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TS1
TS1
Name:4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE
Formula:C14 H23 N4 O11 P
SMILES:O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCCOP(=O)(O)O)CC(O)C(O)C(O)CO
InChi:InChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8-,10+/m1/s1
Definition date:2004-07-01
Last modified:2011-06-04
Identifier:1-deoxy-1-{2,6,8-trioxo-7-[4-(phosphonooxy)butyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol
UKA
UKA
Name:6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
Formula:C40 H47 N11 O6
SMILES:O=C(NC2CCN(c1ncccc1)CC2)NCCNC(=O)c3nc(c4ncn(c4n3)C5OC(C(=O)NCC)C(O)C5O)NCC(c6ccccc6)c7ccccc7
InChi:InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
Definition date:2011-01-12
Last modified:2011-06-04
Identifier:6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide (non-preferred name)
X89
X89
Name:1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
Formula:C18 H14 Cl4 N2 O
SMILES:Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2Cl)Cn3ccnc3
InChi:InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1
Definition date:2010-09-29
Last modified:2011-06-04
Identifier:1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
Z59
Z59
Name:(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide
Formula:C19 H22 N2 O4 S
SMILES:O[CH]([CH](O)C(=O)N1CCC[CH]1c2ccccc2)C(=O)NCc3sccc3
InChi:InChI=1S/C19H22N2O4S/c22-16(18(24)20-12-14-8-5-11-26-14)17(23)19(25)21-10-4-9-15(21)13-6-2-1-3-7-13/h1-3,5-8,11,15-17,22-23H,4,9-10,12H2,(H,20,24)/t15-,16-,17-/m1/s1
Definition date:2009-11-15
Last modified:2011-06-04
Identifier:(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide
TSA
TSA
Name:8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID
Formula:C10 H12 O6
SMILES:O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2
InChi:InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
TSB
TSB
Name:5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE
Formula:C14 H21 N7 O8 S
SMILES:O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(O)C
InChi:InChI=1S/C14H21N7O8S/c1-5(22)7(15)13(25)20-30(26,27)28-2-6-9(23)10(24)14(29-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,9-,10-,14-/m1/s1
Definition date:2000-04-24
Last modified:2011-06-04
Identifier:5'-O-(L-threonylsulfamoyl)adenosine
TSC
TSC
Name:(1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL
Formula:C10 H12 N2 O
SMILES:OC(N)Cc2c1ccccc1nc2
InChi:InChI=1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1
Definition date:2005-08-09
Last modified:2011-06-04
Identifier:(1S)-1-amino-2-(1H-indol-3-yl)ethanol
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
TSF
TSF
Name:3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 DIFLUOROPENTANE-1-PHOSPHATE
Formula:C15 H23 F2 N4 O10 P
SMILES:FC(F)(P(=O)(O)O)CCCCN2C=1C(=O)NC(=O)NC=1N(C2=O)CC(O)C(O)C(O)CO
InChi:InChI=1S/C15H23F2N4O10P/c16-15(17,32(29,30)31)3-1-2-4-20-9-11(18-13(27)19-12(9)26)21(14(20)28)5-7(23)10(25)8(24)6-22/h7-8,10,22-25H,1-6H2,(H2,29,30,31)(H2,18,19,26,27)/t7-,8-,10+/m1/s1
Definition date:2005-12-09
Last modified:2011-06-04
Identifier:1-deoxy-1-[7-(5,5-difluoro-5-phosphonopentyl)-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl]-D-arabinitol
TSH
TSH
Name:2-(1H-INDOL-3-YL)ETHANIMINE
Formula:C10 H10 N2
SMILES:[N@H]=CCc2c1ccccc1nc2
InChi:InChI=1S/C10H10N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,6-7,11-12H,5H2/b11-6-
Definition date:2005-08-09
Last modified:2011-06-04
Identifier:(1Z)-2-(1H-indol-3-yl)ethanimine
WBT
WBT
Name:3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE
Formula:C26 H25 F N4 O2
SMILES:O=C(Nc2ccc1ccn(c1c2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5
InChi:InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)
Definition date:2004-11-05
Last modified:2011-06-04
Identifier:3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide
WBU
WBU
Name:5-AMINO-1H-PYRIMIDINE-2,4-DIONE
Formula:C4 H5 N3 O2
SMILES:O=C1C(N)=CNC(=O)N1
InChi:InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)
Definition date:2004-11-05
Last modified:2011-06-04
Identifier:5-aminopyrimidine-2,4(1H,3H)-dione
TSM
TSM
Name:2-methylpropane-2-sulfonic acid
Formula:C4 H10 O3 S
SMILES:O=S(=O)(O)C(C)(C)C
InChi:InChI=1S/C4H10O3S/c1-4(2,3)8(5,6)7/h1-3H3,(H,5,6,7)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2-methylpropane-2-sulfonic acid
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
XP4
XP4
Name:1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE
Formula:C31 H60 O8 P
SMILES:O=P([O-])(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
InChi:InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-1/t29-/m1/s1
Definition date:2004-08-02
Last modified:2011-06-04
Identifier:(2R)-2,3-bis(tetradecanoyloxy)propyl hydrogen phosphate
WTC
WTC
Name:6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C17 H18 N4 O
SMILES:O=C1NC(=Nc2c1cnn2C3CCCC3)Cc4ccccc4
InChi:InChI=1S/C17H18N4O/c22-17-14-11-18-21(13-8-4-5-9-13)16(14)19-15(20-17)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,20,22)
Definition date:2009-09-11
Last modified:2011-06-04
Identifier:6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
TSR
TSR
Name:2-(1H-INDOL-3-YL)ACETAMIDE
Formula:C10 H10 N2 O
SMILES:O=C(N)Cc2c1ccccc1nc2
InChi:InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
Definition date:2005-08-09
Last modified:2011-06-04
Identifier:2-(1H-indol-3-yl)acetamide
UKW
UKW
Name:4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide
Formula:C13 H12 N2 O4
SMILES:O=C(NC(C(=O)N=O)C(O)C)c1ccc(C#C)cc1
InChi:InChI=1S/C13H12N2O4/c1-3-9-4-6-10(7-5-9)12(17)14-11(8(2)16)13(18)15-19/h1,4-8,11,16H,2H3,(H,14,17)/t8-,11+/m1/s1
Definition date:2010-10-14
Last modified:2011-06-04
Identifier:4-ethynyl-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide
WTI
WTI
Name:4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE
Formula:C18 H15 N3 O3 S
SMILES:O=C(N)c1ccc(cc1)c4cc(c2scc3OCCOc23)cnc4N
InChi:InChI=1S/C18H15N3O3S/c19-17-13(10-1-3-11(4-2-10)18(20)22)7-12(8-21-17)16-15-14(9-25-16)23-5-6-24-15/h1-4,7-9H,5-6H2,(H2,19,21)(H2,20,22)
Definition date:2009-09-16
Last modified:2011-06-04
Identifier:4-[2-amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridin-3-yl]benzamide
XPA
XPA
Name:1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE
Formula:C23 H44 O8 P
SMILES:O=P([O-])(O)OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC
InChi:InChI=1S/C23H45O8P/c1-3-5-7-9-11-13-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/p-1/t21-/m1/s1
Definition date:2004-08-02
Last modified:2011-06-04
Identifier:(2R)-2,3-bis(decanoyloxy)propyl hydrogen phosphate
TT
TT
Name:[(1R,3R,4S,9R,10S,12R,15AS,15BR,18BR,18CS)-10-HYDROXY-15A,15B-DIMETHYL-13,15,16,18-TETRAOXOHEXADECAHYDRO-8H-9,12-EPOXY-1,4-METHANO-2,5,7-TRIOXA-12A,14,17,18A-TETRAAZACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-3-YL]METHYL DIHYDROGEN PHOSPHATE
Formula:C21 H29 N4 O13 P
SMILES:O=C2NC(=O)C6(C)C1(C(=O)NC(=O)N3C1C6N2C5OC(COP(=O)(O)O)C(OCOCC4OC3CC4O)C5)C
InChi:InChI=1S/C21H29N4O13P/c1-20-14-15-21(20,2)17(28)23-19(30)25(15)13-4-9(11(38-13)6-36-39(31,32)33)35-7-34-5-10-8(26)3-12(37-10)24(14)18(29)22-16(20)27/h8-15,26H,3-7H2,1-2H3,(H,22,27,29)(H,23,28,30)(H2,31,32,33)/t8-,9-,10+,11+,12+,13+,14+,15-,20-,21+/m0/s1
Definition date:2006-11-23
Last modified:2011-06-04
Identifier:[(1R,3R,4S,9R,10S,12R,15aS,15bR,18bR,18cS)-10-hydroxy-15a,15b-dimethyl-13,15,16,18-tetraoxohexadecahydro-8H-9,12-epoxy-1,4-methano-2,5,7-trioxa-12a,14,17,18a-tetraazacyclohexadeca[1,2,3,4-def]biphenylen-3-yl]methyl dihydrogen phosphate
TT1
TT1
Name:4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole
Formula:C20 H16 Cl N3 S2
SMILES:Clc1ccccc1CSc3nnc(c2sccc2)n3Cc4ccccc4
InChi:InChI=1S/C20H16ClN3S2/c21-17-10-5-4-9-16(17)14-26-20-23-22-19(18-11-6-12-25-18)24(20)13-15-7-2-1-3-8-15/h1-12H,13-14H2
Definition date:2007-12-18
Last modified:2011-06-04
Identifier:4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole
TT2
TT2
Name:(1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:C35 H52 O3
SMILES:OC6/C(=C)C(O)CC(=CC=C2C1CCC(C1(C)CCC2)C(/C=C/CC(O)C35CC4CC(CC(C3)C4)C5)C)C6
InChi:InChI=1S/C35H52O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h4,6,9-10,22,25-27,29-33,36-38H,2,5,7-8,11-21H2,1,3H3/b6-4+,28-10+/t22-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35-/m0/s1
Definition date:2008-05-13
Last modified:2011-06-04
Identifier:(1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
0IN
0IN
Name:7-(pyridin-3-ylmethyl)quinolin-8-ol
Formula:C15 H12 N2 O
SMILES:Oc1c(ccc2cccnc12)Cc3cccnc3
InChi:InChI=1S/C15H12N2O/c18-15-13(9-11-3-1-7-16-10-11)6-5-12-4-2-8-17-14(12)15/h1-8,10,18H,9H2
Definition date:2009-09-11
Last modified:2011-06-04
Identifier:7-(pyridin-3-ylmethyl)quinolin-8-ol
Z74
Z74
Name:N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formula:C34 H42 F2 N4 O5 S
SMILES:O=S(=O)(c1ccccc1)N2CC(NCC2)C(O)C(NC(=O)c3cc(cc(C(=O)N(CCC)CCC)c3)C)Cc4cc(F)cc(F)c4
InChi:InChI=1S/C34H42F2N4O5S/c1-4-12-39(13-5-2)34(43)26-16-23(3)15-25(20-26)33(42)38-30(19-24-17-27(35)21-28(36)18-24)32(41)31-22-40(14-11-37-31)46(44,45)29-9-7-6-8-10-29/h6-10,15-18,20-21,30-32,37,41H,4-5,11-14,19,22H2,1-3H3,(H,38,42)/t30-,31+,32-/m0/s1
Definition date:2010-02-26
Last modified:2011-06-04
Identifier:N'-{(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]propan-2-yl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

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