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XUA

XUA
Name:	2'-Se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphate)
Formula:	C11 H16 N5 O6 P Se
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C([Se]C)C3O
InChi:	InChI=1S/C11H16N5O6PSe/c1-24-8-7(17)5(2-21-23(18,19)20)22-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
Definition date:	2009-07-27
Last modified:	2011-06-04
Identifier:	2'-Se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphate)

T29

T29
Name:	TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
Formula:	C22 H34 B N5 O5 S
SMILES:	O=C(NC(B(O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)Cc1ccccc1)CCC2
InChi:	InChI=1S/C22H34BN5O5S/c1-2-19(29)26-16(14-15-8-4-3-5-9-15)21(31)28-12-6-10-17(28)20(30)27-18(23(32)33)11-7-13-34-22(24)25/h3-5,8-9,16-18,32-33H,2,6-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t16-,17+,18+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-propanoyl-D-phenylalanyl-N-[(1R)-4-(carbamimidoylsulfanyl)-1-(dihydroxyboranyl)butyl]-L-prolinamide

WY2

WY2
Name:	(6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
Formula:	C15 H13 N3 O4 S2
SMILES:	O=C(O)C1=NC=C(C(=O)O)C(SC1)c2nc3sc4c(n3c2)CCC4
InChi:	InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1
Definition date:	2003-08-21
Last modified:	2011-06-04
Identifier:	(7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

THI

THI
Name:	THIAZOLO-3-PHENYLISOINDOL-1-ONE
Formula:	C16 H13 N O S
SMILES:	O=C2c1c(cccc1)C3(SCCN23)c4ccccc4
InChi:	InChI=1S/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one

PTS

PTS
Name:	(4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
Formula:	C8 H12 N2 O4 S3
SMILES:	O=S(=O)(c1sc2c(c1)C(N)CC(C)S2(=O)=O)N
InChi:	InChI=1S/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(4S,6S)-4-amino-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide

SBD

SBD
Name:	D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
Formula:	C17 H22 B N2 O6
SMILES:	O=C(O)C(N)CO[B-](O)(O)C(NC(=O)C)Cc2cccc1ccccc12
InChi:	InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/t15-,16+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	[(1S)-1-(acetylamino)-2-naphthalen-1-ylethyl](dihydroxy)(L-serinato-kappaO~3~)borate(1-)

SBE

SBE
Name:	1,3,2-DIOXABOROLAN-2-OL
Formula:	C2 H5 B O3
SMILES:	OB1OCCO1
InChi:	InChI=1S/C2H5BO3/c4-3-5-1-2-6-3/h4H,1-2H2
Definition date:	2004-02-02
Last modified:	2011-06-04
Identifier:	1,3,2-dioxaborolan-2-ol

RIF

RIF
Name:	RIFAMYCIN CGP 4832
Formula:	C49 H65 N3 O15
SMILES:	O=C(OCC(=O)OC5C(C)C(OC)C=COC2(OC=1C(=C(O)C3C(O)=C(C(=C(O)C3C=1C2=O)N4CCOCC4)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C5C)C)C)C)CC6=CN(C=CC6)C
InChi:	InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,32-,35?,36+,40-,41+,45+,49-/m0/s1
Definition date:	2000-08-21
Last modified:	2011-06-04
Identifier:	2-oxo-2-{[(2S,5aR,9aR,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-morpholin-4-yl-1,11-dioxo-1,2,5a,9a-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl]oxy}ethyl (1-methyl-1,4-dihydropyridin-3-yl)acetate

SBL

SBL
Name:	L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
Formula:	C17 H22 B N2 O6
SMILES:	O=C(O)C(N)CO[B-](O)(O)C(NC(=O)C)Cc2cccc1ccccc12
InChi:	InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/t15-,16-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	[(1R)-1-(acetylamino)-2-naphthalen-1-ylethyl](dihydroxy)(L-serinato-kappaO~3~)borate(1-)

SBP

SBP
Name:	[3-(1,3,2-DIOXABOROLAN-2-YLOXY)PROPYL]GUANIDINE
Formula:	C6 H15 B N3 O3
SMILES:	O(B1OCCO1)CCCNC(=[NH2+])N
InChi:	InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)/p+1
Definition date:	2004-01-26
Last modified:	2011-06-04
Identifier:	amino{[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino}methaniminium

SBZ

SBZ
Name:	[4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE
Formula:	C10 H14 B N2 O3
SMILES:	O(B1OCCO1)Cc2ccc(C(=[NH2+])N)cc2
InChi:	InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1
Definition date:	2004-02-02
Last modified:	2011-06-04
Identifier:	amino{4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl}methaniminium

SC8

SC8
Name:	5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C18 H13 Cl2 N5
SMILES:	Clc4cccc(c2nc1ccnn1c(c2)NCc3ccncc3)c4Cl
InChi:	InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

SCF

SCF
Name:	5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C18 H14 F N5
SMILES:	Fc4ccccc4c2nc1ccnn1c(c2)NCc3ccncc3
InChi:	InChI=1S/C18H14FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(23-16)7-10-22-24)21-12-13-5-8-20-9-6-13/h1-11,21H,12H2
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

SCJ

SCJ
Name:	3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C18 H14 Br N5
SMILES:	Brc1cnn2c(cc(nc12)c3ccccc3)NCc4cccnc4
InChi:	InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

SCX

SCX
Name:	N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C19 H17 F2 N7
SMILES:	Fc4cccc(F)c4c1nc3c(cnn3c(c1)NCc2cnc(nc2)N)CC
InChi:	InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	N-[(2-aminopyrimidin-5-yl)methyl]-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine

SCZ

SCZ
Name:	3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C21 H19 N5
SMILES:	n1c(cc(n2ncc(c12)C3CC3)NCc4cccnc4)c5ccccc5
InChi:	InChI=1S/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

N1H

N1H
Name:	{5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID
Formula:	C21 H16 N4 O5
SMILES:	[O-][N+](=O)c1cccc(c1)c4cc(cc(c3cc2nc(ccc2n3)N)c4O)CC(=O)O
InChi:	InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)
Definition date:	2005-12-19
Last modified:	2011-06-04
Identifier:	[5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitrobiphenyl-3-yl]acetic acid

826

826
Name:	1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE
Formula:	C25 H22 N2 O3
SMILES:	O=C(N3CCc2c1c(cccc1)n(c2C3)Cc4ccc(O)cc4)c5ccc(O)cc5
InChi:	InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2
Definition date:	2001-02-14
Last modified:	2011-06-04
Identifier:	4-{[9-(4-hydroxybenzyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}phenol

R8D

R8D
Name:	3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
Formula:	C20 H12 Cl2 N4 O2
SMILES:	N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ncccc12)c3)cc(Cl)c4
InChi:	InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)
Definition date:	2008-07-16
Last modified:	2011-06-04
Identifier:	3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile

R8E

R8E
Name:	3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile
Formula:	C20 H13 Cl2 N5 O2
SMILES:	N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1nc(ccc12)N)c3)cc(Cl)c4
InChi:	InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
Definition date:	2008-07-16
Last modified:	2011-06-04
Identifier:	3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile

OTK

OTK
Name:	(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate
Formula:	C26 H38 O10
SMILES:	O=C3OC2C1C(C)C(OC(=O)C(=C/C)C)CC1C(OC(=O)C)(CC(OC(=O)CCC)C2(O)C3(O)C)C
InChi:	InChI=1S/C26H38O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h9,14,16-18,20-21,31-32H,8,10-12H2,1-7H3/b13-9-/t14-,16-,17+,18-,20+,21-,24-,25+,26+/m0/s1
Definition date:	2010-06-08
Last modified:	2011-06-04
Identifier:	(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate

QFI

QFI
Name:	({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID
Formula:	C29 H41 N2 O12 P S
SMILES:	O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccc(OCP(=O)(O)O)cc4
InChi:	InChI=1S/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1
Definition date:	2006-08-24
Last modified:	2011-06-04
Identifier:	({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenoxy}methyl)phosphonic acid

ROM

ROM
Name:	C-1027 AROMATIZED CHROMOPHORE
Formula:	C43 H45 Cl N3 O13
SMILES:	O=C2C(Oc1cc(OC)cc(c1N2)C(=O)OC6c8cc7C4=CC=CC4(OC3OC(C(N(C)C)C(O)C3O)(C)C)C(Oc5c(O)cc(cc5Cl)C([NH3+])CC(=O)OC6)c7cc8)=C
InChi:	InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1
Definition date:	2001-02-01
Last modified:	2011-06-04
Identifier:	(6S,11R,18aR,18bR)-21-chloro-18a-{[4,6-dideoxy-4-(dimethylamino)-5-methyl-beta-D-allopyranosyl]oxy}-3-hydroxy-11-{[(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carbonyl]oxy}-8-oxo-7,8,10,11,18a,18b-hexahydro-6H-2,5-etheno-12,15-(metheno)pentaleno[1,2-b][1,9]dioxacyclohexadecin-6-aminium

N7R

N7R
Name:	N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
Formula:	C26 H27 F5 N6 O3
SMILES:	O=C(NC2C(=O)N(CC(F)(F)F)CC(c1cccc(F)c1F)CC2)N5CCC(N4c3cccnc3NC4=O)CC5
InChi:	InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
Definition date:	2010-06-11
Last modified:	2011-06-04
Identifier:	N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

KS1

KS1
Name:	1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H17 N7
SMILES:	n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N
InChi:	InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
Definition date:	2008-09-26
Last modified:	2011-06-04
Identifier:	1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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