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2WT

2WT
Name:	2-[3-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutanoyl}amino)phenyl]-6-hydroxy-3-iodo-1-methyl-1H-indole-5-carboxylic acid
Formula:	C28 H24 I N3 O7
SMILES:	O=C(O)c1cc2c(I)c(n(c2cc1O)C)c3cc(ccc3)NC(=O)CCC(=O)NCc4ccc5OCOc5c4
InChi:	InChI=1S/C28H24IN3O7/c1-32-20-12-21(33)19(28(36)37)11-18(20)26(29)27(32)16-3-2-4-17(10-16)31-25(35)8-7-24(34)30-13-15-5-6-22-23(9-15)39-14-38-22/h2-6,9-12,33H,7-8,13-14H2,1H3,(H,30,34)(H,31,35)(H,36,37)
Definition date:	2014-03-21
Last modified:	2015-04-10
Release date:	2015-04-15
Identifier:	2-[3-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutanoyl}amino)phenyl]-6-hydroxy-3-iodo-1-methyl-1H-indole-5-carboxylic acid

A3V

A3V
Name:	(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
Formula:	C16 H25 N O2
SMILES:	O(c1cc(ccc1)C(O)CCN)CC2CCCCC2
InChi:	InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1
Definition date:	2014-11-12
Last modified:	2015-04-10
Release date:	2015-04-15
Identifier:	(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol

A6V

A6V
Name:	(1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol
Formula:	C19 H29 N O2
SMILES:	OC(c2cc(OCC1=C(C)CCCC1(C)C)ccc2)CCN
InChi:	InChI=1S/C19H29NO2/c1-14-6-5-10-19(2,3)17(14)13-22-16-8-4-7-15(12-16)18(21)9-11-20/h4,7-8,12,18,21H,5-6,9-11,13,20H2,1-3H3/t18-/m1/s1
Definition date:	2014-11-12
Last modified:	2015-04-10
Release date:	2015-04-15
Identifier:	(1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol

6DD

6DD
Name:	N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}benzoyl)-L-glutamic acid
Formula:	C22 H21 N5 O7
SMILES:	O=C(O)C(NC(=O)c1ccc(cc1)N(C=O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O
InChi:	InChI=1S/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/t17-/m0/s1
Definition date:	2014-07-01
Last modified:	2015-04-10
Release date:	2015-04-15
Identifier:	N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}benzoyl)-L-glutamic acid

3YQ

3YQ
Name:	{[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid)
Formula:	C7 H12 N2 O6 P2
SMILES:	O=P(O)(O)C(Nc1ncccc1C)P(=O)(O)O
InChi:	InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
Definition date:	2014-12-11
Last modified:	2015-04-10
Release date:	2015-04-15
Identifier:	{[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid)

3ZC

3ZC
Name:	6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methylnaphthalene-1-carboxamide
Formula:	C26 H25 N3 O4
SMILES:	O=C(NC)c5cccc4cc(Oc2c3cc(OC)c(OCC1(N)CC1)cc3ncc2)ccc45
InChi:	InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)
Definition date:	2014-12-12
Last modified:	2015-04-10
Release date:	2015-04-15
Identifier:	6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methylnaphthalene-1-carboxamide

43G

43G
Name:	1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one
Formula:	C17 H13 N O2
SMILES:	O=C3C=CN(c2cccc(c1ccccc1)c2)C=C3O
InChi:	InChI=1S/C17H13NO2/c19-16-9-10-18(12-17(16)20)15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,20H
Definition date:	2015-01-26
Last modified:	2015-04-10
Release date:	2015-04-15
Identifier:	1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one

43H

43H
Name:	[1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid
Formula:	C17 H14 B N O4
SMILES:	O=C3C(=CN(c2cccc(c1ccccc1)c2)C=C3O)B(O)O
InChi:	InChI=1S/C17H14BNO4/c20-16-11-19(10-15(17(16)21)18(22)23)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11,20,22-23H
Definition date:	2015-01-26
Last modified:	2015-04-10
Release date:	2015-04-15
Identifier:	[1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid

43J

43J
Name:	2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one
Formula:	C17 H14 N2 O2
SMILES:	O=C3C(O)=CN=C(c2cccc(c1ccccc1)c2)N3C
InChi:	InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3
Definition date:	2015-01-26
Last modified:	2015-04-10
Release date:	2015-04-15
Identifier:	2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one

HRX

HRX
Name:	[1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid)
Formula:	C8 H13 N O7 P2
SMILES:	O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O
InChi:	InChI=1S/C8H13NO7P2/c10-8(17(11,12)13,18(14,15)16)4-3-7-2-1-5-9-6-7/h1-2,5-6,10H,3-4H2,(H2,11,12,13)(H2,14,15,16)
Definition date:	2014-12-10
Last modified:	2015-04-10
Release date:	2015-04-15
Identifier:	[1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid)

4EW

4EW
Name:	2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine
Formula:	C20 H19 Cl F N9
SMILES:	C1C6CCC(C1)C(Nc4c(cnc(c3c2cc(Cl)cnc2nc3)n4)F)C6c5nnnn5
InChi:	InChI=1S/C20H19ClFN9/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20-28-30-31-29-20/h5-10,15-16H,1-4H2,(H,23,24)(H,25,26,27)(H,28,29,30,31)/t9-,10+,15-,16-/m0/s1
Definition date:	2015-03-12
Last modified:	2015-04-10
Release date:	2015-04-15
Identifier:	2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine

JD1

JD1
Name:	[({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
Formula:	C15 H20 N2 O7 P2
SMILES:	O=P(O)(O)C(Nc1cc(cnc1)c2ccc(OC(C)C)cc2)P(=O)(O)O
InChi:	InChI=1S/C15H20N2O7P2/c1-10(2)24-14-5-3-11(4-6-14)12-7-13(9-16-8-12)17-15(25(18,19)20)26(21,22)23/h3-10,15,17H,1-2H3,(H2,18,19,20)(H2,21,22,23)
Definition date:	2014-03-31
Last modified:	2015-04-10
Release date:	2015-04-15
Identifier:	[({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)

TGU

TGU
Name:	TRIGALACTURONIC ACID
Formula:	C18 H26 O19
SMILES:	C1(C(C(C(C(C(=O)O)O1)OC2C(C(C(C(C(O)=O)O2)OC3C(C(C(C(C(O)=O)O3)O)O)O)O)O)O)O)O
InChi:	InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17+,18-/m0/s1
Definition date:	2007-08-08
Last modified:	2015-04-09
Identifier:	beta-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronic acid

H4M

H4M
Name:	5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN
Formula:	C31 H45 N6 O16 P
SMILES:	N1=C(N)NC(C2=C1NC(C3N2CN(C3C)c4ccc(cc4)CC(C(O)C(O)COC5OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C5O)O)C)=O
InChi:	InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19?,20+,22+,24-,25+,26+,30-/m0/s1
Definition date:	2004-12-16
Last modified:	2015-04-08
Identifier:	1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-{5-O-[(R)-(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol

NGI

NGI
Name:	2-[P-(2-CARBOXYETHYL)PHENYLETHYL-AMINO]-5'-N-ETHYLCARBOXAMIDO ADENOSINE
Formula:	C23 H29 N7 O6
SMILES:	CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(NCCc4ccc(CCC(O)=O)cc4)nc23
InChi:	InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
Definition date:	2015-03-23
Last modified:	2015-04-03
Release date:	2015-04-08
Identifier:	3-[4-[2-[[6-azanyl-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid

5OX

5OX
Name:	(7E,11Z,14Z,17Z,20Z)-5-oxotricosa-7,11,14,17,20-pentaenoic acid
Formula:	C23 H34 O3
SMILES:	O=C(O)CCCC(=O)C[C@H]=[C@H]CC[C@H]=[C@H]C[C@H]=[C@H]C[C@H]=CCC=C/CC
InChi:	InChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-18-21-23(25)26/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-21H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,17-16+
Definition date:	2014-11-26
Last modified:	2015-04-03
Release date:	2015-04-08
Identifier:	(7E,11Z,14Z,17Z,20Z)-5-oxotricosa-7,11,14,17,20-pentaenoic acid

O17

O17
Name:	(2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide
Formula:	C30 H35 N7 O3
SMILES:	O=C(NCCOC)C=Cc1ccc(cc1OCC#N)Nc5nc(NC42CC3CC(CC(C2)C3)C4)c(C#N)c(c5)N
InChi:	InChI=1S/C30H35N7O3/c1-39-9-7-34-28(38)5-3-22-2-4-23(13-26(22)40-8-6-31)35-27-14-25(33)24(18-32)29(36-27)37-30-15-19-10-20(16-30)12-21(11-19)17-30/h2-5,13-14,19-21H,7-12,15-17H2,1H3,(H,34,38)(H4,33,35,36,37)/b5-3+/t19-,20+,21-,30-
Definition date:	2014-09-11
Last modified:	2015-04-03
Release date:	2015-04-08
Identifier:	(2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide

WBI

WBI
Name:	N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)-4-(piperidin-1-yl)benzamide
Formula:	C22 H22 N4 O2
SMILES:	O=C2NC=C(c1ccncc1)C=C2NC(=O)c3ccc(cc3)N4CCCCC4
InChi:	InChI=1S/C22H22N4O2/c27-21(17-4-6-19(7-5-17)26-12-2-1-3-13-26)25-20-14-18(15-24-22(20)28)16-8-10-23-11-9-16/h4-11,14-15H,1-3,12-13H2,(H,24,28)(H,25,27)
Definition date:	2014-03-25
Last modified:	2015-04-03
Release date:	2015-04-08
Identifier:	N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)-4-(piperidin-1-yl)benzamide

O38

O38
Name:	6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile
Formula:	C24 H25 N7 O
SMILES:	N#Cc2ccc(nc2NC1CCCCC1)Nc4cc(OCC#N)c(c3cn(nc3)C)cc4
InChi:	InChI=1S/C24H25N7O/c1-31-16-18(15-27-31)21-9-8-20(13-22(21)32-12-11-25)28-23-10-7-17(14-26)24(30-23)29-19-5-3-2-4-6-19/h7-10,13,15-16,19H,2-6,12H2,1H3,(H2,28,29,30)
Definition date:	2014-09-11
Last modified:	2015-04-03
Release date:	2015-04-08
Identifier:	6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile

S74

S74
Name:	3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid
Formula:	C30 H32 N2 O4
SMILES:	O=C(NC3C(c1ccccc1)C3c2ccccc2)N5CCC(Oc4ccc(cc4)CCC(=O)O)CC5
InChi:	InChI=1S/C30H32N2O4/c33-26(34)16-13-21-11-14-24(15-12-21)36-25-17-19-32(20-18-25)30(35)31-29-27(22-7-3-1-4-8-22)28(29)23-9-5-2-6-10-23/h1-12,14-15,25,27-29H,13,16-20H2,(H,31,35)(H,33,34)/t27-,28+,29+
Definition date:	2014-12-12
Last modified:	2015-04-03
Release date:	2015-04-08
Identifier:	3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid

S94

S94
Name:	4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide
Formula:	C21 H24 N2 O2
SMILES:	O=C(NC2CC2c1ccccc1)N4CCC(Oc3ccccc3)CC4
InChi:	InChI=1S/C21H24N2O2/c24-21(22-20-15-19(20)16-7-3-1-4-8-16)23-13-11-18(12-14-23)25-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,22,24)/t19-,20+/m1/s1
Definition date:	2014-12-16
Last modified:	2015-04-03
Release date:	2015-04-08
Identifier:	4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide

2W8

2W8
Name:	3-(3'-nitrobiphenyl-3-yl)propanoic acid
Formula:	C15 H13 N O4
SMILES:	O=[N+]([O-])c2cc(c1cccc(c1)CCC(=O)O)ccc2
InChi:	InChI=1S/C15H13NO4/c17-15(18)8-7-11-3-1-4-12(9-11)13-5-2-6-14(10-13)16(19)20/h1-6,9-10H,7-8H2,(H,17,18)
Definition date:	2014-03-07
Last modified:	2015-04-03
Release date:	2015-04-08
Identifier:	3-(3'-nitrobiphenyl-3-yl)propanoic acid

2W9

2W9
Name:	3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid
Formula:	C13 H11 N O5
SMILES:	O=[N+]([O-])c2oc(c1cc(ccc1)CCC(=O)O)cc2
InChi:	InChI=1S/C13H11NO5/c15-13(16)7-4-9-2-1-3-10(8-9)11-5-6-12(19-11)14(17)18/h1-3,5-6,8H,4,7H2,(H,15,16)
Definition date:	2014-03-10
Last modified:	2015-04-03
Release date:	2015-04-08
Identifier:	3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid

2WB

2WB
Name:	{2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid
Formula:	C18 H13 N O5
SMILES:	[O-][N+](=O)c3cccc(c2oc(c1c(cccc1)CC(=O)O)cc2)c3
InChi:	InChI=1S/C18H13NO5/c20-18(21)11-12-4-1-2-7-15(12)17-9-8-16(24-17)13-5-3-6-14(10-13)19(22)23/h1-10H,11H2,(H,20,21)
Definition date:	2014-03-10
Last modified:	2015-04-03
Release date:	2015-04-08
Identifier:	{2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid

2WF

2WF
Name:	N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide
Formula:	C18 H15 N3 O
SMILES:	O=C(Nc1nccc(c1)c3cc2cnccc2cc3)C4CC4
InChi:	InChI=1S/C18H15N3O/c22-18(13-2-3-13)21-17-10-15(6-8-20-17)14-4-1-12-5-7-19-11-16(12)9-14/h1,4-11,13H,2-3H2,(H,20,21,22)
Definition date:	2014-03-11
Last modified:	2015-04-03
Release date:	2015-04-08
Identifier:	N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide

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