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7U7

7U7
Name:	6-[2-({cyclopropyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
Formula:	C27 H29 N O5
SMILES:	c4c(CN(C1CC1)C(c3ccc(c2occc2)cc3)=O)c(OCCCCCC(O)=O)ccc4
InChi:	InChI=1S/C27H29NO5/c29-26(30)10-2-1-5-17-32-25-8-4-3-7-22(25)19-28(23-15-16-23)27(31)21-13-11-20(12-14-21)24-9-6-18-33-24/h3-4,6-9,11-14,18,23H,1-2,5,10,15-17,19H2,(H,29,30)
Definition date:	2016-12-06
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	6-[2-({cyclopropyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid

7UA

7UA
Name:	6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
Formula:	C27 H29 N O5
SMILES:	c4c(CN(C1CC1)C(c3ccc(c2cocc2)cc3)=O)c(ccc4)OCCCCCC(O)=O
InChi:	InChI=1S/C27H29NO5/c29-26(30)8-2-1-5-16-33-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-32-19-23/h3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30)
Definition date:	2016-12-06
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid

7UD

7UD
Name:	6-[2-({benzyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
Formula:	C31 H31 N O5
SMILES:	c4c(CN(Cc1ccccc1)C(c3ccc(c2cocc2)cc3)=O)c(ccc4)OCCCCCC(=O)O
InChi:	InChI=1S/C31H31NO5/c33-30(34)13-5-2-8-19-37-29-12-7-6-11-27(29)22-32(21-24-9-3-1-4-10-24)31(35)26-16-14-25(15-17-26)28-18-20-36-23-28/h1,3-4,6-7,9-12,14-18,20,23H,2,5,8,13,19,21-22H2,(H,33,34)
Definition date:	2016-12-06
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	6-[2-({benzyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid

7UG

7UG
Name:	6-[2-({benzyl[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
Formula:	C31 H31 N O4 S
SMILES:	c4c(CN(Cc1ccccc1)C(c3ccc(c2cscc2)cc3)=O)c(ccc4)OCCCCCC(=O)O
InChi:	InChI=1S/C31H31NO4S/c33-30(34)13-5-2-8-19-36-29-12-7-6-11-27(29)22-32(21-24-9-3-1-4-10-24)31(35)26-16-14-25(15-17-26)28-18-20-37-23-28/h1,3-4,6-7,9-12,14-18,20,23H,2,5,8,13,19,21-22H2,(H,33,34)
Definition date:	2016-12-06
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	6-[2-({benzyl[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid

7UJ

7UJ
Name:	6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid
Formula:	C29 H33 N O4
SMILES:	c1c(c(ccc1)OCCCCCC(O)=O)CN(C(C)C)C(c2ccc(cc2)c3ccccc3)=O
InChi:	InChI=1S/C29H33NO4/c1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)
Definition date:	2016-12-06
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid

7UY

7UY
Name:	6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
Formula:	C27 H31 N O4 S
SMILES:	c1cccc(c1CN(C(C)C)C(c2ccc(cc2)c3ccsc3)=O)OCCCCCC(O)=O
InChi:	InChI=1S/C27H31NO4S/c1-20(2)28(27(31)22-13-11-21(12-14-22)24-15-17-33-19-24)18-23-8-5-6-9-25(23)32-16-7-3-4-10-26(29)30/h5-6,8-9,11-15,17,19-20H,3-4,7,10,16,18H2,1-2H3,(H,29,30)
Definition date:	2016-12-06
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid

7V1

7V1
Name:	6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
Formula:	C27 H31 N O5
SMILES:	c3c(CN(C(C)C)C(c1ccc(cc1)c2ccco2)=O)c(OCCCCCC(=O)O)ccc3
InChi:	InChI=1S/C27H31NO5/c1-20(2)28(27(31)22-15-13-21(14-16-22)24-11-8-18-33-24)19-23-9-5-6-10-25(23)32-17-7-3-4-12-26(29)30/h5-6,8-11,13-16,18,20H,3-4,7,12,17,19H2,1-2H3,(H,29,30)
Definition date:	2016-12-06
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid

7V4

7V4
Name:	6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
Formula:	C27 H31 N O5
SMILES:	c3c(CN(C(C)C)C(c1ccc(cc1)c2ccoc2)=O)c(ccc3)OCCCCCC(O)=O
InChi:	InChI=1S/C27H31NO5/c1-20(2)28(27(31)22-13-11-21(12-14-22)24-15-17-32-19-24)18-23-8-5-6-9-25(23)33-16-7-3-4-10-26(29)30/h5-6,8-9,11-15,17,19-20H,3-4,7,10,16,18H2,1-2H3,(H,29,30)
Definition date:	2016-12-06
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid

4W0

4W0
Name:	5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one
Formula:	C24 H17 F4 N O2
SMILES:	c1cc2c(c(c1)F)C(C(=C(N2)c3ccc(cc3)Cc4ccc(OC(F)(F)F)cc4)C)=O
InChi:	InChI=1S/C24H17F4NO2/c1-14-22(29-20-4-2-3-19(25)21(20)23(14)30)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)31-24(26,27)28/h2-12H,13H2,1H3,(H,29,30)
Definition date:	2015-06-09
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one

6L1

6L1
Name:	5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine
Formula:	C14 H21 N6 O8 P
SMILES:	c21n(cnc1c(ncn2)N)C3OC(COP(OC(CC(C)N)=O)(O)=O)C(O)C3O
InChi:	InChI=1S/C14H21N6O8P/c1-6(15)2-8(21)28-29(24,25)26-3-7-10(22)11(23)14(27-7)20-5-19-9-12(16)17-4-18-13(9)20/h4-7,10-11,14,22-23H,2-3,15H2,1H3,(H,24,25)(H2,16,17,18)/t6-,7+,10+,11+,14+/m0/s1
Definition date:	2016-04-26
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine

6QT

6QT
Name:	(2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one
Formula:	C15 H12 O4
SMILES:	Oc1cccc(c1)[CH]2CC(=O)c3cc(O)ccc3O2
InChi:	InChI=1S/C15H12O4/c16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h1-7,15-17H,8H2/t15-/m1/s1
Definition date:	2016-05-26
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	(2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one

BMK

BMK
Name:	(5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene
Formula:	C16 H15 N
SMILES:	CC23c1c(cccc1)CC(N2)c4ccccc34
InChi:	InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1
Definition date:	2017-01-31
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	(5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene

5MJ

5MJ
Name:	3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide
Formula:	C20 H19 Cl N2 O3
SMILES:	COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
InChi:	InChI=1S/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)
Definition date:	2015-10-22
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide

GH4

GH4
Name:	4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile
Formula:	C21 H19 F N4 O3
SMILES:	Fc1cnc(C=N)nc1N(CCOc2ccccc2)Cc3ccc4OCOc4c3
InChi:	InChI=1S/C21H19FN4O3/c22-17-12-24-20(11-23)25-21(17)26(8-9-27-16-4-2-1-3-5-16)13-15-6-7-18-19(10-15)29-14-28-18/h1-7,10-12,23H,8-9,13-14H2/b23-11+
Definition date:	2016-12-21
Last modified:	2017-03-17
Release date:	2017-03-22
Identifier:	~{N}-(1,3-benzodioxol-5-ylmethyl)-5-fluoranyl-2-(iminomethyl)-~{N}-(2-phenoxyethyl)pyrimidin-4-amine

6X4

6X4
Name:	[6-[[(2~{R})-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-5-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-2-oxidanylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]azanium
Formula:	C20 H37 N6 O8
SMILES:	C[CH](O)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)N[CH](CCCC[NH3+])C(=O)N[CH](C)C(N)=O)C(O)=O
InChi:	InChI=1S/C20H36N6O8/c1-10(16(22)29)23-19(32)13(6-4-5-9-21)25-15(28)8-7-14(20(33)34)26-17(30)11(2)24-18(31)12(3)27/h10-14,27H,4-9,21H2,1-3H3,(H2,22,29)(H,23,32)(H,24,31)(H,25,28)(H,26,30)(H,33,34)/p+1/t10-,11+,12-,13-,14-/m1/s1
Definition date:	2015-11-20
Last modified:	2017-03-16
Release date:	2016-10-12
Identifier:	[6-[[(2~{R})-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-5-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-2-oxidanylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]azanium

KZZ

KZZ
Name:	1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
Formula:	C32 H33 N5 O2
SMILES:	COc1ccc(CN2CCc3n(CCN)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
InChi:	InChI=1S/C32H33N5O2/c1-39-30-14-13-24(26-11-4-5-12-27(26)30)20-36-17-15-29-28(21-36)31(35-37(29)18-16-33)32(38)34-19-23-9-6-8-22-7-2-3-10-25(22)23/h2-14H,15-21,33H2,1H3,(H,34,38)
Definition date:	2016-12-19
Last modified:	2017-03-10
Release date:	2017-03-15
Identifier:	1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide

XKA

XKA
Name:	[2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
Formula:	C18 H19 N5 O6 S2
SMILES:	Cc1nc(sc1C(=O)c2sc(N[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nc2)c4cnccn4
InChi:	InChI=1S/C18H19N5O6S2/c1-7-15(31-17(22-7)8-4-19-2-3-20-8)12(26)10-5-21-18(30-10)23-16-14(28)13(27)11(25)9(6-24)29-16/h2-5,9,11,13-14,16,24-25,27-28H,6H2,1H3,(H,21,23)/t9-,11-,13+,14+,16+/m1/s1
Definition date:	2017-01-10
Last modified:	2017-03-10
Release date:	2017-03-15
Identifier:	[2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone

YL4

YL4
Name:	[(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid
Formula:	C22 H20 N3 O4 P S
SMILES:	c1c(ccc2c1CCO2)C(Nc3ncnc4sc(cc34)c5ccc(cc5)C)P(O)(O)=O
InChi:	InChI=1S/C22H20N3O4PS/c1-13-2-4-14(5-3-13)19-11-17-20(23-12-24-22(17)31-19)25-21(30(26,27)28)16-6-7-18-15(10-16)8-9-29-18/h2-7,10-12,21H,8-9H2,1H3,(H,23,24,25)(H2,26,27,28)/t21-/m1/s1
Definition date:	2016-05-12
Last modified:	2017-03-10
Release date:	2017-03-15
Identifier:	[(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid

YL5

YL5
Name:	[(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid
Formula:	C21 H19 F N3 O3 P S
SMILES:	c1c(cccc1F)CC(P(O)(=O)O)Nc2ncnc3c2cc(s3)c4ccc(cc4)C
InChi:	InChI=1S/C21H19FN3O3PS/c1-13-5-7-15(8-6-13)18-11-17-20(23-12-24-21(17)30-18)25-19(29(26,27)28)10-14-3-2-4-16(22)9-14/h2-9,11-12,19H,10H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1
Definition date:	2016-05-12
Last modified:	2017-03-10
Release date:	2017-03-15
Identifier:	[(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid

YL6

YL6
Name:	[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
Formula:	C21 H18 Cl F N3 O3 P S
SMILES:	c1c(Cl)c(C)ccc1c2cc3c(ncnc3s2)NC(Cc4cc(F)ccc4)P(O)(=O)O
InChi:	InChI=1S/C21H18ClFN3O3PS/c1-12-5-6-14(9-17(12)22)18-10-16-20(24-11-25-21(16)31-18)26-19(30(27,28)29)8-13-3-2-4-15(23)7-13/h2-7,9-11,19H,8H2,1H3,(H,24,25,26)(H2,27,28,29)/t19-/m1/s1
Definition date:	2016-05-12
Last modified:	2017-03-10
Release date:	2017-03-15
Identifier:	[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid

OCD

OCD
Name:	octadecanal
Formula:	C18 H36 O
SMILES:	C(CCCCCCCCCCCCCCCCC)=O
InChi:	InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3
Definition date:	2016-07-29
Last modified:	2017-03-10
Release date:	2017-03-15
Identifier:	octadecanal

SH5

SH5
Name:	5'-O-[(S)-[(8-bromooctanoyl)oxy](hydroxy)phosphoryl]adenosine
Formula:	C18 H27 Br N5 O8 P
SMILES:	BrCCCCCCCC(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C18H27BrN5O8P/c19-7-5-3-1-2-4-6-12(25)32-33(28,29)30-8-11-14(26)15(27)18(31-11)24-10-23-13-16(20)21-9-22-17(13)24/h9-11,14-15,18,26-27H,1-8H2,(H,28,29)(H2,20,21,22)/t11-,14-,15-,18-/m1/s1
Definition date:	2014-04-24
Last modified:	2017-03-10
Release date:	2017-03-15
Identifier:	5'-O-[(S)-[(8-bromooctanoyl)oxy](hydroxy)phosphoryl]adenosine

SH6

SH6
Name:	8-bromooctanoic acid
Formula:	C8 H15 Br O2
SMILES:	O=C(O)CCCCCCCBr
InChi:	InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)
Definition date:	2014-05-02
Last modified:	2017-03-10
Release date:	2017-03-15
Identifier:	8-bromooctanoic acid

81P

81P
Name:	4-(methylamino)benzoic acid
Formula:	C8 H9 N O2
SMILES:	CNc1ccc(cc1)C(O)=O
InChi:	InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
Definition date:	2016-12-14
Last modified:	2017-03-10
Release date:	2017-03-15
Identifier:	4-(methylamino)benzoic acid

82D

82D
Name:	(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
Formula:	C22 H25 Br F N3
SMILES:	c12c(cccc1)n(cc2C4CN(Cc3c(Br)cccc3F)CC4N(C)C)C
InChi:	InChI=1S/C22H25BrFN3/c1-25(2)22-14-27(13-18-19(23)8-6-9-20(18)24)12-17(22)16-11-26(3)21-10-5-4-7-15(16)21/h4-11,17,22H,12-14H2,1-3H3/t17-,22+/m1/s1
Definition date:	2016-12-15
Last modified:	2017-03-10
Release date:	2017-03-15
Identifier:	(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine

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