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CBP

CBP
Name:	2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE
Formula:	C19 H20 Cl N O6 S
SMILES:	O=S(=O)(c2ccc(Oc1ccc(Cl)cc1)cc2)C3(CC(=O)NO)CCOCC3
InChi:	InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
Definition date:	1999-09-13
Last modified:	2011-06-04
Identifier:	2-(4-{[4-(4-chlorophenoxy)phenyl]sulfonyl}tetrahydro-2H-pyran-4-yl)-N-hydroxyacetamide

CBT

CBT
Name:	N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
Formula:	C15 H13 Cl2 N5
SMILES:	Clc1ccc(cc1)CN(c2nnnn2)Cc3ccc(Cl)cc3
InChi:	InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)
Definition date:	2003-07-21
Last modified:	2011-06-04
Identifier:	N,N-bis(4-chlorobenzyl)-2H-tetrazol-5-amine

CC1

CC1
Name:	{4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID
Formula:	C30 H41 N3 O10 P2
SMILES:	O=P(O)(O)c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4c3c(cc(OCC2CCCCC2)c(C(=O)N)c3)CCCC4
InChi:	InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1
Definition date:	2000-07-20
Last modified:	2011-06-04
Identifier:	Nalpha-acetyl-N-[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3,4-diphosphono-L-phenylalaninamide

CC5

CC5
Name:	BETA-D-ERYTHROFURANOSYL-ADENOSINE
Formula:	C9 H11 N5 O3
SMILES:	n2c1c(ncnc1n(c2)C3OCC(O)C3O)N
InChi:	InChI=1S/C9H11N5O3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(16)4(15)1-17-9/h2-4,6,9,15-16H,1H2,(H2,10,11,12)/t4-,6-,9-/m1/s1
Definition date:	2006-01-09
Last modified:	2011-06-04
Identifier:	(2R,3R,4R)-2-(6-amino-9H-purin-9-yl)tetrahydrofuran-3,4-diol

CC7

CC7
Name:	4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one
Formula:	C9 H12 N3 O7 P
SMILES:	O=C1N=C(N)C=CN1C3OC2COP(=O)(OC2C3O)O
InChi:	InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1
Definition date:	2008-10-20
Last modified:	2011-06-04
Identifier:	4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one

CCC

CCC
Name:	CYTIDINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
Formula:	C9 H13 N3 O10 P2
SMILES:	O=P1(OC2C(OC(C2O1)COP(=O)(O)O)N3C=CC(=NC3=O)N)O
InChi:	InChI=1S/C9H13N3O10P2/c10-5-1-2-12(9(13)11-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H2,10,11,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
Definition date:	2000-01-19
Last modified:	2011-06-04
Identifier:	[(2S,3aR,4R,6R,6aR)-6-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate

396

396
Name:	4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide
Formula:	C28 H25 Cl N4 O4
SMILES:	Clc1ccccc1c2cc6c(c3c2C(=O)NC3=O)c5c(cc(C(=O)NCCN4CCCC4)c(O)c5)n6C
InChi:	InChI=1S/C28H25ClN4O4/c1-32-20-13-18(26(35)30-8-11-33-9-4-5-10-33)22(34)14-17(20)23-21(32)12-16(15-6-2-3-7-19(15)29)24-25(23)28(37)31-27(24)36/h2-3,6-7,12-14,34H,4-5,8-11H2,1H3,(H,30,35)(H,31,36,37)
Definition date:	2007-12-04
Last modified:	2011-06-04
Identifier:	4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,3,6-tetrahydropyrrolo[3,4-c]carbazole-8-carboxamide

3AS

3AS
Name:	(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
Formula:	C20 H20 F2 O4
SMILES:	FC4(F)CC2C(c3c(OC2c1ccc(O)cc1)c(cc(O)c3)COC)C4
InChi:	InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1
Definition date:	2007-10-08
Last modified:	2011-06-04
Identifier:	(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

3CP

3CP
Name:	3-CARBOXYPROPYL-COENZYME A
Formula:	C25 H42 N7 O18 P3 S
SMILES:	O=C(O)CCCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:	InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(33)27-7-9-54-8-3-4-16(34)35)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,33)(H,28,38)(H,34,35)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)

3EJ

3EJ
Name:	4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid
Formula:	C22 H17 F N6 O3
SMILES:	Fc1cccc(c1)CNC(=O)c4nccc(c2nn(nn2)Cc3ccc(C(=O)O)cc3)c4
InChi:	InChI=1S/C22H17FN6O3/c23-18-3-1-2-15(10-18)12-25-21(30)19-11-17(8-9-24-19)20-26-28-29(27-20)13-14-4-6-16(7-5-14)22(31)32/h1-11H,12-13H2,(H,25,30)(H,31,32)
Definition date:	2009-10-29
Last modified:	2011-06-04
Identifier:	4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid

3FI

3FI
Name:	3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid
Formula:	C16 H18 N4 O5
SMILES:	O=C1NC(=CC(=O)N1)CNCCCON=Cc2cccc(C(=O)O)c2
InChi:	InChI=1S/C16H18N4O5/c21-14-8-13(19-16(24)20-14)10-17-5-2-6-25-18-9-11-3-1-4-12(7-11)15(22)23/h1,3-4,7-9,17H,2,5-6,10H2,(H,22,23)(H2,19,20,21,24)/b18-9+
Definition date:	2008-11-24
Last modified:	2011-06-04
Identifier:	3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid

3FL

3FL
Name:	3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}butyl)amino]methyl}benzoic acid
Formula:	C17 H22 N4 O4
SMILES:	O=C1NC(=CC(=O)N1)CNCCCCNCc2cc(C(=O)O)ccc2
InChi:	InChI=1S/C17H22N4O4/c22-15-9-14(20-17(25)21-15)11-19-7-2-1-6-18-10-12-4-3-5-13(8-12)16(23)24/h3-5,8-9,18-19H,1-2,6-7,10-11H2,(H,23,24)(H2,20,21,22,25)
Definition date:	2008-11-24
Last modified:	2011-06-04
Identifier:	3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}butyl)amino]methyl}benzoic acid

3FN

3FN
Name:	6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C19 H18 F2 N4 O3
SMILES:	Fc4ccc(OC=2C(=O)N(c1nc(ncc1C=2)NC3CCOCC3)C)c(F)c4
InChi:	InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)
Definition date:	2008-12-29
Last modified:	2011-06-04
Identifier:	6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one

3G3

3G3
Name:	2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
Formula:	C11 H9 N5 O2
SMILES:	O=C1N(C(=O)c2ccccc12)CCc3nnnn3
InChi:	InChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)
Definition date:	2009-02-03
Last modified:	2011-06-04
Identifier:	2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione

443

443
Name:	1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-one
Formula:	C22 H26 Cl N3 O5 S
SMILES:	O[CH](C[S](=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N3CC[CH](CC3)N4CCCNC4=O
InChi:	InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1
Definition date:	2009-11-10
Last modified:	2011-06-04
Identifier:	1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-propanoyl]piperidin-4-yl]-1,3-diazinan-2-one

454

454
Name:	8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
Formula:	C18 H18 N4
SMILES:	N2=C(N)N1C(=NCCC1)C2(c3ccccc3)c4ccccc4
InChi:	InChI=1S/C18H18N4/c19-17-21-18(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-20-12-7-13-22(16)17/h1-6,8-11H,7,12-13H2,(H2,19,21)
Definition date:	2009-07-28
Last modified:	2011-06-04
Identifier:	8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine

46A

46A
Name:	N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-amine
Formula:	C24 H27 N7
SMILES:	n1c(nnn1)c2c(cccc2)c3ccc(cc3)CN(c4nc(cc(n4)C)C)CCCC
InChi:	InChI=1S/C24H27N7/c1-4-5-14-31(24-25-17(2)15-18(3)26-24)16-19-10-12-20(13-11-19)21-8-6-7-9-22(21)23-27-29-30-28-23/h6-13,15H,4-5,14,16H2,1-3H3,(H,27,28,29,30)
Definition date:	2010-08-03
Last modified:	2011-06-04
Identifier:	N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-amine

470

470
Name:	(3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine
Formula:	C28 H35 N
SMILES:	N(c1ccccc1)C23C(=C(/C(=C/CCC)CCC)CC3CCC2)c4ccccc4
InChi:	InChI=1S/C28H35N/c1-3-5-14-22(13-4-2)26-21-24-17-12-20-28(24,29-25-18-10-7-11-19-25)27(26)23-15-8-6-9-16-23/h6-11,14-16,18-19,24,29H,3-5,12-13,17,20-21H2,1-2H3/b22-14+/t24-,28+/m1/s1
Definition date:	2010-11-16
Last modified:	2011-06-04
Identifier:	(3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine

48D

48D
Name:	(4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one
Formula:	C17 H28 O3
SMILES:	CO[CH]1C=CCCCCC(=O)CCC(=C[CH](C)[CH]1O)C
InChi:	InChI=1S/C17H28O3/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3/b9-7+,13-12+/t14-,16-,17-/m0/s1
Definition date:	2010-02-04
Last modified:	2011-06-04
Identifier:	(4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethyl-cyclotetradeca-4,9-dien-1-one

4B0

4B0
Name:	3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
Formula:	C9 H7 Br4 N3 O
SMILES:	Brc2c1c(nnn1CCCO)c(Br)c(Br)c2Br
InChi:	InChI=1S/C9H7Br4N3O/c10-4-5(11)7(13)9-8(6(4)12)14-15-16(9)2-1-3-17/h17H,1-3H2
Definition date:	2010-08-16
Last modified:	2011-06-04
Identifier:	3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol

4B3

4B3
Name:	4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCYCLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID
Formula:	C23 H28 Br N O5 S
SMILES:	O=C(O)c3sc(c1cc(ccc1)NC2CC(C)(C)CC(C)(C)C2)c(Br)c3OCC(=O)O
InChi:	InChI=1S/C23H28BrNO5S/c1-22(2)9-15(10-23(3,4)12-22)25-14-7-5-6-13(8-14)19-17(24)18(30-11-16(26)27)20(31-19)21(28)29/h5-8,15,25H,9-12H2,1-4H3,(H,26,27)(H,28,29)
Definition date:	2006-06-26
Last modified:	2011-06-04
Identifier:	4-bromo-3-(carboxymethoxy)-5-{3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl}thiophene-2-carboxylic acid

4CA

4CA
Name:	4-HYDROXYBENZYL COENZYME A
Formula:	C28 H42 N7 O17 P3 S
SMILES:	O=C(NCCSCc1ccc(O)cc1)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
InChi:	InChI=1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21-,22-,23+,27-/m1/s1
Definition date:	2002-05-13
Last modified:	2011-06-04
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)

6FA

6FA
Name:	6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE
Formula:	C27 H33 N9 O16 P2
SMILES:	O=C2C3=Nc1c(cc(c(c1O)C)C)N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O
InChi:	InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1
Definition date:	2001-11-29
Last modified:	2011-06-04
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-(6-hydroxy-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentyl dihydrogen diphosphate (non-preferred name)

6IG

6IG
Name:	6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE
Formula:	C27 H35 N5 O
SMILES:	n3c(c(c1ccc2c(c1)N(CCC2)CCCOC)c(nc3N)NCCc4ccccc4)CC
InChi:	InChI=1S/C27H35N5O/c1-3-23-25(26(31-27(28)30-23)29-15-14-20-9-5-4-6-10-20)22-13-12-21-11-7-16-32(24(21)19-22)17-8-18-33-2/h4-6,9-10,12-13,19H,3,7-8,11,14-18H2,1-2H3,(H3,28,29,30,31)
Definition date:	2006-02-27
Last modified:	2011-06-04
Identifier:	6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]-N~4~-(2-phenylethyl)pyrimidine-2,4-diamine

6PG

6PG
Name:	6-PHOSPHOGLUCONIC ACID
Formula:	C6 H13 O10 P
SMILES:	O=P(O)(O)OCC(O)C(O)C(O)C(O)C(=O)O
InChi:	InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	6-O-phosphono-D-gluconic acid

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