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4Q5

4Q5
Name:	N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
Formula:	C39 H67 N5 O7
SMILES:	N(C(C(C)C)C(=O)NC(C(N(C(C(CC(=O)N1C(CCC1)C(C(C)C(=O)NC(C)C(O)c2ccccc2)OC)OC)C(C)CC)C)=O)C(C)C)C
InChi:	InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1
Definition date:	2015-05-08
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide

54S

54S
Name:	N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide
Formula:	C26 H26 Cl N3 O4
SMILES:	C(CC(NCCC(Nc1cc(ccc1)C(O)=O)=O)=O)NCc2ccc(c(c2)Cl)c3ccccc3
InChi:	InChI=1S/C26H26ClN3O4/c27-23-15-18(9-10-22(23)19-5-2-1-3-6-19)17-28-13-11-24(31)29-14-12-25(32)30-21-8-4-7-20(16-21)26(33)34/h1-10,15-16,28H,11-14,17H2,(H,29,31)(H,30,32)(H,33,34)
Definition date:	2015-07-24
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide

54Z

54Z
Name:	1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine
Formula:	C8 H7 Cl F3 N O
SMILES:	c1(Cl)cc(ccc1OC(F)(F)F)CN
InChi:	InChI=1S/C8H7ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H,4,13H2
Definition date:	2015-07-26
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine

55N

55N
Name:	(2R,4R)-2-(acetyloxy)-5-methyl-4-(methylamino)hexanoic acid
Formula:	C10 H19 N O4
SMILES:	N(C(C(C)C)CC(OC(C)=O)C(O)=O)C
InChi:	InChI=1S/C10H19NO4/c1-6(2)8(11-4)5-9(10(13)14)15-7(3)12/h6,8-9,11H,5H2,1-4H3,(H,13,14)/t8-,9-/m1/s1
Definition date:	2015-07-30
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	(2R,4R)-2-(acetyloxy)-5-methyl-4-(methylamino)hexanoic acid

55P

55P
Name:	(2R,4R)-4-amino-2-methyl-5-phenylpentanoic acid
Formula:	C12 H17 N O2
SMILES:	NC(CC(C(=O)O)C)Cc1ccccc1
InChi:	InChI=1S/C12H17NO2/c1-9(12(14)15)7-11(13)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)/t9-,11-/m1/s1
Definition date:	2015-07-30
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	(2R,4R)-4-amino-2-methyl-5-phenylpentanoic acid

FUH

FUH
Name:	[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate
Formula:	C20 H33 N3 O16 P2
SMILES:	C[CH](O)CC(=O)N[CH]1[CH](O)[CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1O
InChi:	InChI=1S/C20H33N3O16P2/c1-8-6-23(20(30)22-18(8)29)14-5-11(25)12(37-14)7-35-40(31,32)39-41(33,34)38-19-17(28)15(16(27)10(3)36-19)21-13(26)4-9(2)24/h6,9-12,14-17,19,24-25,27-28H,4-5,7H2,1-3H3,(H,21,26)(H,31,32)(H,33,34)(H,22,29,30)/t9-,10-,11+,12-,14-,15+,16+,17-,19-/m1/s1
Definition date:	2016-07-18
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate

4SJ

4SJ
Name:	N,beta,beta-trimethyl-L-phenylalanine
Formula:	C12 H17 N O2
SMILES:	c1c(cccc1)C(C)(C)C(C(O)=O)NC
InChi:	InChI=1S/C12H17NO2/c1-12(2,10(13-3)11(14)15)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3,(H,14,15)/t10-/m1/s1
Definition date:	2015-05-21
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	N,beta,beta-trimethyl-L-phenylalanine

4SL

4SL
Name:	N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
Formula:	C27 H43 N3 O4
SMILES:	c1c(cccc1)C(C)(C)C(C(=O)NC(C(N(C(C(C)C)/C=C(C(=O)O)C)C)=O)C(C)(C)C)NC
InChi:	InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16-/t20-,21-,22-/m1/s1
Definition date:	2015-05-21
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide

MY8

MY8
Name:	Mycinamicin VIII
Formula:	C29 H49 N O6
SMILES:	CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)[CH](O)C=CC=C[CH]1C
InChi:	InChI=1S/C29H49NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-25,27-29,31,33H,9,16-17H2,1-8H3/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,24+,25+,27+,28+,29-/m0/s1
Definition date:	2015-11-22
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	(3E,5S,6S,7S,9R,10S,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-10-oxidanyl-1-oxacyclohexadeca-3,11,13-trien-2-one

N4R

N4R
Name:	NEXTURASTAT A
Formula:	C19 H23 N3 O3
SMILES:	CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc2ccccc2
InChi:	InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
Definition date:	2016-03-18
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	4-[[butyl(phenylcarbamoyl)amino]methyl]-N-oxidanyl-benzamide

LBH

LBH
Name:	Panobinostat
Formula:	C21 H23 N3 O2
SMILES:	Cc1[nH]c2ccccc2c1CCNCc3ccc(C=CC(=O)NO)cc3
InChi:	InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
Definition date:	2015-10-29
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	(~{E})-3-[4-[[2-(2-methyl-1~{H}-indol-3-yl)ethylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide

5OG

5OG
Name:	Belinostat
Formula:	C15 H14 N2 O4 S
SMILES:	ONC(=O)C=Cc1cccc(c1)[S](=O)(=O)Nc2ccccc2
InChi:	InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
Definition date:	2015-10-29
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	(~{E})-~{N}-oxidanyl-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide

5OK

5OK
Name:	Oxamflatin
Formula:	C17 H14 N2 O4 S
SMILES:	ONC(=O)C=CC#Cc1cccc(N[S](=O)(=O)c2ccccc2)c1
InChi:	InChI=1S/C17H14N2O4S/c20-17(18-21)12-5-4-7-14-8-6-9-15(13-14)19-24(22,23)16-10-2-1-3-11-16/h1-3,5-6,8-13,19,21H,(H,18,20)/b12-5+
Definition date:	2015-10-29
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	(~{E})-~{N}-oxidanyl-5-[3-(phenylsulfonylamino)phenyl]pent-2-en-4-ynamide

64B

64B
Name:	methyl (2Z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
Formula:	C14 H11 F N2 O4 S
SMILES:	C(/C(C(=O)OC)=C1/SCC(N1c2c(cc(OC)cc2)F)=O)#N
InChi:	InChI=1S/C14H11FN2O4S/c1-20-8-3-4-11(10(15)5-8)17-12(18)7-22-13(17)9(6-16)14(19)21-2/h3-5H,7H2,1-2H3/b13-9-
Definition date:	2016-01-25
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	methyl (2Z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

6A9

6A9
Name:	N-9'-methoxynonyl-1-deoxynojirimycin
Formula:	C16 H33 N O5
SMILES:	C(CCCCCN1CC(C(C(C1CO)O)O)O)CCCOC
InChi:	InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3/t13-,14+,15-,16-/m1/s1
Definition date:	2016-02-25
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol

6DF

6DF
Name:	[6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate
Formula:	C16 H19 N2 O5 P
SMILES:	C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2ccccc2
InChi:	InChI=1S/C16H19N2O5P/c1-11(13-6-4-3-5-7-13)18-9-15-14(10-23-24(20,21)22)8-17-12(2)16(15)19/h3-9,11,19H,10H2,1-2H3,(H2,20,21,22)/b18-9+/t11-/m1/s1
Definition date:	2016-03-18
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	[6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate

6E7

6E7
Name:	4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid
Formula:	C20 H17 N3 O3
SMILES:	c1(cc(ccn1)C(NCCc2ccccc2)=O)c3nccc(C(=O)O)c3
InChi:	InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)
Definition date:	2016-03-21
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid

6E8

6E8
Name:	5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C11 H12 N4 O
SMILES:	c2nn1C(=O)C(C(C)C)=C(C)Nc1c2C#N
InChi:	InChI=1S/C11H12N4O/c1-6(2)9-7(3)14-10-8(4-12)5-13-15(10)11(9)16/h5-6,14H,1-3H3
Definition date:	2016-03-21
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

6EB

6EB
Name:	8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol
Formula:	C15 H14 F3 N5 O2
SMILES:	c3(OCCCC(F)(F)F)nc(O)c2c(c(c1ncn(C)c1)ncc2)n3
InChi:	InChI=1S/C15H14F3N5O2/c1-23-7-10(20-8-23)12-11-9(3-5-19-12)13(24)22-14(21-11)25-6-2-4-15(16,17)18/h3,5,7-8H,2,4,6H2,1H3,(H,21,22,24)
Definition date:	2016-03-22
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol

6ED

6ED
Name:	3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid
Formula:	C20 H20 F3 N5 O2
SMILES:	n3c(Nc1c(C(O)=O)ccnc1)c2c(ccc(c2)F)n3CCN4CCC(CC4)(F)F
InChi:	InChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30)
Definition date:	2016-03-22
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid

6EN

6EN
Name:	3-[(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid
Formula:	C14 H12 N4 O2
SMILES:	c13ncccc1c(Nc2c(C(O)=O)ccnc2)cn3C
InChi:	InChI=1S/C14H12N4O2/c1-18-8-12(9-3-2-5-16-13(9)18)17-11-7-15-6-4-10(11)14(19)20/h2-8,17H,1H3,(H,19,20)
Definition date:	2016-03-23
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	3-[(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid

6EO

6EO
Name:	3-{[(4-chlorophenyl)acetyl]amino}pyridine-4-carboxylic acid
Formula:	C14 H11 Cl N2 O3
SMILES:	c1c(ccc(c1)Cl)CC(Nc2cnccc2C(=O)O)=O
InChi:	InChI=1S/C14H11ClN2O3/c15-10-3-1-9(2-4-10)7-13(18)17-12-8-16-6-5-11(12)14(19)20/h1-6,8H,7H2,(H,17,18)(H,19,20)
Definition date:	2016-03-23
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	3-{[(4-chlorophenyl)acetyl]amino}pyridine-4-carboxylic acid

6EP

6EP
Name:	2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
Formula:	C17 H14 Cl N3 O3
SMILES:	c2c(n(c1cc(ccn1)C(=O)O)nc2)OCc3ccc(Cl)cc3C
InChi:	InChI=1S/C17H14ClN3O3/c1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15/h2-9H,10H2,1H3,(H,22,23)
Definition date:	2016-03-23
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid

6JV

6JV
Name:	N-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
Formula:	C23 H28 N6 O4 S
SMILES:	c14c(scc1C(=O)Nc2ccc(cc2OC)C(NCCCN3CCN(C)CC3)=O)C(=O)NC=N4
InChi:	InChI=1S/C23H28N6O4S/c1-28-8-10-29(11-9-28)7-3-6-24-21(30)15-4-5-17(18(12-15)33-2)27-22(31)16-13-34-20-19(16)25-14-26-23(20)32/h4-5,12-14H,3,6-11H2,1-2H3,(H,24,30)(H,27,31)(H,25,26,32)
Definition date:	2016-04-20
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	N-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

6KC

6KC
Name:	N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
Formula:	C25 H23 N5 O3 S
SMILES:	c15c(scc1C(=O)Nc2ccc(cc2c3ccccc3)C(N4CCN(C)CC4)=O)C(=O)NC=N5
InChi:	InChI=1S/C25H23N5O3S/c1-29-9-11-30(12-10-29)25(33)17-7-8-20(18(13-17)16-5-3-2-4-6-16)28-23(31)19-14-34-22-21(19)26-15-27-24(22)32/h2-8,13-15H,9-12H2,1H3,(H,28,31)(H,26,27,32)
Definition date:	2016-04-22
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

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