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3QD

3QD
Name:	ethylboronic acid
Formula:	C2 H7 B O2
SMILES:	OB(O)CC
InChi:	InChI=1S/C2H7BO2/c1-2-3(4)5/h4-5H,2H2,1H3
Definition date:	2014-10-15
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	ethylboronic acid

3QJ

3QJ
Name:	hexyl(trihydroxy)borate(1-)
Formula:	C6 H16 B O3
SMILES:	O[B-](O)(O)CCCCCC
InChi:	InChI=1S/C6H16BO3/c1-2-3-4-5-6-7(8,9)10/h8-10H,2-6H2,1H3/q-1
Definition date:	2014-10-17
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	hexyl(trihydroxy)borate(1-)

3QK

3QK
Name:	trihydroxy(octyl)borate(1-)
Formula:	C8 H20 B O3
SMILES:	O[B-](O)(O)CCCCCCCC
InChi:	InChI=1S/C8H20BO3/c1-2-3-4-5-6-7-8-9(10,11)12/h10-12H,2-8H2,1H3/q-1
Definition date:	2014-10-17
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	trihydroxy(octyl)borate(1-)

G10

G10
Name:	(3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Formula:	C27 H35 F2 N3 O7 S
SMILES:	FC3(F)C4C(OC(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)COC4OC3
InChi:	InChI=1S/C27H35F2N3O7S/c1-17(2)13-32(40(35,36)20-10-8-19(30)9-11-20)14-22(33)21(12-18-6-4-3-5-7-18)31-26(34)39-23-15-37-25-24(23)27(28,29)16-38-25/h3-11,17,21-25,33H,12-16,30H2,1-2H3,(H,31,34)/t21-,22+,23-,24-,25-/m0/s1
Definition date:	2014-08-07
Last modified:	2014-10-31
Release date:	2014-11-05
Identifier:	(3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

2P1

2P1
Name:	N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:	C21 H15 F3 N4 O3 S
SMILES:	FC(F)(F)c1cc(ccc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnnc4nc3
InChi:	InChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(9-16)32(30,31)17-6-4-13(5-7-17)10-26-20(29)15-8-14-12-27-28-19(14)25-11-15/h1-9,11-12H,10H2,(H,26,29)(H,25,27,28)
Definition date:	2013-12-20
Last modified:	2014-10-17
Release date:	2014-10-22
Identifier:	N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

BUB

BUB
Name:	1-BUTANE BORONIC ACID
Formula:	C4 H11 B O2
SMILES:	OB(O)CCCC
InChi:	InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3
Definition date:	1999-07-08
Last modified:	2014-10-16
Identifier:	butylboronic acid

3VH

3VH
Name:	(3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid
Formula:	C35 H38 Cl N5 O7
SMILES:	O=C(O)C2C=CC1C=CC7C(C(=O)N12)N(C(=O)C4N3C(=O)C6(C=CC3CC4)N(C(=O)C(NC(=O)C)Cc5ccccc5Cl)CCC6)CC7
InChi:	InChI=1S/C35H38ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,10,12-13,16,21,23-24,26-29H,4,9,11,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1
Definition date:	2013-11-25
Last modified:	2014-10-10
Release date:	2014-10-15
Identifier:	(3aR,5aS,8S,10aS)-1-({(3S,6R,8aS)-1'-[(2S)-2-(acetylamino)-3-(2-chlorophenyl)propanoyl]-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidin]-3-yl}carbonyl)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid (non-preferred name)

2L9

2L9
Name:	(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
Formula:	C12 H14 N2 O3
SMILES:	O=C(O)C2C=CC1C=CC3C(C(=O)N12)NCC3
InChi:	InChI=1S/C12H14N2O3/c15-11-10-7(5-6-13-10)1-2-8-3-4-9(12(16)17)14(8)11/h1-4,7-10,13H,5-6H2,(H,16,17)/t7-,8-,9-,10-/m0/s1
Definition date:	2013-11-25
Last modified:	2014-10-10
Release date:	2014-10-15
Identifier:	(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid

Z0W

Z0W
Name:	5H-pyrimido[5,4-b]indole
Formula:	C10 H7 N3
SMILES:	n1cc3c(nc1)c2c(cccc2)n3
InChi:	InChI=1S/C10H7N3/c1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10/h1-6,13H
Definition date:	2013-04-09
Last modified:	2014-09-05
Release date:	2013-05-22
Identifier:	5H-pyrimido[5,4-b]indole

UGJ

UGJ
Name:	3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile
Formula:	C15 H8 Cl N5 S
SMILES:	Clc3ccccc3c1c(C#N)c(nc2sc(C#N)c(c12)N)N
InChi:	InChI=1S/C15H8ClN5S/c16-9-4-2-1-3-7(9)11-8(5-17)14(20)21-15-12(11)13(19)10(6-18)22-15/h1-4H,19H2,(H2,20,21)
Definition date:	2012-11-27
Last modified:	2014-09-05
Release date:	2012-12-21
Identifier:	3,6-diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile

YM3

YM3
Name:	ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE
Formula:	C14 H19 N5 O3
SMILES:	O=C(OCC)c1c(c2cnnc2nc1)N3CC(OCC3)CN
InChi:	InChI=1S/C14H19N5O3/c1-2-21-14(20)11-6-16-13-10(7-17-18-13)12(11)19-3-4-22-9(5-15)8-19/h6-7,9H,2-5,8,15H2,1H3,(H,16,17,18)/t9-/m0/s1
Definition date:	2011-06-06
Last modified:	2014-09-05
Identifier:	ethyl 4-[(2S)-2-(aminomethyl)morpholin-4-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

VFC

VFC
Name:	N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:	C22 H19 F N8 O2
SMILES:	N#CC5CN(C(=O)C(NC(=O)c2cnc1ncc(nc12)c4nn(c3cc(F)ccc34)C)C)C5
InChi:	InChI=1S/C22H19FN8O2/c1-11(22(33)31-9-12(6-24)10-31)27-21(32)15-7-25-20-19(15)28-16(8-26-20)18-14-4-3-13(23)5-17(14)30(2)29-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,27,32)/t11-/m1/s1
Definition date:	2012-11-16
Last modified:	2014-09-05
Release date:	2013-09-25
Identifier:	N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

YFB

YFB
Name:	AMORFRUTIN B
Formula:	C26 H32 O4
SMILES:	O=C(O)c1c(cc(OC)c(c1O)C/C=C(C)CCC=C(/C)C)CCc2ccccc2
InChi:	InChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(30-4)17-21(24(25(22)27)26(28)29)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13+
Definition date:	2011-10-20
Last modified:	2014-09-05
Release date:	2012-09-28
Identifier:	3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-4-methoxy-6-(2-phenylethyl)benzoic acid

GMK

GMK
Name:	(3-Deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(3-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide
Formula:	C28 H36 N2 O15 S2
SMILES:	O=S(=O)(O)OC4C(NC(=O)c1cccc(OC)c1)C(O)C(OC4SC3OC(CO)C(O)C(NC(=O)c2cccc(OC)c2)C3O)CO
InChi:	InChI=1S/C28H36N2O15S2/c1-41-15-7-3-5-13(9-15)25(36)29-19-21(33)17(11-31)43-27(23(19)35)46-28-24(45-47(38,39)40)20(22(34)18(12-32)44-28)30-26(37)14-6-4-8-16(10-14)42-2/h3-10,17-24,27-28,31-35H,11-12H2,1-2H3,(H,29,36)(H,30,37)(H,38,39,40)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1
Definition date:	2013-05-03
Last modified:	2014-09-05
Release date:	2014-05-21
Identifier:	3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-2-O-sulfo-1-thio-beta-D-galactopyranoside

FH3

FH3
Name:	(S)-N-((1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)methyl)acetamide
Formula:	C18 H22 Cl N7 O
SMILES:	O=C(NCC4CCN(c1c2nc(nc2ncc1Cl)c3cn(nc3C)C)C4)C
InChi:	InChI=1S/C18H22ClN7O/c1-10-13(9-25(3)24-10)17-22-15-16(14(19)7-21-18(15)23-17)26-5-4-12(8-26)6-20-11(2)27/h7,9,12H,4-6,8H2,1-3H3,(H,20,27)(H,21,22,23)/t12-/m0/s1
Definition date:	2013-07-19
Last modified:	2014-09-05
Release date:	2013-11-20
Identifier:	N-({(3S)-1-[6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrrolidin-3-yl}methyl)acetamide

FH5

FH5
Name:	(S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide
Formula:	C17 H20 Cl N7 O
SMILES:	O=C(NC4CCN(c1c2nc(nc2ncc1Cl)c3cn(nc3C)C)C4)C
InChi:	InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m0/s1
Definition date:	2013-07-19
Last modified:	2014-09-05
Release date:	2013-11-20
Identifier:	N-{(3S)-1-[6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrrolidin-3-yl}acetamide

A6J

A6J
Name:	(3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide
Formula:	C28 H28 F8 N2 O15 S2
SMILES:	Fc1c(F)c(OC)c(F)c(F)c1C(=O)NC2C(O)C(OC(CO)C2O)SC4OC(C(O)C(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)C4OS(=O)(=O)O)CO
InChi:	InChI=1S/C28H28F8N2O15S2/c1-49-22-13(33)9(29)7(10(30)14(22)34)25(44)37-17-19(41)5(3-39)51-27(21(17)43)54-28-24(53-55(46,47)48)18(20(42)6(4-40)52-28)38-26(45)8-11(31)15(35)23(50-2)16(36)12(8)32/h5-6,17-21,24,27-28,39-43H,3-4H2,1-2H3,(H,37,44)(H,38,45)(H,46,47,48)/t5-,6-,17+,18+,19+,20+,21-,24-,27+,28+/m1/s1
Definition date:	2013-05-07
Last modified:	2014-09-05
Release date:	2014-05-21
Identifier:	3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-2-O-sulfo-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside

1NX

1NX
Name:	2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:	C23 H25 N5 O3
SMILES:	O=C(NC5c4cc(Oc1nc2c(nc1)ncc2C(=O)NC(C)C3CC3)ccc4CC5)C
InChi:	InChI=1S/C23H25N5O3/c1-12(14-3-4-14)26-23(30)18-10-24-22-21(18)28-20(11-25-22)31-16-7-5-15-6-8-19(17(15)9-16)27-13(2)29/h5,7,9-12,14,19H,3-4,6,8H2,1-2H3,(H,24,25)(H,26,30)(H,27,29)/t12-,19+/m0/s1
Definition date:	2012-12-06
Last modified:	2014-09-05
Release date:	2013-12-11
Identifier:	2-{[(3R)-3-(acetylamino)-2,3-dihydro-1H-inden-5-yl]oxy}-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

92P

92P
Name:	1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID
Formula:	C9 H8 N2 O2
SMILES:	O=C(OC)c2c1cccnc1nc2
InChi:	InChI=1S/C9H8N2O2/c1-13-9(12)7-5-11-8-6(7)3-2-4-10-8/h2-5H,1H3,(H,10,11)
Definition date:	2013-02-04
Last modified:	2014-09-05
Release date:	2013-05-22
Identifier:	methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

KRW

KRW
Name:	2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL
Formula:	C19 H16 N8 O
SMILES:	OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5
InChi:	InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
Definition date:	2011-08-16
Last modified:	2014-09-05
Identifier:	2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethanol

E46

E46
Name:	N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:	C18 H19 F3 N6 O
SMILES:	FC(F)(F)Oc1cccc(c1)n3nnc2ccc(nc23)NCC4CCNCC4
InChi:	InChI=1S/C18H19F3N6O/c19-18(20,21)28-14-3-1-2-13(10-14)27-17-15(25-26-27)4-5-16(24-17)23-11-12-6-8-22-9-7-12/h1-5,10,12,22H,6-9,11H2,(H,23,24)
Definition date:	2011-11-12
Last modified:	2014-09-05
Identifier:	N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethoxy)phenyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

31N

31N
Name:	6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formula:	C26 H28 F N5 O5
SMILES:	Fc2cnc1c(nc(OC)cc1)c2CC(O)C56OCC(NCc4nc3c(OCC(=O)N3)cc4)(CC5)CC6
InChi:	InChI=1S/C26H28FN5O5/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34)/t20-,25-,26-/m0/s1
Definition date:	2014-05-20
Last modified:	2014-09-05
Release date:	2014-06-18
Identifier:	6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

38G

38G
Name:	4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol
Formula:	C24 H27 N5 O3
SMILES:	n2cc(c1cccc(c1)C(O)NCCN(C)C)n3nc(ccc23)c4ccc(O)c(OC)c4
InChi:	InChI=1S/C24H27N5O3/c1-28(2)12-11-25-24(31)18-6-4-5-17(13-18)20-15-26-23-10-8-19(27-29(20)23)16-7-9-21(30)22(14-16)32-3/h4-10,13-15,24-25,30-31H,11-12H2,1-3H3/t24-/m1/s1
Definition date:	2014-07-04
Last modified:	2014-09-05
Release date:	2014-07-23
Identifier:	4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol

IE4

IE4
Name:	N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide
Formula:	C13 H14 N4 O2 S2
SMILES:	O=S(=O)(c3sc(C1=CN=C2C1=CC=CN2)cc3)NCCN
InChi:	InChI=1S/C13H14N4O2S2/c14-5-7-17-21(18,19)12-4-3-11(20-12)10-8-16-13-9(10)2-1-6-15-13/h1-4,6,8,17H,5,7,14H2,(H,15,16)
Definition date:	2013-04-10
Last modified:	2014-09-05
Release date:	2013-07-03
Identifier:	N-(2-aminoethyl)-5-(7H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-sulfonamide

IE6

IE6
Name:	N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide
Formula:	C14 H16 N4 O2 S2
SMILES:	O=S(=O)(c3sc(c1c2c(ncc1)nc(c2)C)cc3)NCCN
InChi:	InChI=1S/C14H16N4O2S2/c1-9-8-11-10(4-6-16-14(11)18-9)12-2-3-13(21-12)22(19,20)17-7-5-15/h2-4,6,8,17H,5,7,15H2,1H3,(H,16,18)
Definition date:	2013-04-10
Last modified:	2014-09-05
Release date:	2013-07-03
Identifier:	N-(2-aminoethyl)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide

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