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1MS

1MS
Name:	N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesulfonamide
Formula:	C12 H11 N5 O5 S
SMILES:	O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2[N+]([O-])=O
InChi:	InChI=1S/C12H11N5O5S/c1-8-6-7-13-11(14-8)15-12(18)16-23(21,22)10-5-3-2-4-9(10)17(19)20/h2-7H,1H3,(H2,13,14,15,16,18)
Definition date:	2008-10-06
Last modified:	2011-06-04
Identifier:	N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesulfonamide

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

1MZ

1MZ
Name:	1-METHYLIMIDAZOLE
Formula:	C4 H7 N2
SMILES:	c1c[nH+]cn1C
InChi:	InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	1-methyl-1H-imidazol-3-ium

1N5

1N5
Name:	(2R,4S)-2,4,7-trihydroxyheptanoic acid
Formula:	C7 H14 O5
SMILES:	O=C(O)C(O)CC(O)CCCO
InChi:	InChI=1S/C7H14O5/c8-3-1-2-5(9)4-6(10)7(11)12/h5-6,8-10H,1-4H2,(H,11,12)/t5-,6+/m0/s1
Definition date:	2008-05-01
Last modified:	2011-06-04
Identifier:	(2R,4S)-2,4,7-trihydroxyheptanoic acid

1N9

1N9
Name:	2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMETHOXYPHENYL)CARBAMATE
Formula:	C37 H46 N6 O7
SMILES:	O=C(Oc1c(cccc1C)C)N(c2ccc(OC)cc2OC)c3nc(ncc3)Nc5cc(OC)c(OCCCN4CCN(CC4)C)c(OC)c5
InChi:	InChI=1S/C37H46N6O7/c1-25-10-8-11-26(2)34(25)50-37(44)43(29-13-12-28(45-4)24-30(29)46-5)33-14-15-38-36(40-33)39-27-22-31(47-6)35(32(23-27)48-7)49-21-9-16-42-19-17-41(3)18-20-42/h8,10-15,22-24H,9,16-21H2,1-7H3,(H,38,39,40)
Definition date:	2007-01-10
Last modified:	2011-06-04
Identifier:	2,6-dimethylphenyl [2-({3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)pyrimidin-4-yl](2,4-dimethoxyphenyl)carbamate

1ND

1ND
Name:	1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
Formula:	C19 H20 F3 N3 O
SMILES:	FC(F)(F)c1nn(c2c1CCCC2)c4ccc(C(=O)N3CCCC3)cc4
InChi:	InChI=1S/C19H20F3N3O/c20-19(21,22)17-15-5-1-2-6-16(15)25(23-17)14-9-7-13(8-10-14)18(26)24-11-3-4-12-24/h7-10H,1-6,11-12H2
Definition date:	2010-11-09
Last modified:	2011-06-04
Identifier:	pyrrolidin-1-yl{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}methanone

1NE

1NE
Name:	N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE
Formula:	C17 H18 F3 N3 O
SMILES:	FC(F)(F)c1nn(c2c1CCCC2)c3ccc(C(=O)N(C)C)cc3
InChi:	InChI=1S/C17H18F3N3O/c1-22(2)16(24)11-7-9-12(10-8-11)23-14-6-4-3-5-13(14)15(21-23)17(18,19)20/h7-10H,3-6H2,1-2H3
Definition date:	2010-11-09
Last modified:	2011-06-04
Identifier:	N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide

1NF

1NF
Name:	N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE
Formula:	C19 H19 F4 N3 O
SMILES:	O=C1N(CCC1)Cc2ccc(cc2F)n3nc(c4c3CCCC4)C(F)(F)F
InChi:	InChI=1S/C19H19F4N3O/c20-15-10-13(8-7-12(15)11-25-9-3-6-17(25)27)26-16-5-2-1-4-14(16)18(24-26)19(21,22)23/h7-8,10H,1-6,9,11H2
Definition date:	2010-11-09
Last modified:	2011-06-04
Identifier:	1-{2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzyl}pyrrolidin-2-one

1NG

1NG
Name:	1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
Formula:	C20 H22 F3 N3 O
SMILES:	FC(F)(F)c1nn(c2c1CCCC2)c3ccc(cc3)CC(=O)N4CCCC4
InChi:	InChI=1S/C20H22F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-9-7-14(8-10-15)13-18(27)25-11-3-4-12-25/h7-10H,1-6,11-13H2
Definition date:	2010-11-10
Last modified:	2011-06-04
Identifier:	1-(pyrrolidin-1-yl)-2-{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}ethanone

1NH

1NH
Name:	(2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-DIENYL TRIHYDROGEN DIPHOSPHATE
Formula:	C24 H30 O9 P2
SMILES:	O=P(O)(O)OP(=O)(O)OC/C=C(C)CC/C=C(/COCc1cc(ccc1)C(=O)c2ccccc2)C
InChi:	InChI=1S/C24H30O9P2/c1-19(14-15-32-35(29,30)33-34(26,27)28)8-6-9-20(2)17-31-18-21-10-7-13-23(16-21)24(25)22-11-4-3-5-12-22/h3-5,7,9-14,16H,6,8,15,17-18H2,1-2H3,(H,29,30)(H2,26,27,28)/b19-14+,20-9+
Definition date:	2003-04-25
Last modified:	2011-06-04
Identifier:	(2E,6E)-3,7-dimethyl-8-{[3-(phenylcarbonyl)benzyl]oxy}octa-2,6-dien-1-yl trihydrogen diphosphate

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

J60

J60
Name:	5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE
Formula:	C22 H27 Cl N4 O2
SMILES:	O=C(NCCN(CC)CC)c1c(c(nc1C)/C=C3/c2cc(Cl)ccc2NC3=O)C
InChi:	InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
Definition date:	2006-11-29
Last modified:	2011-06-04
Identifier:	5-[(Z)-(5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

1NT

1NT
Name:	(2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHONOOXY)OCTANOIC ACID
Formula:	C8 H18 O15 P2
SMILES:	O=P(O)(O)OCC(O)C(O)C(O)C(O)CC(O)(OP(=O)(O)O)C(=O)O
InChi:	InChI=1S/C8H18O15P2/c9-3(1-8(15,7(13)14)23-25(19,20)21)5(11)6(12)4(10)2-22-24(16,17)18/h3-6,9-12,15H,1-2H2,(H,13,14)(H2,16,17,18)(H2,19,20,21)/t3-,4-,5-,6-,8-/m1/s1
Definition date:	2006-11-20
Last modified:	2011-06-04
Identifier:	(2R,4R,5R,6R,7R)-2,4,5,6,7-pentahydroxy-2,8-bis(phosphonooxy)octanoic acid (non-preferred name)

J67

J67
Name:	(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime
Formula:	C25 H19 F N2 O4
SMILES:	O=C3C(=NO)/c2c(C=Cc1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4
InChi:	InChI=1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,30H,13-15H2/b10-9+,27-23-
Definition date:	2009-02-16
Last modified:	2011-06-04
Identifier:	(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime

1P2

1P2
Name:	(23R,52R)-23,52-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone
Formula:	C54 H62 N22 O10
SMILES:	O=C8Nc1cc(n(c1)C)C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCC(N)CC(=O)Nc4nc(n(c4)C)C(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)NCC(N)CC(=O)Nc9nc8n(c9)C
InChi:	InChI=1S/C54H62N22O10/c1-69-19-29-11-35(69)47(79)57-17-27(55)9-43(77)65-41-25-75(7)45(67-41)53(85)64-34-16-40(74(6)24-34)52(84)62-32-14-38(72(4)22-32)50(82)60-30-12-36(70(2)20-30)48(80)58-18-28(56)10-44(78)66-42-26-76(8)46(68-42)54(86)63-33-15-39(73(5)23-33)51(83)61-31-13-37(49(81)59-29)71(3)21-31/h11-16,19-28H,9-10,17-18,55-56H2,1-8H3,(H,57,79)(H,58,80)(H,59,81)(H,60,82)(H,61,83)(H,62,84)(H,63,86)(H,64,85)(H,65,77)(H,66,78)/t27-,28-/m1/s1
Definition date:	2010-08-31
Last modified:	2011-06-04
Identifier:	(23R,52R)-23,52-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone

1P3

1P3
Name:	(3R)-1-ACETYL-3-METHYLPIPERIDINE
Formula:	C8 H15 N O
SMILES:	O=C(N1CCCC(C)C1)C
InChi:	InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1
Definition date:	2004-09-23
Last modified:	2011-06-04
Identifier:	(3R)-1-acetyl-3-methylpiperidine

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

1PG

1PG
Name:	2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL
Formula:	C11 H24 O6
SMILES:	O(CCO)CCOCCOCCOCCOC
InChi:	InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	2,5,8,11,14-pentaoxahexadecan-16-ol

1PI

1PI
Name:	(3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide
Formula:	C9 H18 N4 O
SMILES:	O=CC(N)CC1CCCN(C(=[N@H])N)C1
InChi:	InChI=1S/C9H18N4O/c10-8(6-14)4-7-2-1-3-13(5-7)9(11)12/h6-8H,1-5,10H2,(H3,11,12)/t7-,8+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide

1PL

1PL
Name:	(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid
Formula:	C15 H22 O2
SMILES:	O=C(O)C1=CC3C2(C1CCC2C)CC(C)(C)C3
InChi:	InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1
Definition date:	2007-09-27
Last modified:	2011-06-04
Identifier:	(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid

1PM

1PM
Name:	methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
Formula:	C23 H25 N7 O5
SMILES:	COC(=O)N1CCN([CH](C1)CC(=O)NCc2ccc3OCOc3c2)c4ccnc(n4)n5ccnc5
InChi:	InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)/t17-/m0/s1
Definition date:	1999-11-15
Last modified:	2011-06-04
Identifier:	methyl (3S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate

1PR

1PR
Name:	PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOXY-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL}-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER
Formula:	C15 H29 N5 O15 P2
SMILES:	NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NCNC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
InChi:	InChI=1S/C15H29N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h5-8,10-12,15,17-18,21-25H,1-4H2,(H2,16,26)(H2,27,28,29)(H2,30,31,32)/t6?,7-,8-,10+,11-,12-,15-/m1/s1
Definition date:	2003-04-10
Last modified:	2011-06-04
Identifier:	[(2R,3S)-5-[[[5-aminocarbonyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylamino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

OKD

OKD
Name:	N-({(1S)-1-CARBOXY-5-[4-(2,5,8,11,14-PENTAOXAPENTADEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]PENTYL}CARBAMOYL)-L-GLUTAMIC ACID
Formula:	C24 H41 N5 O12
SMILES:	O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCOCCOCCOC)CCC(=O)O
InChi:	InChI=1S/C24H41N5O12/c1-37-8-9-38-10-11-39-12-13-40-14-15-41-17-18-16-29(28-27-18)7-3-2-4-19(22(32)33)25-24(36)26-20(23(34)35)5-6-21(30)31/h16,19-20H,2-15,17H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H2,25,26,36)/t19-,20-/m0/s1
Definition date:	2010-05-14
Last modified:	2011-06-04
Identifier:	N-({(1S)-1-carboxy-5-[4-(2,5,8,11,14-pentaoxapentadec-1-yl)-1H-1,2,3-triazol-1-yl]pentyl}carbamoyl)-L-glutamic acid

OKH

OKH
Name:	2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid
Formula:	C28 H32 Cl N3 O3
SMILES:	O=C(O)c2ccc3nc(c1ccc(Cl)cc1)n(c3c2)C(C(=O)NC4CCCCC4)C5CCCCC5
InChi:	InChI=1S/C28H32ClN3O3/c29-21-14-11-19(12-15-21)26-31-23-16-13-20(28(34)35)17-24(23)32(26)25(18-7-3-1-4-8-18)27(33)30-22-9-5-2-6-10-22/h11-18,22,25H,1-10H2,(H,30,33)(H,34,35)/t25-/m0/s1
Definition date:	2010-09-06
Last modified:	2011-06-04
Identifier:	2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid

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