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IEL

IEL
Name:	N~6~-[(1Z)-ethanimidoyl]-L-lysine
Formula:	C8 H17 N3 O2
SMILES:	O=C(O)C(N)CCCCNC(=[N@H])C
InChi:	InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
Definition date:	2008-06-26
Last modified:	2011-06-04
Identifier:	N~6~-[(1Z)-ethanimidoyl]-L-lysine

348

348
Name:	4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE
Formula:	C27 H34 N4 O2
SMILES:	O=C3N(C(C4C1N(CCC1)C(c2ccc(C(=[N@H])N)cc2)C34)C(C)C)Cc5ccc(OC)cc5
InChi:	InChI=1S/C27H34N4O2/c1-16(2)24-22-21-5-4-14-30(21)25(18-8-10-19(11-9-18)26(28)29)23(22)27(32)31(24)15-17-6-12-20(33-3)13-7-17/h6-13,16,21-25H,4-5,14-15H2,1-3H3,(H3,28,29)/t21-,22-,23-,24+,25-/m0/s1
Definition date:	2006-02-17
Last modified:	2011-06-04
Identifier:	4-[(1R,3aS,4R,8aS,8bR)-2-(4-methoxybenzyl)-1-(1-methylethyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

M8E

M8E
Name:	5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine
Formula:	C17 H27 N7 O4
SMILES:	n2c1c(ncnc1n(c2C=C)C3OC(C(O)C3O)CN(CCCCON)C)N
InChi:	InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1
Definition date:	2008-07-31
Last modified:	2011-06-04
Identifier:	5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine

M8M

M8M
Name:	5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
Formula:	C14 H23 N7 O4
SMILES:	n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(CCON)C)N
InChi:	InChI=1S/C14H23N7O4/c1-7-19-9-12(15)17-6-18-13(9)21(7)14-11(23)10(22)8(25-14)5-20(2)3-4-24-16/h6,8,10-11,14,22-23H,3-5,16H2,1-2H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1
Definition date:	2008-07-31
Last modified:	2011-06-04
Identifier:	5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine

361

361
Name:	(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine
Formula:	C16 H13 F3 N4
SMILES:	Fc1cc(c(F)cc1F)C4Cc3nc2cnccc2n3CC4N
InChi:	InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1
Definition date:	2009-05-05
Last modified:	2011-06-04
Identifier:	(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine

MCA

MCA
Name:	METHYLMALONYL-COENZYME A
Formula:	C25 H40 N7 O19 P3 S
SMILES:	O=C(O)C(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
InChi:	InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13-,16-,17-,18+,22-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3S,5R,9R,20R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)

MCD

MCD
Name:	METHYLMALONYL(CARBADETHIA)-COENZYME A
Formula:	C26 H42 N7 O19 P3
SMILES:	O=C(O)C(C(=O)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
InChi:	InChI=1S/C26H42N7O19P3/c1-13(25(39)40)14(34)5-4-7-28-16(35)6-8-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-15-19(51-53(41,42)43)18(36)24(50-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,4-10H2,1-3H3,(H,28,35)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,15+,18+,19+,20-,24+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)

1P5

1P5
Name:	(3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
Formula:	C20 H26 N8 O
SMILES:	O=C(N(CC)CC)C4CCCN(c3ncnc(c1c2ncccn2nc1N)c3)C4
InChi:	InChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)/t14-/m0/s1
Definition date:	2009-08-17
Last modified:	2011-06-04
Identifier:	(3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide

1P6

1P6
Name:	3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
Formula:	C18 H16 F N7
SMILES:	Fc1ccc(cc1)C(Nc4ncnc(c2c3ncccn3nc2N)c4)C
InChi:	InChI=1S/C18H16FN7/c1-11(12-3-5-13(19)6-4-12)24-15-9-14(22-10-23-15)16-17(20)25-26-8-2-7-21-18(16)26/h2-11H,1H3,(H2,20,25)(H,22,23,24)/t11-/m0/s1
Definition date:	2009-08-19
Last modified:	2011-06-04
Identifier:	3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine

MDE

MDE
Name:	5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A
Formula:	C33 H55 N7 O18 P3 S2
SMILES:	O=CCSC(CCCCC)C/C=C/C(=O)SCCNC(=O)CCNC(O)C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O
InChi:	InChI=1S/C33H54N7O18P3S2/c1-4-5-6-8-21(62-16-14-41)9-7-10-24(43)63-15-13-35-23(42)11-12-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h7,10,14,19-22,26-27,31-32,36,44,46H,4-6,8-9,11-13,15-18H2,1-3H3,(H7,34,35,37,38,42,47,48,49,50,51,52,53)/p+1/b10-7+/t21-,22+,26+,27+,31+,32+/m0/s1
Definition date:	2003-07-10
Last modified:	2011-06-04
Identifier:	6-amino-9-{(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-[(3R,5S,10R,20E,23S)-3,5,10-trihydroxy-8,8-dimethyl-3,5-dioxido-9,14,19,26-tetraoxo-23-pentyl-2,4,6-trioxa-18,24-dithia-11,15-diaza-3,5-diphosphahexacos-20-en-1-yl]tetrahydrofuran-2-yl}-7H-purin-9-ium (non-preferred name)

MDJ

MDJ
Name:	4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-(hydroxymethyl)pyridin-2(1H)-one
Formula:	C11 H17 N2 O8 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)C(=C(N)C=C1)CO)CC2O
InChi:	InChI=1S/C11H17N2O8P/c12-7-1-2-13(11(16)6(7)4-14)10-3-8(15)9(21-10)5-20-22(17,18)19/h1-2,8-10,14-15H,3-5,12H2,(H2,17,18,19)/t8-,9+,10+/m0/s1
Definition date:	2010-07-23
Last modified:	2011-06-04
Identifier:	4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-(hydroxymethyl)pyridin-2(1H)-one

MDK

MDK
Name:	4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-methylpyridin-2(1H)-one
Formula:	C11 H17 N2 O7 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)C(=C(N)C=C1)C)CC2O
InChi:	InChI=1S/C11H17N2O7P/c1-6-7(12)2-3-13(11(6)15)10-4-8(14)9(20-10)5-19-21(16,17)18/h2-3,8-10,14H,4-5,12H2,1H3,(H2,16,17,18)/t8-,9+,10+/m0/s1
Definition date:	2010-07-23
Last modified:	2011-06-04
Identifier:	4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-methylpyridin-2(1H)-one

MDU

MDU
Name:	3-(hydroxymethyl)thymidine 5'-(dihydrogen phosphate)
Formula:	C11 H17 N2 O9 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)N(C(=O)C(=C1)C)CO)CC2O
InChi:	InChI=1S/C11H17N2O9P/c1-6-3-12(11(17)13(5-14)10(6)16)9-2-7(15)8(22-9)4-21-23(18,19)20/h3,7-9,14-15H,2,4-5H2,1H3,(H2,18,19,20)/t7-,8+,9+/m0/s1
Definition date:	2010-07-23
Last modified:	2011-06-04
Identifier:	3-(hydroxymethyl)thymidine 5'-(dihydrogen phosphate)

MDV

MDV
Name:	(7S,8S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydro-3H-imidazo[2,1-i]purine-7,8-diol
Formula:	C12 H16 N5 O8 P
SMILES:	O=P(O)(O)OCC4OC(n3cnc2c3N=CN1C2=NC(O)C1O)CC4O
InChi:	InChI=1S/C12H16N5O8P/c18-5-1-7(25-6(5)2-24-26(21,22)23)16-3-13-8-9(16)14-4-17-10(8)15-11(19)12(17)20/h3-7,11-12,18-20H,1-2H2,(H2,21,22,23)/t5-,6+,7+,11-,12-/m0/s1
Definition date:	2010-07-23
Last modified:	2011-06-04
Identifier:	(7S,8S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydro-3H-imidazo[2,1-i]purine-7,8-diol

ME6

ME6
Name:	[(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C10 H17 N3 O7 P
SMILES:	C[N+]1=C(N)C=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C1=O
InChi:	InChI=1S/C10H16N3O7P/c1-12-8(11)2-3-13(10(12)15)9-4-6(14)7(20-9)5-19-21(16,17)18/h2-3,6-7,9,11,14H,4-5H2,1H3,(H2,16,17,18)/p+1/t6-,7+,9+/m0/s1
Definition date:	2009-05-21
Last modified:	2011-06-04
Identifier:	[(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

MFT

MFT
Name:	3-methylthymidine 5'-(dihydrogen phosphate)
Formula:	C11 H17 N2 O8 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)N(C(=O)C(=C1)C)C)CC2O
InChi:	InChI=1S/C11H17N2O8P/c1-6-4-13(11(16)12(2)10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,3,5H2,1-2H3,(H2,17,18,19)/t7-,8+,9+/m0/s1
Definition date:	2010-07-23
Last modified:	2011-06-04
Identifier:	3-methylthymidine 5'-(dihydrogen phosphate)

MGP

MGP
Name:	7-METHYL-GUANOSINE-5'-TRIPHOSPHATE
Formula:	C11 H19 N5 O14 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c[n+](c1c2N=C(N)NC1=O)C)C(O)C3O
InChi:	InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1
Definition date:	2001-05-16
Last modified:	2011-06-04
Identifier:	7-methylguanosine 5'-(tetrahydrogen triphosphate)

MI3

MI3
Name:	3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate)
Formula:	C18 H22 N5 O15 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=CNC1=O)C(O)C4OC(=O)c3ccccc3NC
InChi:	InChI=1S/C18H22N5O15P3/c1-19-10-5-3-2-4-9(10)18(26)36-14-11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(13(14)24)23-8-22-12-15(23)20-7-21-16(12)25/h2-5,7-8,11,13-14,17,19,24H,6H2,1H3,(H,30,31)(H,32,33)(H,20,21,25)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
Definition date:	2009-02-18
Last modified:	2011-06-04
Identifier:	3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate)

MI5

MI5
Name:	N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C19 H22 N8 S
SMILES:	n5sc(Nc2n4ncc(c1cn(nc1)C)c4nc(c2)C3CCCNC3)cc5C
InChi:	InChI=1S/C19H22N8S/c1-12-6-18(28-25-12)24-17-7-16(13-4-3-5-20-8-13)23-19-15(10-22-27(17)19)14-9-21-26(2)11-14/h6-7,9-11,13,20,24H,3-5,8H2,1-2H3/t13-/m1/s1
Definition date:	2010-09-13
Last modified:	2011-06-04
Identifier:	3-(1-methyl-1H-pyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

MJZ

MJZ
Name:	(2S,3S,4R,5R,6R)-5-(acetylamino)-4-amino-6-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxytetrahydro-2H-pyran-2-carboxylic acid
Formula:	C17 H26 N4 O17 P2
SMILES:	O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)O)C(O)C(N)C3NC(=O)C)O)O
InChi:	InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1
Definition date:	2010-04-29
Last modified:	2011-06-04
Identifier:	(2S,3S,4R,5R,6R)-5-(acetylamino)-4-amino-6-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)

CS8

CS8
Name:	3-THIAOCTANOYL-COENZYME A
Formula:	C28 H48 N7 O17 P3 S2
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CSCCCCC
InChi:	InChI=1S/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1
Definition date:	2003-05-12
Last modified:	2011-06-04
Identifier:	S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (pentylsulfanyl)ethanethioate (non-preferred name)

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

CTA

CTA
Name:	CYCLOTHEONAMIDE A
Formula:	C36 H45 N9 O8
SMILES:	O=C1N4C(C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC1NC=O)Cc2ccc(O)cc2)Cc3ccccc3)CCCNC(=[N@H])N)CCC4
InChi:	InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	1-{3-[(3S,7R,10S,11E,16S,21aS)-7-benzyl-16-(formylamino)-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl}guanidine

CTJ

CTJ
Name:	1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
Formula:	C22 H25 N6 O7 S2
SMILES:	O=C(O)C(ON=C(c1nc(sc1)N)C(=O)NC(C=O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3)(C)C
InChi:	InChI=1S/C22H24N6O7S2/c1-22(2,20(33)34)35-27-16(14-11-37-21(23)25-14)17(30)24-13(9-29)18-26-15(19(31)32)12(10-36-18)8-28-6-4-3-5-7-28/h3-7,9,11,13,18,26H,8,10H2,1-2H3,(H4-,23,24,25,30,31,32,33,34)/p+1/b27-16-/t13-,18-/m1/s1
Definition date:	2010-10-12
Last modified:	2011-06-04
Identifier:	1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium

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