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AB5

AB5
Name:	2(S)-AMINO-6-BORONOHEXANOIC ACID
Formula:	C6 H16 B N O5
SMILES:	O=C(O)C(CCCC[B-](O)(O)O)[NH3+]
InChi:	InChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/p+1/t5-/m0/s1
Definition date:	2005-08-26
Last modified:	2011-12-12
Identifier:	[(5S)-5-ammonio-5-carboxypentyl](trihydroxy)borate(1-)

BGO

BGO
Name:	3'-O-(N-methylanthraniloyl)guanosine-5'-diphosphate
Formula:	C18 H22 N6 O12 P2
SMILES:	O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1=O)C(O)C4OC(=O)c3ccccc3NC
InChi:	InChI=1S/C18H22N6O12P2/c1-20-9-5-3-2-4-8(9)17(27)35-13-10(6-33-38(31,32)36-37(28,29)30)34-16(12(13)25)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H,31,32)(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1
Definition date:	2011-08-16
Last modified:	2011-12-09
Identifier:	3'-O-[2-(methylamino)benzoyl]guanosine 5'-(trihydrogen diphosphate)

BPB

BPB
Name:	BACTERIOPHEOPHYTIN B
Formula:	C55 H74 N4 O6
SMILES:	O=C(OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c4nc(cc1c(c(C(=O)C)c(n1)cc5nc(cc3c(c2C(=O)C(c4c2n3)C(=O)OC)C)/C(=C/C)C5C)C)C6C
InChi:	InChI=1S/C55H74N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h13,25,27-32,34-35,40,51,57,59H,14-24,26H2,1-12H3/b33-25+,39-13+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34-,35+,40+,51-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-11-17
Identifier:	methyl (3S,4S,13R,14E,21R)-9-acetyl-14-ethylidene-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylate

TGE

TGE
Name:	7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one
Formula:	C24 H32 N6 O4
SMILES:	O=C2N(c3cc(ncc3N=C2NCCN1CCOCC1)c4ccc(OC)nc4)CCOCCC
InChi:	InChI=1S/C24H32N6O4/c1-3-11-33-14-10-30-21-15-19(18-4-5-22(32-2)27-16-18)26-17-20(21)28-23(24(30)31)25-6-7-29-8-12-34-13-9-29/h4-5,15-17H,3,6-14H2,1-2H3,(H,25,28)
Definition date:	2011-08-25
Last modified:	2011-11-04
Identifier:	7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one

QUL

QUL
Name:	N,N-diethyl-N'-(10H-indolo[3,2-b]quinolin-11-yl)ethane-1,2-diamine
Formula:	C21 H24 N4
SMILES:	n2c1ccccc1c(c4c2c3ccccc3n4)NCCN(CC)CC
InChi:	InChI=1S/C21H24N4/c1-3-25(4-2)14-13-22-19-15-9-5-7-11-17(15)23-20-16-10-6-8-12-18(16)24-21(19)20/h5-12,24H,3-4,13-14H2,1-2H3,(H,22,23)
Definition date:	2011-01-12
Last modified:	2011-11-04
Identifier:	N,N-diethyl-N'-(10H-indolo[3,2-b]quinolin-11-yl)ethane-1,2-diamine

5MA

5MA
Name:	1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine
Formula:	C20 H14 Cl3 N7 O
SMILES:	Clc5cc(Oc4c(Cl)ccc1c4nnn1Cc2c3cccnc3nn2)c(Cl)c(c5)CN
InChi:	InChI=1S/C20H14Cl3N7O/c21-11-6-10(8-24)17(23)16(7-11)31-19-13(22)3-4-15-18(19)27-29-30(15)9-14-12-2-1-5-25-20(12)28-26-14/h1-7H,8-9,24H2,(H,25,26,28)
Definition date:	2011-07-22
Last modified:	2011-10-21
Identifier:	1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine

KXA

KXA
Name:	3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
Formula:	C22 H19 Cl2 N3 O2
SMILES:	Clc4ccc(c2c(c(nc3C(=O)N(c1ccccc1OC)Cc23)C)CN)c(Cl)c4
InChi:	InChI=1S/C22H19Cl2N3O2/c1-12-15(10-25)20(14-8-7-13(23)9-17(14)24)16-11-27(22(28)21(16)26-12)18-5-3-4-6-19(18)29-2/h3-9H,10-11,25H2,1-2H3
Definition date:	2011-07-21
Last modified:	2011-10-21
Identifier:	3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one

KXB

KXB
Name:	3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
Formula:	C18 H19 Cl2 N3 O2
SMILES:	Clc3ccc(c1c(c(nc2C(=O)N(Cc12)CCOC)C)CN)c(Cl)c3
InChi:	InChI=1S/C18H19Cl2N3O2/c1-10-13(8-21)16(12-4-3-11(19)7-15(12)20)14-9-23(5-6-25-2)18(24)17(14)22-10/h3-4,7H,5-6,8-9,21H2,1-2H3
Definition date:	2011-07-21
Last modified:	2011-10-21
Identifier:	3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one

M06

M06
Name:	3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile
Formula:	C20 H14 Cl N5 O2
SMILES:	N#Cc4cc(OC1=C(C=CN(C1=O)Cc2c3cccnc3nn2)C)cc(Cl)c4
InChi:	InChI=1S/C20H14ClN5O2/c1-12-4-6-26(11-17-16-3-2-5-23-19(16)25-24-17)20(27)18(12)28-15-8-13(10-22)7-14(21)9-15/h2-9H,11H2,1H3,(H,23,24,25)
Definition date:	2011-08-09
Last modified:	2011-10-21
Identifier:	3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile

YJX

YJX
Name:	1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one
Formula:	C18 H14 N4 O
SMILES:	O=C2c1ccccc1C=5N2CCCC=5c4nc3ccncc3n4
InChi:	InChI=1S/C18H14N4O/c23-18-12-5-2-1-4-11(12)16-13(6-3-9-22(16)18)17-20-14-7-8-19-10-15(14)21-17/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)
Definition date:	2011-05-24
Last modified:	2011-10-14
Identifier:	1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one

YKI

YKI
Name:	1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE
Formula:	C27 H18 N6 O
SMILES:	O=C(c1ccnc2c1ccn2)NC7c3ccccc3c6c(c4nc5ccncc5n4)cccc67
InChi:	InChI=1S/C27H18N6O/c34-27(18-9-13-30-25-17(18)8-12-29-25)33-24-16-5-2-1-4-15(16)23-19(24)6-3-7-20(23)26-31-21-10-11-28-14-22(21)32-26/h1-14,24H,(H,29,30)(H,31,32)(H,33,34)/t24-/m1/s1
Definition date:	2011-05-27
Last modified:	2011-10-14
Identifier:	N-[(9R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

3T9

3T9
Name:	2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenol
Formula:	C19 H15 N3 O2
SMILES:	n2c(ccc3c(c1ccccc1)nnc23)c4ccc(O)c(OC)c4
InChi:	InChI=1S/C19H15N3O2/c1-24-17-11-13(7-10-16(17)23)15-9-8-14-18(21-22-19(14)20-15)12-5-3-2-4-6-12/h2-11,23H,1H3,(H,20,21,22)
Definition date:	2011-08-11
Last modified:	2011-10-07
Identifier:	2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenol

B0R

B0R
Name:	2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide
Formula:	C17 H17 F2 N5 O4 S
SMILES:	O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(OC)nnc3nc2)CCC
InChi:	InChI=1S/C17H17F2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)16(25)21-9-7-10-15(20-8-9)22-23-17(10)28-2/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23)
Definition date:	2011-09-20
Last modified:	2011-09-30
Identifier:	2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide

RSG

RSG
Name:	(3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-ol
Formula:	C6 H10 O3
SMILES:	OC1COC2OCCC12
InChi:	InChI=1S/C6H10O3/c7-5-3-9-6-4(5)1-2-8-6/h4-7H,1-3H2/t4-,5-,6+/m1/s1
Definition date:	2011-05-04
Last modified:	2011-09-16
Identifier:	(3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-ol

PD4

PD4
Name:	6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one
Formula:	C24 H32 N6 O4
SMILES:	O=C3N(c4nc(c1ccc(OC)nc1)ccc4N=C3NCCN2CCOCC2)CCOCCC
InChi:	InChI=1S/C24H32N6O4/c1-3-13-33-16-12-30-23-20(6-5-19(28-23)18-4-7-21(32-2)26-17-18)27-22(24(30)31)25-8-9-29-10-14-34-15-11-29/h4-7,17H,3,8-16H2,1-2H3,(H,25,27)
Definition date:	2009-05-13
Last modified:	2011-08-25
Identifier:	6-(6-methoxypyridin-3-yl)-2-{[2-(morpholin-4-yl)ethyl]amino}-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one

KRC

KRC
Name:	(9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
Formula:	C30 H27 N O7
SMILES:	O=C(NCc2c1ccccc1ccc2CC)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
InChi:	InChI=1S/C30H27NO7/c1-5-16-10-11-17-8-6-7-9-18(17)19(16)14-31-29(36)25-22(37-4)12-21(34)26-27(25)38-23-13-20(33)24(15(2)32)28(35)30(23,26)3/h6-13,33-34H,5,14H2,1-4H3,(H,31,36)/t30-/m1/s1
Definition date:	2011-07-13
Last modified:	2011-08-19
Identifier:	(9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide

TR8

TR8
Name:	(1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-)
Formula:	C32 H52 B N4 O10
SMILES:	O=C(NC([B-](O)(O)O)CCO)C3N2C(=O)C(NC(=O)OCC(C)(C)CCCCC1=CC=CC4C1CN(C(=O)OC(C2)C3)C4)C(C)(C)C
InChi:	InChI=1S/C32H52BN4O10/c1-31(2,3)26-28(40)37-17-22(15-24(37)27(39)34-25(12-14-38)33(43,44)45)47-30(42)36-16-21-11-8-10-20(23(21)18-36)9-6-7-13-32(4,5)19-46-29(41)35-26/h8,10-11,21-26,38,43-45H,6-7,9,12-19H2,1-5H3,(H,34,39)(H,35,41)/q-1
Definition date:	2010-08-02
Last modified:	2011-08-12
Identifier:	(1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-)

CB7

CB7
Name:	(1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE
Formula:	C25 H22 O6 S2
SMILES:	O[CH]1C[C](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[CH]1O)Cc4ccc5sccc5c4
InChi:	InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/t19-,22+,25-/m1/s1
Definition date:	2011-01-28
Last modified:	2011-08-12
Identifier:	(1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic acid

CB8

CB8
Name:	(1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE
Formula:	C21 H20 O6 S2
SMILES:	O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[CH]1O)Cc4sccc4
InChi:	InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/t16-,18+,21-/m1/s1
Definition date:	2011-01-28
Last modified:	2011-08-12
Identifier:	(1R,4S,5R)-3-(1-benzothiophen-2-ylmethoxy)-1,4,5-trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid

BR2

BR2
Name:	2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridin-5-yl]-3-[(phenylsulfonyl)amino]benzamide
Formula:	C20 H15 F2 N5 O4 S
SMILES:	O=S(=O)(c1ccccc1)Nc2ccc(F)c(c2F)C(=O)NC3C=C4C(OC)=NN=C4N=C3
InChi:	InChI=1S/C20H15F2N5O4S/c1-31-20-13-9-11(10-23-18(13)25-26-20)24-19(28)16-14(21)7-8-15(17(16)22)27-32(29,30)12-5-3-2-4-6-12/h2-11,27H,1H3,(H,24,28)/t11-/m0/s1
Definition date:	2011-06-29
Last modified:	2011-08-12
Identifier:	2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridin-5-yl]-3-[(phenylsulfonyl)amino]benzamide

G89

G89
Name:	(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:	C29 H40 N2 O8 S
SMILES:	O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2O)C3)Cc4ccccc4
InChi:	InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-26(32)25(13-20-7-5-4-6-8-20)30-29(34)39-22-14-24-27(33)18-38-28(24)15-22/h4-12,19,22,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t22-,24-,25+,26-,27+,28-/m1/s1
Definition date:	2011-07-28
Last modified:	2011-08-12
Identifier:	(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate

RYV

RYV
Name:	N-ethyl-4-sulfamoylbenzamide
Formula:	C9 H12 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCC)cc1
InChi:	InChI=1S/C9H12N2O3S/c1-2-11-9(12)7-3-5-8(6-4-7)15(10,13)14/h3-6H,2H2,1H3,(H,11,12)(H2,10,13,14)
Definition date:	2011-05-13
Last modified:	2011-08-05
Identifier:	N-ethyl-4-sulfamoylbenzamide

RZ5

RZ5
Name:	N-pentyl-4-sulfamoylbenzamide
Formula:	C12 H18 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCCCCC)cc1
InChi:	InChI=1S/C12H18N2O3S/c1-2-3-4-9-14-12(15)10-5-7-11(8-6-10)18(13,16)17/h5-8H,2-4,9H2,1H3,(H,14,15)(H2,13,16,17)
Definition date:	2011-05-16
Last modified:	2011-08-05
Identifier:	N-pentyl-4-sulfamoylbenzamide

RZ8

RZ8
Name:	N-hexyl-4-sulfamoylbenzamide
Formula:	C13 H20 N2 O3 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)NCCCCCC)cc1
InChi:	InChI=1S/C13H20N2O3S/c1-2-3-4-5-10-15-13(16)11-6-8-12(9-7-11)19(14,17)18/h6-9H,2-5,10H2,1H3,(H,15,16)(H2,14,17,18)
Definition date:	2011-05-17
Last modified:	2011-08-05
Identifier:	N-hexyl-4-sulfamoylbenzamide

A60

A60
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate
Formula:	C29 H41 N3 O7 S
SMILES:	O=S(=O)(c1ccc(N)cc1)N(CC(CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
InChi:	InChI=1S/C29H41N3O7S/c1-3-20(4-2)17-32(40(35,36)23-12-10-22(30)11-13-23)18-26(33)25(16-21-8-6-5-7-9-21)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,33H,3-4,14-19,30H2,1-2H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
Definition date:	2010-08-04
Last modified:	2011-08-05
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

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