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KLN

KLN
Name:	1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE
Formula:	C26 H28 Cl2 N4 O4
SMILES:	O=C(N5CCN(c4ccc(OCC1OC(OC1)(c2ccc(Cl)cc2Cl)Cn3cncc3)cc4)CC5)C
InChi:	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
Definition date:	2007-05-15
Last modified:	2011-06-04
Identifier:	1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine

TK1

TK1
Name:	1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-benzimidazol-6-yl}methyl)pyrrolidine-2,5-dione
Formula:	C24 H20 N4 O5 S
SMILES:	O=S(=O)(c5ccc(Oc3c(cc1c(nc(n1)c2ncccc2)c3)CN4C(=O)CCC4=O)cc5)C
InChi:	InChI=1S/C24H20N4O5S/c1-34(31,32)17-7-5-16(6-8-17)33-21-13-20-19(26-24(27-20)18-4-2-3-11-25-18)12-15(21)14-28-22(29)9-10-23(28)30/h2-8,11-13H,9-10,14H2,1H3,(H,26,27)
Definition date:	2009-04-21
Last modified:	2011-06-04
Identifier:	1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-benzimidazol-6-yl}methyl)pyrrolidine-2,5-dione

TYM

TYM
Name:	TRYPTOPHANYL-5'AMP
Formula:	C21 H24 N7 O8 P
SMILES:	O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc5c4ccccc4nc5
InChi:	InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1
Definition date:	2001-03-08
Last modified:	2011-06-04
Identifier:	5'-O-[(R)-{[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine

CH
Name:	N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
Formula:	C9 H15 N3 O8 P
SMILES:	O=C1NC(N)=CC=[N+]1C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H4,10,11,15,16,17,18)/p+1/t4-,6-,7-,8-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	5'-cytidylic acid

RIE

RIE
Name:	(3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid
Formula:	C29 H36 F N3 O5
SMILES:	O=C(O)CC(O)CC(O)CCc2c(c(nn2c1ccc(F)cc1)C(=O)N(C(c3ccccc3)C)C)C(C)C
InChi:	InChI=1S/C29H36FN3O5/c1-18(2)27-25(15-14-23(34)16-24(35)17-26(36)37)33(22-12-10-21(30)11-13-22)31-28(27)29(38)32(4)19(3)20-8-6-5-7-9-20/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/t19-,23-,24-/m1/s1
Definition date:	2007-11-28
Last modified:	2011-06-04
Identifier:	(3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid

QQ7

QQ7
Name:	cucurbit[7]uril
Formula:	C42 H42 N28 O14
SMILES:	O=C1[N]2C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N](C[N]%18C%19C%20[N](C[N]1C%21C2N%22CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%21C%22=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O
InChi:	InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+
Definition date:	2010-02-01
Last modified:	2011-06-04

MMD

MMD
Name:	5-(7-Methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
Formula:	C15 H19 N7 O3 S
SMILES:	O=S(=O)(N3c2nc(nc(c1cnc(nc1)N)c2CC3)N4CCOCC4)C
InChi:	InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)
Definition date:	2010-10-29
Last modified:	2011-06-04
Identifier:	5-[7-(methylsulfonyl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

N1H

N1H
Name:	{5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID
Formula:	C21 H16 N4 O5
SMILES:	[O-][N+](=O)c1cccc(c1)c4cc(cc(c3cc2nc(ccc2n3)N)c4O)CC(=O)O
InChi:	InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)
Definition date:	2005-12-19
Last modified:	2011-06-04
Identifier:	[5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitrobiphenyl-3-yl]acetic acid

PIR

PIR
Name:	2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL
Formula:	C11 H16 N2 O3
SMILES:	OC2C(c1ccc(N)cc1)NC(CO)C2O
InChi:	InChI=1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(2S,3S,4R,5R)-2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

CH1

CH1
Name:	3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
Formula:	C9 H16 N3 O13 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2
InChi:	InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-6(13)3-5(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
Definition date:	2002-10-24
Last modified:	2011-06-04
Identifier:	3'-deoxycytidine 5'-(tetrahydrogen triphosphate)

BA1

BA1
Name:	BALANOL
Formula:	C28 H26 N2 O10
SMILES:	O=C(O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3
InChi:	InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	2-{[2,6-dihydroxy-4-({[(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid

MMG

MMG
Name:	4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
Formula:	C20 H14 N2 O2
SMILES:	O=C(O)c4ccc(c2c1cc(cnc1nc2)c3ccccc3)cc4
InChi:	InChI=1S/C20H14N2O2/c23-20(24)15-8-6-14(7-9-15)18-12-22-19-17(18)10-16(11-21-19)13-4-2-1-3-5-13/h1-12H,(H,21,22)(H,23,24)
Definition date:	2009-05-14
Last modified:	2011-06-04
Identifier:	4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

BA2

BA2
Name:	5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO)BUTYL]AMINO}ADENOSINE
Formula:	C26 H42 N10 O5 S
SMILES:	O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCNc3nc5c(ncnc5n3C4OC(CNCC)C(O)C4O)N
InChi:	InChI=1S/C26H42N10O5S/c1-2-28-11-15-20(38)21(39)24(41-15)36-23-19(22(27)31-13-32-23)34-25(36)30-10-6-5-9-29-17(37)8-4-3-7-16-18-14(12-42-16)33-26(40)35-18/h13-16,18,20-21,24,28,38-39H,2-12H2,1H3,(H,29,37)(H,30,34)(H2,27,31,32)(H2,33,35,40)/t14-,15+,16-,18-,20+,21+,24+/m0/s1
Definition date:	2007-02-07
Last modified:	2011-06-04
Identifier:	5'-deoxy-5'-(ethylamino)-8-{[4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)butyl]amino}adenosine

BA3

BA3
Name:	BIS(ADENOSINE)-5'-TRIPHOSPHATE
Formula:	C20 H27 N10 O16 P3
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:	InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Definition date:	2003-12-04
Last modified:	2011-06-04
Identifier:	[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate

PIW

PIW
Name:	1-phenyl-1H-imidazole
Formula:	C9 H8 N2
SMILES:	n2ccn(c1ccccc1)c2
InChi:	InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H
Definition date:	2010-06-08
Last modified:	2011-06-04
Identifier:	1-phenyl-1H-imidazole

K5E

K5E
Name:	(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione
Formula:	C14 H16 N2 O2 S
SMILES:	S=C3NC1=C(C(O)CCC1)C(c2cccc(O)c2)N3
InChi:	InChI=1S/C14H16N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,11,13,17-18H,2,5-6H2,(H2,15,16,19)/t11-,13+/m1/s1
Definition date:	2009-10-08
Last modified:	2011-06-04
Identifier:	(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione

L11

L11
Name:	N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO-
Formula:	C23 H25 Cl F N3 O3
SMILES:	Clc1ccc(cc1COc2cccnc2)NC(=O)C4=CC(F)CC(N3CCOCC3)C4
InChi:	InChI=1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1
Definition date:	2004-09-16
Last modified:	2011-06-04
Identifier:	(3R,5S)-N-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}-3-fluoro-5-morpholin-4-ylcyclohex-1-ene-1-carboxamide

PIY

PIY
Name:	2-phenyl-1H-imidazole
Formula:	C9 H8 N2
SMILES:	n1ccnc1c2ccccc2
InChi:	InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)
Definition date:	2010-06-08
Last modified:	2011-06-04
Identifier:	2-phenyl-1H-imidazole

N1T

N1T
Name:	1'-DEAZO-THIAMIN DIPHOSPHATE
Formula:	C13 H19 N3 O7 P2 S
SMILES:	Cc1ccc(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1
InChi:	InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	[2-[3-[(2-amino-6-methyl-pyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate

NTM

NTM
Name:	QUINOLINIC ACID
Formula:	C7 H5 N O4
SMILES:	O=C(O)c1ncccc1C(=O)O
InChi:	InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	pyridine-2,3-dicarboxylic acid

CHB

CHB
Name:	3-CHLORO-4-HYDROXYBENZOIC ACID
Formula:	C7 H5 Cl O3
SMILES:	Clc1cc(C(=O)O)ccc1O
InChi:	InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	3-chloro-4-hydroxybenzoic acid

BAB

BAB
Name:	BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE
Formula:	C17 H19 N8
SMILES:	n2c1ccc(cc1nc2Cc4[nH+]c3ccc(C(=[NH2+])N)cc3n4)C(=[NH2+])N
InChi:	InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+3
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	6-[amino(iminio)methyl]-2-({6-[amino(iminio)methyl]-1H-benzimidazol-2-yl}methyl)-1H-benzimidazol-3-ium

TZ1

TZ1
Name:	N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide
Formula:	C16 H9 Cl N4 O S3
SMILES:	Clc4ccc3c(Sc1nnc(s1)NC(=O)c2sccc2)ccnc3c4
InChi:	InChI=1S/C16H9ClN4OS3/c17-9-3-4-10-11(8-9)18-6-5-12(10)24-16-21-20-15(25-16)19-14(22)13-2-1-7-23-13/h1-8H,(H,19,20,22)
Definition date:	2010-07-16
Last modified:	2011-06-04
Identifier:	N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide

L1A

L1A
Name:	N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE
Formula:	C33 H50 N6 O7 S2
SMILES:	O=S(=O)(N1CCOCC1)NC(C(=O)NC(C(=O)NC(CC2CC=CCC2)C(O)C(O)CC(C)C)Cc3nc(sc3)N)Cc4ccccc4
InChi:	InChI=1S/C33H50N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h3-5,7-8,11-12,21-23,26-30,38,40-41H,6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t23-,26+,27-,28-,29-,30+/m0/s1
Definition date:	2006-02-27
Last modified:	2011-06-04
Identifier:	N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl}-L-alaninamide

MMT

MMT
Name:	5'-O-(DIMETHYLAMINO)-THYMIDINE
Formula:	C12 H19 N3 O5
SMILES:	O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CON(C)C
InChi:	InChI=1S/C12H19N3O5/c1-7-5-15(12(18)13-11(7)17)10-4-8(16)9(20-10)6-19-14(2)3/h5,8-10,16H,4,6H2,1-3H3,(H,13,17,18)/t8-,9+,10+/m0/s1
Definition date:	1999-09-02
Last modified:	2011-06-04
Identifier:	5'-O-(dimethylamino)thymidine

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