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22A

22A
Name:	7-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
Formula:	C10 H14 N4 O3
SMILES:	O=C1c2c(N=CN1)c(cn2)CNC(CO)CO
InChi:	InChI=1S/C10H14N4O3/c15-3-7(4-16)11-1-6-2-12-9-8(6)13-5-14-10(9)17/h2,5,7,11-12,15-16H,1,3-4H2,(H,13,14,17)
Definition date:	2009-10-21
Last modified:	2011-06-04
Identifier:	7-{[(1,3-dihydroxypropan-2-yl)amino]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

22K

22K
Name:	5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C16 H20 Br N7
SMILES:	Brc1c(N)n3ncc(c3nc1C2CCCC(N)C2)c4cn(nc4)C
InChi:	InChI=1S/C16H20BrN7/c1-23-8-10(6-20-23)12-7-21-24-15(19)13(17)14(22-16(12)24)9-3-2-4-11(18)5-9/h6-9,11H,2-5,18-19H2,1H3/t9-,11+/m1/s1
Definition date:	2010-09-14
Last modified:	2011-06-04
Identifier:	5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

23G

23G
Name:	GUANOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
Formula:	C10 H13 N5 O10 P2
SMILES:	O=C4NC(=Nc1c4ncn1C2OC(C3OP(=O)(O)OC23)COP(=O)(O)O)N
InChi:	InChI=1S/C10H13N5O10P2/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(24-27(20,21)25-6)3(23-9)1-22-26(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1
Definition date:	2009-09-09
Last modified:	2011-06-04
Identifier:	[(2S,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate

23Q

23Q
Name:	(2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine
Formula:	C22 H27 F N2 O2
SMILES:	COc1cc2CCN3C[CH]([CH](N)C[CH]3c2cc1OC)c4cccc(CF)c4
InChi:	InChI=1S/C22H27FN2O2/c1-26-21-9-16-6-7-25-13-18(15-5-3-4-14(8-15)12-23)19(24)11-20(25)17(16)10-22(21)27-2/h3-5,8-10,18-20H,6-7,11-13,24H2,1-2H3/t18-,19+,20+/m1/s1
Definition date:	2009-12-14
Last modified:	2011-06-04
Identifier:	(2S,3S,5R,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-amine

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

IH1

IH1
Name:	2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
Formula:	C23 H29 Br N6 O5 S
SMILES:	Brc1ccc(cc1)S(=O)(=O)CCN2C(=O)N4N(C2=O)CC=CC4C(=O)NCC3CCC(C(=[N@H])N)CC3
InChi:	InChI=1S/C23H29BrN6O5S/c24-17-7-9-18(10-8-17)36(34,35)13-12-28-22(32)29-11-1-2-19(30(29)23(28)33)21(31)27-14-15-3-5-16(6-4-15)20(25)26/h1-2,7-10,15-16,19H,3-6,11-14H2,(H3,25,26)(H,27,31)/t15-,16-,19-/m0/s1
Definition date:	1999-10-13
Last modified:	2011-06-04
Identifier:	(5S)-2-{2-[(4-bromophenyl)sulfonyl]ethyl}-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

IH2

IH2
Name:	2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
Formula:	C30 H36 N6 O3
SMILES:	O=C(NCC1CCC(C(=[N@H])N)CC1)C3C=C(CN2C(=O)N(C(=O)N23)CC(c4ccccc4)c5ccccc5)C
InChi:	InChI=1S/C30H36N6O3/c1-20-16-26(28(37)33-17-21-12-14-24(15-13-21)27(31)32)36-30(39)34(29(38)35(36)18-20)19-25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,16,21,24-26H,12-15,17-19H2,1H3,(H3,31,32)(H,33,37)/t21-,24-,26-/m0/s1
Definition date:	1999-10-13
Last modified:	2011-06-04
Identifier:	(5S)-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

IH3

IH3
Name:	2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE
Formula:	C31 H35 N7 O3
SMILES:	O=C1N(C(=O)N2N1C(C=C(C)C2)C(=O)NC4CCC(c3cnc(N)n3)CC4)CC(c5ccccc5)c6ccccc6
InChi:	InChI=1S/C31H35N7O3/c1-20-16-27(28(39)34-24-14-12-23(13-15-24)26-17-33-29(32)35-26)38-31(41)36(30(40)37(38)18-20)19-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-17,23-25,27H,12-15,18-19H2,1H3,(H,34,39)(H3,32,33,35)/t23-,24-,27-/m0/s1
Definition date:	1999-10-13
Last modified:	2011-06-04
Identifier:	(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

139

139
Name:	ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH 2'-DEOXYURIDINE
Formula:	C19 H25 N7 O14 P2
SMILES:	O=C1C=CN(C(=O)N1)C5OC(CO)C(OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O)C5
InChi:	InChI=1S/C19H25N7O14P2/c20-16-13-17(22-6-21-16)26(7-23-13)18-15(30)14(29)10(38-18)5-36-41(32,33)40-42(34,35)39-8-3-12(37-9(8)4-27)25-2-1-11(28)24-19(25)31/h1-2,6-10,12,14-15,18,27,29-30H,3-5H2,(H,32,33)(H,34,35)(H2,20,21,22)(H,24,28,31)/t8-,9+,10+,12+,14+,15+,18+/m0/s1
Definition date:	2001-07-30
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,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl dihydrogen diphosphate (non-preferred name)

IMQ

IMQ
Name:	(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol
Formula:	C15 H18 N2 O3
SMILES:	OCC3N(Cc2cccc1c2nccc1)CC(O)C3O
InChi:	InChI=1S/C15H18N2O3/c18-9-12-15(20)13(19)8-17(12)7-11-4-1-3-10-5-2-6-16-14(10)11/h1-6,12-13,15,18-20H,7-9H2/t12-,13+,15-/m1/s1
Definition date:	2008-10-02
Last modified:	2011-06-04
Identifier:	(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol

176

176
Name:	1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE
Formula:	C27 H27 Cl2 N3 O2
SMILES:	O=C(NCc1cc(Cl)ccc1Cl)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4
InChi:	InChI=1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/t23-,25+/m0/s1
Definition date:	2004-05-25
Last modified:	2011-06-04
Identifier:	beta-phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide

177

177
Name:	1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE
Formula:	C24 H35 Cl N4 O4
SMILES:	O=C(NCc1cc(Cl)ccc1OCC(=O)NCC)C3N(C(=O)C(N)C2CCCCC2)CCC3
InChi:	InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
Definition date:	2004-05-25
Last modified:	2011-06-04
Identifier:	1-[(2R)-2-amino-2-cyclohexylacetyl]-N-{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl}-L-prolinamide

17H

17H
Name:	17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-3-ONE
Formula:	C21 H28 O2
SMILES:	O=C4C=C3C(=C2C=CC1(C(CCC1(O)CC)C2CC3)CC)CC4
InChi:	InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1
Definition date:	2005-09-14
Last modified:	2011-06-04
Identifier:	(8S,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)

IQA

IQA
Name:	(5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-ACETIC ACID
Formula:	C17 H12 N2 O3
SMILES:	O=C(O)Cc3c2NC(=O)c1c(cccc1)n2c4ccccc34
InChi:	InChI=1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)
Definition date:	2003-03-14
Last modified:	2011-06-04
Identifier:	(5-oxo-5,6-dihydroindolo[1,2-a]quinazolin-7-yl)acetic acid

17M

17M
Name:	17-METHYL-17-ALPHA-DIHYDROEQUILENIN
Formula:	C19 H22 O2
SMILES:	Oc2ccc1c3c(ccc1c2)C4CCC(O)(C4(CC3)C)C
InChi:	InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1
Definition date:	2005-09-29
Last modified:	2011-06-04
Identifier:	(13alpha,17beta)-17-methylestra-1(10),2,4,6,8-pentaene-3,17-diol

IQZ

IQZ
Name:	(12bS)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7(6H)-one
Formula:	C15 H16 N2 O
SMILES:	O=C1CN2CCCC[CH]2c3[nH]c4ccccc4c13
InChi:	InChI=1S/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/t12-/m0/s1
Definition date:	2004-01-08
Last modified:	2011-06-04
Identifier:	(5S,12bS)-2,3,4,6,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7-one

IRN

IRN
Name:	1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole
Formula:	C8 H13 N2 O7 P
SMILES:	O=P(O)(O)OCC2OC(n1cncc1)C(O)C2O
InChi:	InChI=1S/C8H13N2O7P/c11-6-5(3-16-18(13,14)15)17-8(7(6)12)10-2-1-9-4-10/h1-2,4-8,11-12H,3H2,(H2,13,14,15)/t5-,6-,7-,8-/m1/s1
Definition date:	2008-10-03
Last modified:	2011-06-04
Identifier:	1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole

ITL

ITL
Name:	(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid
Formula:	C41 H66 N4 O13
SMILES:	O=C(O)CN(CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)C(C(=O)O)CCC(=O)NC4CCC3(C(CCC2C1CCC(C1(C)CCC23)C(C)CCC(=O)O)C4)C
InChi:	InChI=1S/C41H66N4O13/c1-25(4-11-34(47)48)29-7-8-30-28-6-5-26-20-27(12-14-40(26,2)31(28)13-15-41(29,30)3)42-33(46)10-9-32(39(57)58)45(18-16-43(21-35(49)50)22-36(51)52)19-17-44(23-37(53)54)24-38(55)56/h25-32H,4-24H2,1-3H3,(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/t25-,26-,27+,28+,29-,30+,31+,32+,40+,41-/m1/s1
Definition date:	2008-07-09
Last modified:	2011-06-04
Identifier:	(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid

IU5

IU5
Name:	ISO-URSODEOXYCHOLIC ACID
Formula:	C24 H40 O4
SMILES:	O=C(O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
InChi:	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
Definition date:	1999-11-10
Last modified:	2011-06-04
Identifier:	(3beta,5beta,7alpha,14beta,17alpha)-3,7-dihydroxycholan-24-oic acid

IUM

IUM
Name:	URANYL (VI) ION
Formula:	O2 U
SMILES:	[O-][U][O-]
InChi:	InChI=1S/2O.U/q2*-1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	For multi-component charged structures, a total zero charge is required!

J2Z

J2Z
Name:	(9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one
Formula:	C18 H22 O3
SMILES:	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O)C2=O
InChi:	InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
Definition date:	2009-06-26
Last modified:	2011-06-04
Identifier:	(8R,9S,13S,14S,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

J4Z

J4Z
Name:	N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:	C20 H15 N5
SMILES:	n4c(cc(Nc3cc2cc1ccccc1cc2cc3)n5ncnc45)C
InChi:	InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3
Definition date:	2009-07-17
Last modified:	2011-06-04
Identifier:	N-(anthracen-2-yl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

J5Z

J5Z
Name:	5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:	C13 H10 F3 N5
SMILES:	FC(F)(F)c1ccc(cc1)Nc2cc(nc3ncnn23)C
InChi:	InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
Definition date:	2009-07-17
Last modified:	2011-06-04
Identifier:	5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

4X4

4X4
Name:	N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide
Formula:	C21 H18 N4 O3
SMILES:	O=C(NCCC4=C1C(=CC=C(OC)N1)n3cc2cccnc2c34)c5occc5
InChi:	InChI=1S/C21H18N4O3/c1-27-17-7-6-15-19(24-17)14(8-10-23-21(26)16-5-3-11-28-16)20-18-13(12-25(15)20)4-2-9-22-18/h2-7,9,11-12,24H,8,10H2,1H3,(H,23,26)
Definition date:	2010-09-28
Last modified:	2011-06-04
Identifier:	N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide

501

501
Name:	N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
Formula:	C17 H21 Cl N6
SMILES:	Clc1cc(c(cc1)C)Nc2nc3nc(cc(n3n2)NCCCC)C
InChi:	InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
Definition date:	2005-05-03
Last modified:	2011-06-04
Identifier:	N~7~-butyl-N~2~-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

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221716

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