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4CR

4CR
Name:	(1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[(1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
Formula:	C17 H23 N2 O2
SMILES:	O=C(Oc1cccc2c1CCC2[N+](=CC=C)C)N(CC)C
InChi:	InChI=1S/C17H23N2O2/c1-5-12-19(4)15-11-10-14-13(15)8-7-9-16(14)21-17(20)18(3)6-2/h5,7-9,12,15H,1,6,10-11H2,2-4H3/q+1/b19-12+/t15-/m1/s1
Definition date:	2005-11-07
Last modified:	2011-06-04
Identifier:	(1R)-4-{[ethyl(methyl)carbamoyl]oxy}-N-methyl-N-[(1E)-prop-2-en-1-ylidene]-2,3-dihydro-1H-inden-1-aminium

4EA

4EA
Name:	(1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE
Formula:	C23 H22 N4 O
SMILES:	n1ccc(cc1)C=Cc4cc(OCC(N)Cc3c2ccccc2nc3)cnc4
InChi:	InChI=1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/b6-5+/t20-/m0/s1
Definition date:	2005-12-23
Last modified:	2011-06-04
Identifier:	(2S)-1-(1H-indol-3-yl)-3-({5-[(E)-2-pyridin-4-ylethenyl]pyridin-3-yl}oxy)propan-2-amine

FI4

FI4
Name:	(2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol
Formula:	C20 H16 Cl F2 N5 O2
SMILES:	Fc4ccc(Oc1nc2c(c(n1)NCC(O)C)c(nn2)c3ccccc3Cl)c(F)c4
InChi:	InChI=1S/C20H16ClF2N5O2/c1-10(29)9-24-18-16-17(12-4-2-3-5-13(12)21)27-28-19(16)26-20(25-18)30-15-7-6-11(22)8-14(15)23/h2-8,10,29H,9H2,1H3,(H2,24,25,26,27,28)/t10-/m0/s1
Definition date:	2008-12-11
Last modified:	2011-06-04
Identifier:	(2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol

FKA

FKA
Name:	BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER
Formula:	C51 H76 N2 O14
SMILES:	O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)CCOC(=O)NCc5ccccc5
InChi:	InChI=1S/C51H76N2O14/c1-30-22-31(2)24-43(63-7)46-44(64-8)26-33(4)51(61,67-46)47(57)48(58)53-20-13-12-16-38(53)49(59)66-45(32(3)25-36-17-18-39(54)42(27-36)62-6)34(5)40(55)28-41(56)37(23-30)19-21-65-50(60)52-29-35-14-10-9-11-15-35/h9-11,14-15,23,25,31,33-34,36-40,42-46,54-55,61H,12-13,16-22,24,26-29H2,1-8H3,(H,52,60)/b30-23+,32-25+/t31-,33+,34+,36-,37+,38-,39+,40-,42+,43-,44-,45+,46+,51+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	2-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,7,20,21-tetraoxo-1,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-8-yl]ethyl benzylcarbamate

1HP

1HP
Name:	4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol
Formula:	C13 H12 N4 O
SMILES:	n1cc(cc2c1nc(n2C)N)c3ccc(O)cc3
InChi:	InChI=1S/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)
Definition date:	2007-08-15
Last modified:	2011-06-04
Identifier:	4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol

FMB

FMB
Name:	FORMYCIN B
Formula:	C10 H12 N4 O5
SMILES:	O=C1NC=Nc2c1nnc2C3OC(CO)C(O)C3O
InChi:	InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1S)-1,4-anhydro-1-(7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-D-ribitol

FMP

FMP
Name:	FORMYCIN-5'-MONOPHOSPHATE
Formula:	C10 H14 N5 O7 P
SMILES:	O=P(OCC3OC(c2nnc1c2ncnc1N)C(O)C3O)(O)O
InChi:	InChI=1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/t3-,7-,8-,9+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-5-O-phosphono-D-ribitol

A45

A45
Name:	3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
Formula:	C11 H8 N6 O3
SMILES:	O=C(O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N
InChi:	InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)
Definition date:	2003-12-19
Last modified:	2011-06-04
Identifier:	3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid

19E

19E
Name:	11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol
Formula:	C16 H11 Cl N2 O
SMILES:	Clc4ncc(c3c4c1c(ccc2cc(O)ccc12)n3)C
InChi:	InChI=1S/C16H11ClN2O/c1-8-7-18-16(17)14-13-11-4-3-10(20)6-9(11)2-5-12(13)19-15(8)14/h2-7,19-20H,1H3
Definition date:	2010-09-21
Last modified:	2011-06-04
Identifier:	11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol

A94

A94
Name:	N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
Formula:	C17 H19 N5 O4 S
SMILES:	O=S(=O)(NCc1nc(nc(c1)C)N)c3cc(NC=C2C(=O)OCC2)ccc3
InChi:	InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+
Definition date:	2007-07-05
Last modified:	2011-06-04
Identifier:	N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-{[(E)-(2-oxodihydrofuran-3(2H)-ylidene)methyl]amino}benzenesulfonamide

AA5

AA5
Name:	N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE
Formula:	C13 H19 N2 O7 P S
SMILES:	O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCSC
InChi:	InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,11,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b15-6+/t11-/m0/s1
Definition date:	2005-04-08
Last modified:	2011-06-04
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-methionine

1CE

1CE
Name:	3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Formula:	C12 H12 N6 O S
SMILES:	O=C1c3c4c(sc3N=CN1Cc2nnnn2)CCCC4
InChi:	InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
Definition date:	2009-02-03
Last modified:	2011-06-04
Identifier:	3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

ABJ

ABJ
Name:	3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL
Formula:	C14 H15 N5 O
SMILES:	n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)C)N
InChi:	InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)
Definition date:	2008-09-25
Last modified:	2011-06-04
Identifier:	3-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol

AEE

AEE
Name:	6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
Formula:	C27 H32 N6
SMILES:	n2c(NC(c1ccccc1)C)c3cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5
InChi:	InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
Definition date:	2006-05-25
Last modified:	2011-06-04
Identifier:	6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

935

935
Name:	(E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
Formula:	C21 H25 F3 N4 O
SMILES:	FC(F)(F)c3cc(c1nc(C=[N@H])ccc1)ccc3OCCCN2CCN(CC2)C
InChi:	InChI=1S/C21H25F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14-15,25H,3,8-13H2,1H3/b25-15+
Definition date:	2010-06-04
Last modified:	2011-06-04
Identifier:	(E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine

985

985
Name:	(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
Formula:	C19 H22 N4 O2
SMILES:	O=C(O)C=Cc1cccc(c1)c3nc(N2CCCN(C)CC2)cnc3
InChi:	InChI=1S/C19H22N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,24,25)/b7-6+
Definition date:	2008-11-04
Last modified:	2011-06-04
Identifier:	(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid

CIN

CIN
Name:	4-CARBOXYCINNAMIC ACID
Formula:	C10 H8 O4
SMILES:	O=C(O)c1ccc(C=CC(=O)O)cc1
InChi:	InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-[(E)-2-carboxyethenyl]benzoic acid

CL4

CL4
Name:	N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE
Formula:	C19 H19 N7 O8
SMILES:	[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:	InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1
Definition date:	2001-09-06
Last modified:	2011-06-04
Identifier:	9-[(5E)-5,6,7-trideoxy-7-{[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine

CNE

CNE
Name:	(3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID
Formula:	C31 H36 Cl F N2 O8 S
SMILES:	Clc1cccc(F)c1CSCC(=O)C(NC(=O)C(NC(=O)Cc2cc(C=CC(=O)OC)ccc2OCC)C(C)C)CC(=O)O
InChi:	InChI=1S/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/m0/s1
Definition date:	2003-11-24
Last modified:	2011-06-04
Identifier:	(3S)-5-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-{[N-({2-ethoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}acetyl)-L-valyl]amino}-4-oxopentanoic acid

CO4

CO4
Name:	2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE
Formula:	C19 H24 N6 O3
SMILES:	n1cc(c(c2c1nc(nc2N)N)C)CN(c3cc(OC)c(OC)c(OC)c3)C
InChi:	InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
Definition date:	2003-05-21
Last modified:	2011-06-04
Identifier:	5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

CO7

CO7
Name:	S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(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}(2E)-but-2-enethioate
Formula:	C25 H40 N7 O17 P3 S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O)/C=C/C
InChi:	InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-18(35)19(48-50(38,39)40)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/s1
Definition date:	2007-11-08
Last modified:	2011-06-04
Identifier:	S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-but-2-enethioate (non-preferred name)

COQ

COQ
Name:	2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE
Formula:	C17 H20 N6 O2
SMILES:	n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)cc(OC)c3)C
InChi:	InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
Definition date:	2002-07-25
Last modified:	2011-06-04
Identifier:	N~6~-(3,5-dimethoxybenzyl)-N~6~-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine

CPW

CPW
Name:	(S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID
Formula:	C10 H13 N3 O4
SMILES:	O=C(O)C(N)CN1C2=C(C(=O)NC1=O)CCC2
InChi:	InChI=1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1
Definition date:	2004-04-23
Last modified:	2011-06-04
Identifier:	3-(2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanine

CQU

CQU
Name:	N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C15 H13 N7
SMILES:	n1c4c(c(nc1)Nc3ccccc3c2nnc(n2)C)ccn4
InChi:	InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)
Definition date:	2008-04-08
Last modified:	2011-06-04
Identifier:	N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CQW

CQW
Name:	5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
Formula:	C12 H11 Cl N6
SMILES:	Clc4c1c(ncnc1N3Cc2ncnc2CC3)nc4
InChi:	InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)
Definition date:	2008-04-15
Last modified:	2011-06-04
Identifier:	5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

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