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52P

52P
Name:	5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one
Formula:	C19 H9 Cl2 F2 N3 O S
SMILES:	Fc4ccc(SC1=NN2C(C=C1)=C(C(=O)N=C2)c3c(Cl)cccc3Cl)c(F)c4
InChi:	InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
Definition date:	2008-11-26
Last modified:	2011-06-04
Identifier:	5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one

2BZ

2BZ
Name:	5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4]benzodiazepine
Formula:	C17 H10 Cl N5 O2
SMILES:	Cc1nnc2nc3ccc(cc3c(nc12)c4ccccc4Cl)[N+]([O-])=O
InChi:	InChI=1S/C17H10ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3
Definition date:	2010-01-19
Last modified:	2011-06-04
Identifier:	5-(2-chlorophenyl)-3-methyl-7-nitro-pyrazolo[3,4-b][1,4]benzodiazepine

2DB

2DB
Name:	(S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE
Formula:	C3 H10 B O6
SMILES:	O[B-](O)(O)OCC(O)CO
InChi:	InChI=1S/C3H10BO6/c5-1-3(6)2-10-4(7,8)9/h3,5-9H,1-2H2/q-1/t3-/m0/s1
Definition date:	2006-09-19
Last modified:	2011-06-04
Identifier:	trihydroxy[(2S)-propane-1,2,3-triolato-kappaO~1~]borate(1-)

BLA

BLA
Name:	BILIVERDINE IX ALPHA
Formula:	C33 H34 N4 O6
SMILES:	Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C)C=C
InChi:	InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	3-{2-((Z)-{3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-2-ylidene}methyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid

BLV

BLV
Name:	BILIVERDIN IX GAMMA CHROMOPHORE
Formula:	C33 H34 N4 O6
SMILES:	CC1=C(CCC(O)=O)C(=O)NC1=Cc2[nH]c(C=C3NC(=CC4=NC(=O)C(=C4C)CCC(O)=O)C(=C3C)C=C)c(C=C)c2C
InChi:	InChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-14-,26-13-,29-15-
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	3-(4-methyl-5-methylene-2-oxo-2,5-dihydro-1H-pyrrol-3-yl)propanoic acid

BLY

BLY
Name:	LYSINE BORONIC ACID
Formula:	C5 H16 B N2 O2
SMILES:	OB(O)C(N)CCCC[NH3+]
InChi:	InChI=1S/C5H15BN2O2/c7-4-2-1-3-5(8)6(9)10/h5,9-10H,1-4,7-8H2/p+1/t5-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(5R)-5-amino-5-(dihydroxyboranyl)pentan-1-aminium

BO3

BO3
Name:	BORIC ACID
Formula:	B H3 O3
SMILES:	OB(O)O
InChi:	InChI=1S/BH3O3/c2-1(3)4/h2-4H
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	boric acid

BO4

BO4
Name:	BORATE ION
Formula:	B H4 O4
SMILES:	O[B-](O)(O)O
InChi:	InChI=1S/BH4O4/c2-1(3,4)5/h2-5H/q-1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	tetrahydroxyborate(1-)

BO8

BO8
Name:	(D-ALPHA-AMINOPIMELYLAMINO)-D-1-ETHYLBORONIC ACID
Formula:	C9 H20 B N2 O6
SMILES:	O=C(NC(C)[B-](O)(O)O)CCCCC(C(=O)O)N
InChi:	InChI=1S/C9H20BN2O6/c1-6(10(16,17)18)12-8(13)5-3-2-4-7(11)9(14)15/h6-7,16-18H,2-5,11H2,1H3,(H,12,13)(H,14,15)/q-1/t6-,7-/m1/s1
Definition date:	2010-05-04
Last modified:	2011-06-04
Identifier:	[(1S)-1-{[(6R)-6-amino-6-carboxyhexanoyl]amino}ethyl](trihydroxy)borate(1-)

BON

BON
Name:	N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide
Formula:	C12 H19 B N2 O4 S
SMILES:	O=S(=O)(N)Nc2ccc(B1OC(C)(C)C(O1)(C)C)cc2
InChi:	InChI=1S/C12H19BN2O4S/c1-11(2)12(3,4)19-13(18-11)9-5-7-10(8-6-9)15-20(14,16)17/h5-8,15H,1-4H3,(H2,14,16,17)
Definition date:	2010-05-03
Last modified:	2011-06-04
Identifier:	N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfuric diamide

BPR

BPR
Name:	(2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE
Formula:	C9 H17 B N2 O3
SMILES:	O=C(N1C(B(O)O)CCC1)C2NCCC2
InChi:	InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1
Definition date:	2005-08-19
Last modified:	2011-06-04
Identifier:	[(2R)-1-L-prolylpyrrolidin-2-yl]boronic acid

BSF

BSF
Name:	{[(benzylsulfonyl)amino]methyl}boronic acid
Formula:	C8 H12 B N O4 S
SMILES:	O=S(=O)(NCB(O)O)Cc1ccccc1
InChi:	InChI=1S/C8H12BNO4S/c11-9(12)7-10-15(13,14)6-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2
Definition date:	2010-08-03
Last modified:	2011-06-04
Identifier:	{[(benzylsulfonyl)amino]methyl}boronic acid

BSG

BSG
Name:	4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
Formula:	C9 H12 B N O6 S
SMILES:	O=S(=O)(NCB(O)O)Cc1ccc(cc1)C(=O)O
InChi:	InChI=1S/C9H12BNO6S/c12-9(13)8-3-1-7(2-4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13)
Definition date:	2010-08-03
Last modified:	2011-06-04
Identifier:	4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid

BSH

BSH
Name:	3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid
Formula:	C16 H18 B N O6 S
SMILES:	O=S(=O)(NC(B(O)O)Cc1cccc(C(=O)O)c1)Cc2ccccc2
InChi:	InChI=1S/C16H18BNO6S/c19-16(20)14-8-4-7-13(9-14)10-15(17(21)22)18-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,18,21-22H,10-11H2,(H,19,20)/t15-/m0/s1
Definition date:	2010-08-03
Last modified:	2011-06-04
Identifier:	3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid

BT1

BT1
Name:	{2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-METHANONE
Formula:	C32 H35 N3 O3 S
SMILES:	O=C(c1c4ccccc4sc1c3ccc(OCCN2CCCC2)cc3)c6ccc(OCCN5CCCC5)nc6
InChi:	InChI=1S/C32H35N3O3S/c36-31(25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35)30-27-7-1-2-8-28(27)39-32(30)24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34/h1-2,7-14,23H,3-6,15-22H2
Definition date:	1999-10-11
Last modified:	2011-06-04
Identifier:	{2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone

BT2

BT2
Name:	3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE
Formula:	C33 H38 N2 O2 S
SMILES:	O(c1ccc(cc1)Cc2c5ccccc5sc2c4ccc(OCCN3CCCC3)cc4)CCN6CCCC6
InChi:	InChI=1S/C33H38N2O2S/c1-2-8-32-30(7-1)31(25-26-9-13-28(14-10-26)36-23-21-34-17-3-4-18-34)33(38-32)27-11-15-29(16-12-27)37-24-22-35-19-5-6-20-35/h1-2,7-16H,3-6,17-25H2
Definition date:	1999-10-11
Last modified:	2011-06-04
Identifier:	1-[2-(4-{3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-benzothiophen-2-yl}phenoxy)ethyl]pyrrolidine

BT3

BT3
Name:	3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL
Formula:	C32 H37 N3 O3 S
SMILES:	O(c1ccc(cc1)Cc2c5ccc(O)cc5sc2c4ccc(OCCN3CCCC3)nc4)CCN6CCCC6
InChi:	InChI=1S/C32H37N3O3S/c36-26-8-11-28-29(21-24-5-9-27(10-6-24)37-19-17-34-13-1-2-14-34)32(39-30(28)22-26)25-7-12-31(33-23-25)38-20-18-35-15-3-4-16-35/h5-12,22-23,36H,1-4,13-21H2
Definition date:	1999-10-11
Last modified:	2011-06-04
Identifier:	3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophene-6-ol

CT7

CT7
Name:	(5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE
Formula:	C13 H11 Cl N4 O2 S
SMILES:	O=S(=O)(c1ccc(cc1)Nc3cc(Cl)nc2ccnn23)C
InChi:	InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3
Definition date:	2005-01-13
Last modified:	2011-06-04
Identifier:	5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine

CT9

CT9
Name:	4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE
Formula:	C23 H33 N7 O2 S
SMILES:	O=S(=O)(N(C)C)c1ccc(cc1)Nc2cc(nc3c(cnn23)C(C)C)NC4CCC(N)CC4
InChi:	InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-
Definition date:	2005-01-17
Last modified:	2011-06-04
Identifier:	4-({5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide

CTB

CTB
Name:	N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID
Formula:	C7 H10 B N O3 S
SMILES:	O=C(NCB(O)O)Cc1sccc1
InChi:	InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
Definition date:	2000-09-26
Last modified:	2011-06-04
Identifier:	{[(thiophen-2-ylacetyl)amino]methyl}boronic acid

CVB

CVB
Name:	4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID
Formula:	C9 H9 B O4
SMILES:	O=C(O)C=Cc1ccc(B(O)O)cc1
InChi:	InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+
Definition date:	2001-11-20
Last modified:	2011-06-04
Identifier:	(2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid

CX6

CX6
Name:	2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE
Formula:	C13 H13 N O4
SMILES:	O=C1c3c(OC2N1CCC2)cc4OCCOc4c3
InChi:	InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1
Definition date:	2005-08-18
Last modified:	2011-06-04
Identifier:	(6aR)-2,3,6a,7,8,9-hexahydro-11H-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one

CXB

CXB
Name:	[(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID
Formula:	C7 H11 B N4 O4 S
SMILES:	O=C(C(=NOC)/c1nc(sc1)N)NCB(O)O
InChi:	InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5-
Definition date:	2003-02-24
Last modified:	2011-06-04
Identifier:	({[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl)boronic acid

CYB

CYB
Name:	PHYCOUROBILIN
Formula:	C32 H40 N4 O6
SMILES:	CCC1=CC(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C32H40N4O6/c1-6-19-12-29(37)35-26(19)14-24-18(5)22(9-11-31(40)41)28(34-24)15-27-21(8-10-30(38)39)17(4)23(33-27)13-25-16(3)20(7-2)32(42)36-25/h12,15,25-26,34H,6-11,13-14H2,1-5H3,(H,35,37)(H,36,42)(H,38,39)(H,40,41)/b27-15-/t25-,26-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	3-(2-[(Z)-(3-(2-carboxyethyl)-5-{[(2S)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-2-ylidene)methyl]-5-{[(2S)-3-ethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

CZ7

CZ7
Name:	({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid
Formula:	C16 H19 B N4 O7
SMILES:	O=C2C(=O)N(C=CN2C(=O)NC(c1ccc(O)cc1)C(=O)NCB(O)O)CC
InChi:	InChI=1S/C16H19BN4O7/c1-2-20-7-8-21(15(25)14(20)24)16(26)19-12(13(23)18-9-17(27)28)10-3-5-11(22)6-4-10/h3-8,12,22,27-28H,2,9H2,1H3,(H,18,23)(H,19,26)/t12-/m1/s1
Definition date:	2010-04-20
Last modified:	2011-06-04
Identifier:	({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid

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