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GEL
GEL
Name:1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
Formula:C20 H45 N O8 P2
SMILES:O=P(OCC(OP(=O)(O)CCCCCCC)COCCCCCCCC)(OCCN)O
InChi:InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(1R)-2-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octyloxy)methyl]ethyl hydrogen (S)-heptylphosphonate
T30
T30
Name:3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
Formula:C21 H19 F4 N3 O
SMILES:Fc1ccc(cc1)C4(c3nnc(c2ccc(OC(F)(F)F)cc2)n3C(C)C)CC4
InChi:InChI=1S/C21H19F4N3O/c1-13(2)28-18(14-3-9-17(10-4-14)29-21(23,24)25)26-27-19(28)20(11-12-20)15-5-7-16(22)8-6-15/h3-10,13H,11-12H2,1-2H3
Definition date:2008-05-28
Last modified:2011-06-04
Identifier:3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
T33
T33
Name:3,3'-DEIODO-THYROXINE
Formula:C15 H13 I2 N O4
SMILES:O=C(O)C(N)Cc2ccc(Oc1cc(I)c(O)cc1)c(I)c2
InChi:InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine
T3A
T3A
Name:N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC ACID
Formula:C7 H17 N O6 S
SMILES:O=S(=O)(O)CCCNC(CO)(CO)CO
InChi:InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)
Definition date:2005-05-11
Last modified:2011-06-04
Identifier:3-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}propane-1-sulfonic acid
GF1
GF1
Name:(2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid
Formula:C12 H15 N O4
SMILES:O=C(O)C(N2C(=O)C3C1CCC(C1)C3C2=O)C
InChi:InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1
Definition date:2009-02-11
Last modified:2011-06-04
Identifier:(2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid
T42
T42
Name:MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID
Formula:C30 H39 B N4 O7
SMILES:O=C(NC(B(O)O)CCCOC)c1cccn1C(=O)C(NC(O)N2CCOCC2)C(c3ccccc3)c4ccccc4
InChi:InChI=1S/C30H39BN4O7/c1-41-19-9-15-25(31(39)40)32-28(36)24-14-8-16-35(24)29(37)27(33-30(38)34-17-20-42-21-18-34)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25-27,30,33,38-40H,9,15,17-21H2,1H3,(H,32,36)/t25-,27+,30-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:[(1R)-1-{[(1-{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-4-methoxybutyl]boronic acid
GG3
GG3
Name:{1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DIYL}BIS(PHOSPHONIC ACID)
Formula:C14 H25 N O7 P2
SMILES:O=P(O)(O)C(O)(P(=O)(O)O)CCN(C)CCCCc1ccccc1
InChi:InChI=1S/C14H25NO7P2/c1-15(11-6-5-9-13-7-3-2-4-8-13)12-10-14(16,23(17,18)19)24(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)
Definition date:2007-04-13
Last modified:2011-06-04
Identifier:{1-hydroxy-3-[methyl(4-phenylbutyl)amino]propane-1,1-diyl}bis(phosphonic acid)
GG9
GG9
Name:(3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID
Formula:C10 H14 F2 O14 P2
SMILES:FC(F)C(OP(=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)C(=O)O
InChi:InChI=1S/C10H14F2O14P2/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/t4-,5-,6+,10+/m1/s1
Definition date:2007-05-03
Last modified:2011-06-04
Identifier:(3R,4S,5R)-5-[(1R)-1-carboxy-2,2-difluoro-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
GGA
GGA
Name:D-GAMMA-GLUTAMYL-N-{[(R)-{4-[(4-AMINOBUTYL)AMINO]BUTYL}(PHOSPHONOOXY)PHOSPHORYL]METHYL}-D-ALANINAMIDE
Formula:C17 H37 N5 O9 P2
SMILES:O=P(OP(=O)(O)O)(CNC(=O)C(NC(=O)CCC(C(=O)O)N)C)CCCCNCCCCN
InChi:InChI=1S/C17H37N5O9P2/c1-13(22-15(23)7-6-14(19)17(25)26)16(24)21-12-32(27,31-33(28,29)30)11-5-4-10-20-9-3-2-8-18/h13-14,20H,2-12,18-19H2,1H3,(H,21,24)(H,22,23)(H,25,26)(H2,28,29,30)/t13-,14-,32-/m1/s1
Definition date:2006-10-13
Last modified:2011-06-04
Identifier:D-gamma-glutamyl-N-{[(R)-{4-[(4-aminobutyl)amino]butyl}(phosphonooxy)phosphoryl]methyl}-D-alaninamide
GGC
GGC
Name:1-MENAPHTHYL GLUTATHIONE CONJUGATE
Formula:C21 H25 N3 O6 S
SMILES:O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCc2cccc1ccccc12
InChi:InChI=1S/C21H25N3O6S/c22-16(21(29)30)8-9-18(25)24-17(20(28)23-10-19(26)27)12-31-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16-17H,8-12,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t16-,17-/m0/s1
Definition date:2001-03-28
Last modified:2011-06-04
Identifier:L-gamma-glutamyl-S-(naphthalen-1-ylmethyl)-L-cysteinylglycine
C28
C28
Name:N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE
Formula:C19 H26 F4 N4 O4 S
SMILES:O=S(=O)(N1CCOCC1)CC(C(=O)NC2(CN)CC2)NC(c3ccc(F)cc3)C(F)(F)F
InChi:InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1
Definition date:2006-02-03
Last modified:2011-06-04
Identifier:N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide
C35
C35
Name:N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-YL]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUCYL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE
Formula:C37 H51 Cl F N11 O5
SMILES:Fc1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)c2nc(n(n2)c3ccc(Cl)cc3)C)CCC/N=C(N)N)CC(C)C)C(C)CC
InChi:InChI=1S/C37H51ClFN11O5/c1-6-21(4)30(35(54)46-28(31(40)51)19-23-9-13-25(39)14-10-23)48-34(53)29(18-20(2)3)47-33(52)27(8-7-17-43-37(41)42)45-36(55)32-44-22(5)50(49-32)26-15-11-24(38)12-16-26/h9-16,20-21,27-30H,6-8,17-19H2,1-5H3,(H2,40,51)(H,45,55)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,43)/t21-,27-,28-,29-,30-/m0/s1
Definition date:2007-05-31
Last modified:2011-06-04
Identifier:N~2~-{[1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl}-N~5~-(diaminomethylidene)-L-ornithyl-L-leucyl-L-isoleucyl-4-fluoro-L-phenylalaninamide
C39
C39
Name:N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
Formula:C27 H47 N3 O5
SMILES:O=C(NCCCC)C(C)CC(O)C(N)CC(C(C)C)CNC(=O)c1ccccc1OCCCOC
InChi:InChI=1S/C27H47N3O5/c1-6-7-13-29-26(32)20(4)16-24(31)23(28)17-21(19(2)3)18-30-27(33)22-11-8-9-12-25(22)35-15-10-14-34-5/h8-9,11-12,19-21,23-24,31H,6-7,10,13-18,28H2,1-5H3,(H,29,32)(H,30,33)/t20-,21-,23+,24+/m1/s1
Definition date:2007-05-21
Last modified:2011-06-04
Identifier:N-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-2-(1-methylethyl)-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
C3Q
C3Q
Name:N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide
Formula:C33 H49 N3 O3 S
SMILES:O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCNC(=O)CCC35CC4CC(CC(C3)C4)C5
InChi:InChI=1S/C33H49N3O3S/c1-36(2)30-13-9-12-29-28(30)11-10-14-31(29)40(38,39)35-18-8-6-4-3-5-7-17-34-32(37)15-16-33-22-25-19-26(23-33)21-27(20-25)24-33/h9-14,25-27,35H,3-8,15-24H2,1-2H3,(H,34,37)/t25-,26+,27-,33+
Definition date:2010-10-12
Last modified:2011-06-04
Identifier:N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide
C3Y
C3Y
Name:S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE
Formula:C5 H12 N2 O4 S
SMILES:O=C(O)C(N)CSC(O)(NO)C
InChi:InChI=1S/C5H12N2O4S/c1-5(10,7-11)12-2-3(6)4(8)9/h3,7,10-11H,2,6H2,1H3,(H,8,9)/t3-,5-/m0/s1
Definition date:2007-04-02
Last modified:2011-06-04
Identifier:S-[(1S)-1-hydroxy-1-(hydroxyamino)ethyl]-L-cysteine
C41
C41
Name:ALISKIREN
Formula:C30 H53 N3 O6
SMILES:O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CC(C(C)C)Cc1cc(OCCCOC)c(OC)cc1
InChi:InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
Definition date:2007-05-21
Last modified:2011-06-04
Identifier:(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(1-methylethyl)nonanamide
C48
C48
Name:N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE
Formula:C22 H26 N4 O4
SMILES:O=C(N(C)C)C(NC(=O)C(=O)CC(=O)NCCc1ncccc1)Cc2ccccc2
InChi:InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1
Definition date:1999-08-30
Last modified:2011-06-04
Identifier:N~1~-[(1S)-1-benzyl-2-(dimethylamino)-2-oxoethyl]-2-oxo-N~4~-(2-pyridin-2-ylethyl)butanediamide
C5C
C5C
Name:S-CYCLOPENTYL THIOCYSTEINE
Formula:C8 H15 N O2 S2
SMILES:O=C(O)C(N)CSSC1CCCC1
InChi:InChI=1S/C8H15NO2S2/c9-7(8(10)11)5-12-13-6-3-1-2-4-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:3-(cyclopentyldisulfanyl)-L-alanine
C6C
C6C
Name:S-CYCLOHEXYL THIOCYSTEINE
Formula:C9 H17 N O2 S2
SMILES:O=C(O)C(N)CSSC1CCCCC1
InChi:InChI=1S/C9H17NO2S2/c10-8(9(11)12)6-13-14-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:3-(cyclohexyldisulfanyl)-L-alanine
C71
C71
Name:N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE
Formula:C23 H36 N4 O5 S2
SMILES:O=S3(=O)CCC(NC(=O)C(N/C(=N/S(=O)(=O)c1ccccc1)C)CC2(C)CCCC2)(CC3)CN
InChi:InChI=1S/C23H36N4O5S2/c1-18(27-34(31,32)19-8-4-3-5-9-19)25-20(16-22(2)10-6-7-11-22)21(28)26-23(17-24)12-14-33(29,30)15-13-23/h3-5,8-9,20H,6-7,10-17,24H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
Definition date:2006-02-03
Last modified:2011-06-04
Identifier:N-[4-(aminomethyl)-1,1-dioxidotetrahydro-2H-thiopyran-4-yl]-3-(1-methylcyclopentyl)-N~2~-[(1E)-N-(phenylsulfonyl)ethanimidoyl]-L-alaninamide
C78
C78
Name:[1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC ACID 3-AMINOBENZYLESTER
Formula:C31 H42 N5 O9 P
SMILES:O=C(NC1C(C(=O)N)CCCC1)C4(NC(=O)C(NC(=O)OCc2cccc(N)c2)Cc3ccc(OP(=O)(O)O)cc3)CCCCC4
InChi:InChI=1S/C31H42N5O9P/c32-22-8-6-7-21(17-22)19-44-30(40)35-26(18-20-11-13-23(14-12-20)45-46(41,42)43)28(38)36-31(15-4-1-5-16-31)29(39)34-25-10-3-2-9-24(25)27(33)37/h6-8,11-14,17,24-26H,1-5,9-10,15-16,18-19,32H2,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)(H2,41,42,43)/t24-,25+,26-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:Nalpha-{[(3-aminobenzyl)oxy]carbonyl}-N-(1-{[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl}cyclohexyl)-O-phosphono-L-tyrosinamide
TA1
TA1
Name:TAXOL
Formula:C47 H51 N O14
SMILES:O=C(c1ccccc1)NC(c2ccccc2)C(O)C(=O)OC5C(=C4C(OC(=O)C)C(=O)C7(C(C(OC(=O)c3ccccc3)C(O)(C4(C)C)C5)C6(OC(=O)C)C(OC6)CC7O)C)C
InChi:InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
Definition date:2001-07-05
Last modified:2011-06-04
Identifier:(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
TB0
TB0
Name:tert-butyl isocyanide
Formula:C5 H9 N
SMILES:2-isocyano-2-methylpropane
InChi:InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3
Definition date:2008-07-14
Last modified:2011-06-04
Identifier:tert-butyl isocyanide
TC4
TC4
Name:BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL ESTER GROUP
Formula:C17 H35 N2 O6 P
SMILES:O=P(OCC(OC(=O)NCCCC)COC(=O)NCCCC)CCCC
InChi:InChI=1S/C17H35N2O6P/c1-4-7-10-18-16(20)23-13-15(14-24-26(22)12-9-6-3)25-17(21)19-11-8-5-2/h15,26H,4-14H2,1-3H3,(H,18,20)(H,19,21)/t15-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2R)-2,3-bis[(butylcarbamoyl)oxy]propyl (S)-butylphosphinate
CA1
CA1
Name:ETHYL PROPIONATE
Formula:C5 H10 O2
SMILES:O=C(OCC)CC
InChi:InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
Definition date:2005-09-14
Last modified:2011-06-04
Identifier:ethyl propanoate

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