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L6I

L6I
Name:	(3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid
Formula:	C28 H30 N4 O6 S
SMILES:	COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4C[CH](C)Oc5ccccc5[S]4(=O)=O)c3
InChi:	InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1
Definition date:	2015-11-17
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(3S)-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

B6K

B6K
Name:	Biphenyl 3,3',4,4',5,5'-hexakisphosphate
Formula:	C12 H16 O24 P6
SMILES:	O[P](O)(=O)Oc1cc(cc(O[P](O)(O)=O)c1O[P](O)(O)=O)c2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)c(O[P](O)(O)=O)c2
InChi:	InChI=1S/C12H16O24P6/c13-37(14,15)31-7-1-5(2-8(32-38(16,17)18)11(7)35-41(25,26)27)6-3-9(33-39(19,20)21)12(36-42(28,29)30)10(4-6)34-40(22,23)24/h1-4H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)
Definition date:	2015-07-07
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	[2,3-diphosphonooxy-5-(3,4,5-triphosphonooxyphenyl)phenyl] dihydrogen phosphate

60O

60O
Name:	7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C26 H33 N5 O2
SMILES:	Nc1ncnc2n(cc(c3cccc(OC[CH]4CCCCO4)c3)c12)[CH]5C[CH](C5)CN6CCC6
InChi:	InChI=1S/C26H33N5O2/c27-25-24-23(19-5-3-7-21(13-19)33-16-22-6-1-2-10-32-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-8-4-9-30/h3,5,7,13,15,17-18,20,22H,1-2,4,6,8-12,14,16H2,(H2,27,28,29)/t18-,20+,22-/m1/s1
Definition date:	2016-01-12
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

68P

68P
Name:	(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
Formula:	C20 H21 F N2 O
SMILES:	c1(ccc(cc1)F)C3(OCc2c3ccc(C#N)c2)CCCN(C)C
InChi:	InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
Definition date:	2016-02-17
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

68U

68U
Name:	N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide
Formula:	C18 H16 N4 O3 S
SMILES:	CNC(=O)c1ccc4c(n1)c(c3cc2CS(=O)(N(c2cc3)C)=O)cnc4
InChi:	InChI=1S/C18H16N4O3S/c1-19-18(23)15-5-3-12-8-20-9-14(17(12)21-15)11-4-6-16-13(7-11)10-26(24,25)22(16)2/h3-9H,10H2,1-2H3,(H,19,23)
Definition date:	2016-02-18
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide

69D

69D
Name:	(1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
Formula:	C20 H21 Br N2 O
SMILES:	C1(c2c(CO1)cc(cc2)C#N)(c3ccc(cc3)Br)CCCN(C)C
InChi:	InChI=1S/C20H21BrN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
Definition date:	2016-02-19
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile

5D5

5D5
Name:	2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
Formula:	C26 H45 N O6 S
SMILES:	C1C4(C(CC(C1)O)CC(O)C3C2C(C(C(CCC(=O)NCCS(=O)(O)=O)C)CC2)(C)CCC34)C
InChi:	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
Definition date:	2015-09-08
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

5JE

5JE
Name:	2-IMIDAZOL-1-YL-1H-BENZIMIDAZOLE
Formula:	C10 H8 N4
SMILES:	[nH]1c2ccccc2nc1n3ccnc3
InChi:	InChI=1S/C10H8N4/c1-2-4-9-8(3-1)12-10(13-9)14-6-5-11-7-14/h1-7H,(H,12,13)
Definition date:	2015-09-07
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-imidazol-1-yl-1H-benzimidazole

4UJ

4UJ
Name:	2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
Formula:	C16 H11 Cl N2 O S
SMILES:	c3cc(Cl)c(C(Nc1scc(n1)c2ccccc2)=O)cc3
InChi:	InChI=1S/C16H11ClN2OS/c17-13-9-5-4-8-12(13)15(20)19-16-18-14(10-21-16)11-6-2-1-3-7-11/h1-10H,(H,18,19,20)
Definition date:	2015-05-29
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

4UK

4UK
Name:	N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide
Formula:	C22 H21 Cl F2 N4 O2
SMILES:	O=C(NCc1ccc(C(F)F)c(c1)C(=O)Nc3ncc(c2ccc(cc2)Cl)n3)C(C)C
InChi:	InChI=1S/C22H21ClF2N4O2/c1-12(2)20(30)26-10-13-3-8-16(19(24)25)17(9-13)21(31)29-22-27-11-18(28-22)14-4-6-15(23)7-5-14/h3-9,11-12,19H,10H2,1-2H3,(H,26,30)(H2,27,28,29,31)
Definition date:	2015-05-29
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide

4UL

4UL
Name:	2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide
Formula:	C23 H22 F5 N5 O2
SMILES:	O=C(NCc1cnc(C(F)F)c(c1)C(=O)Nc3nc(C)c(c2ccc(cc2)C(F)(F)F)n3)C(C)C
InChi:	InChI=1S/C23H22F5N5O2/c1-11(2)20(34)30-10-13-8-16(18(19(24)25)29-9-13)21(35)33-22-31-12(3)17(32-22)14-4-6-15(7-5-14)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,30,34)(H2,31,32,33,35)
Definition date:	2015-05-29
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide

GZA

GZA
Name:	2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one
Formula:	C17 H13 N5 O2
SMILES:	C(c1ccccc1)n2cc(cn2)OC=4NC(c3ccncc3N=4)=O
InChi:	InChI=1S/C17H13N5O2/c23-16-14-6-7-18-9-15(14)20-17(21-16)24-13-8-19-22(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,23)
Definition date:	2016-01-28
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one

4KS

4KS
Name:	4-methoxyphenol
Formula:	C7 H8 O2
SMILES:	c1(O)ccc(cc1)OC
InChi:	InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
Definition date:	2015-04-01
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	4-methoxyphenol

4L9

4L9
Name:	N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide
Formula:	C24 H25 F2 N3 O3
SMILES:	CC(C(=O)NC1CC=CC(N(C1=O)C)c2ccccc2)NC(Cc3cc(cc(F)c3)F)=O
InChi:	InChI=1S/C24H25F2N3O3/c1-15(27-22(30)13-16-11-18(25)14-19(26)12-16)23(31)28-20-9-6-10-21(29(2)24(20)32)17-7-4-3-5-8-17/h3-8,10-12,14-15,20-21H,9,13H2,1-2H3,(H,27,30)(H,28,31)/t15-,20-,21+/m0/s1
Definition date:	2015-04-08
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide

AUE

AUE
Name:	6-(3-chlorophenyl)pteridine-2,4,7-triamine
Formula:	C12 H10 Cl N7
SMILES:	n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Cl
InChi:	InChI=1S/C12H10ClN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)
Definition date:	2016-02-29
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	6-(3-chlorophenyl)pteridine-2,4,7-triamine

AUG

AUG
Name:	6-(3-bromophenyl)pteridine-2,4,7-triamine
Formula:	C12 H10 Br N7
SMILES:	n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Br
InChi:	InChI=1S/C12H10BrN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)
Definition date:	2016-02-29
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	6-(3-bromophenyl)pteridine-2,4,7-triamine

IY5

IY5
Name:	8-HYDROXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE
Formula:	C15 H9 F3 N2 O2
SMILES:	Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
InChi:	InChI=1S/C15H9F3N2O2/c16-15(17,18)9-6-4-8(5-7-9)13-19-12-10(14(22)20-13)2-1-3-11(12)21/h1-7,21H,(H,19,20,22)
Definition date:	2015-03-27
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	8-oxidanyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

5MK

5MK
Name:	2-azanyl-5-chloranyl-benzamide
Formula:	C7 H7 Cl N2 O
SMILES:	NC(=O)c1cc(Cl)ccc1N
InChi:	InChI=1S/C7H7ClN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11)
Definition date:	2015-10-22
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	2-azanyl-5-chloranyl-benzamide

5QE

5QE
Name:	~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]ethanamide
Formula:	C27 H34 N4 O3 S
SMILES:	C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(C)=O)cc3)c(C#N)c4CC(C)(C)OCc24
InChi:	InChI=1S/C27H34N4O3S/c1-17-14-31(15-18(2)34-17)25-24-16-33-27(4,5)12-22(24)23(13-28)26(30-25)35-11-10-20-6-8-21(9-7-20)29-19(3)32/h6-9,17-18H,10-12,14-16H2,1-5H3,(H,29,32)/t17-,18+
Definition date:	2015-11-10
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]ethanamide

5QF

5QF
Name:	6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
Formula:	C28 H38 N4 O4 S
SMILES:	COCCN1CCN(CC1)c2nc(SCCc3ccc(OC)c(OC)c3)c(C#N)c4CC(C)(C)OCc24
InChi:	InChI=1S/C28H38N4O4S/c1-28(2)17-21-22(18-29)27(37-15-8-20-6-7-24(34-4)25(16-20)35-5)30-26(23(21)19-36-28)32-11-9-31(10-12-32)13-14-33-3/h6-7,16H,8-15,17,19H2,1-5H3
Definition date:	2015-11-10
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

5QG

5QG
Name:	3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
Formula:	C23 H27 N3 O2 S
SMILES:	CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4
InChi:	InChI=1S/C23H27N3O2S/c1-23(2)14-18-19(15-24)22(29-13-8-17-6-4-3-5-7-17)25-21(20(18)16-28-23)26-9-11-27-12-10-26/h3-7H,8-14,16H2,1-2H3
Definition date:	2015-11-10
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

5X8

5X8
Name:	S-adenosyl-L-cysteine
Formula:	C13 H18 N6 O5 S
SMILES:	N[CH](CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
InChi:	InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1
Definition date:	2015-12-17
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	(2~{R})-3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-azanyl-propanoic acid

5XB

5XB
Name:	(2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid
Formula:	C5 H7 N O4 S
SMILES:	OC(=O)[CH]1CS[CH](N1)C(O)=O
InChi:	InChI=1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3+/m0/s1
Definition date:	2015-12-18
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	(2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid

5ZZ

5ZZ
Name:	(2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic acid
Formula:	C8 H13 N O4 S
SMILES:	CC1(C)S[C](C)(N[CH]1C(O)=O)C(O)=O
InChi:	InChI=1S/C8H13NO4S/c1-7(2)4(5(10)11)9-8(3,14-7)6(12)13/h4,9H,1-3H3,(H,10,11)(H,12,13)/t4-,8-/m1/s1
Definition date:	2016-01-06
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	(2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic acid

MBX

MBX
Name:	~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
Formula:	C28 H34 N4 O3 S
SMILES:	C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24
InChi:	InChI=1S/C28H34N4O3S/c1-6-25(33)30-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)34-17-24(22)26(31-27)32-15-18(2)35-19(3)16-32/h6-10,18-19H,1,11-13,15-17H2,2-5H3,(H,30,33)/t18-,19-/m0/s1
Definition date:	2015-11-10
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide

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