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4BB
4BB
Name:4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
Formula:C18 H18 Br2 N2 O3
SMILES:Brc1cc(c(O)c(Br)c1O)C=NNC(=O)c2ccc(cc2)C(C)(C)C
InChi:InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+
Definition date:2008-07-16
Last modified:2011-06-04
Identifier:4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
4BC
4BC
Name:4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID
Formula:C19 H16 N2 O6
SMILES:O=C(O)c4nnc(c1cc(c(O)cc1O)CC)c4c2ccc3OCOc3c2
InChi:InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)
Definition date:2005-02-01
Last modified:2011-06-04
Identifier:4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
4BD
4BD
Name:5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]thymidine
Formula:C11 H17 F2 N2 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
InChi:InChI=1S/C11H17F2N2O13P3/c1-5-3-15(10(18)14-9(5)17)8-2-6(16)7(27-8)4-26-29(19,20)11(12,13)30(21,22)28-31(23,24)25/h3,6-8,16H,2,4H2,1H3,(H,19,20)(H,21,22)(H,14,17,18)(H2,23,24,25)/t6-,7+,8+/m0/s1
Definition date:2009-03-20
Last modified:2011-06-04
Identifier:5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]thymidine
4BE
4BE
Name:4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
Formula:C14 H9 Br3 N2 O3
SMILES:Brc1cc(c(O)c(Br)c1O)C=NNC(=O)c2ccc(Br)cc2
InChi:InChI=1S/C14H9Br3N2O3/c15-9-3-1-7(2-4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+
Definition date:2008-07-16
Last modified:2011-06-04
Identifier:4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
4BM
4BM
Name:N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
Formula:C16 H14 F3 I N2 O4
SMILES:O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F
InChi:InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
Definition date:2008-10-13
Last modified:2011-06-04
Identifier:N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
4BO
4BO
Name:(3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid
Formula:C17 H18 N2 O4
SMILES:O=C(O)CC(N)C(=O)Nc2ccc(OCc1ccccc1)cc2
InChi:InChI=1S/C17H18N2O4/c18-15(10-16(20)21)17(22)19-13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)/t15-/m0/s1
Definition date:2008-03-18
Last modified:2011-06-04
Identifier:N-[4-(benzyloxy)phenyl]-L-alpha-asparagine
RMP
RMP
Name:2'-DEOXY-ADENOSINE-5'-RP-MONOMETHYLPHOSPHONATE
Formula:C11 H16 N5 O5 P
SMILES:O=P(O)(OCC3OC(n2cnc1c(ncnc12)N)CC3O)C
InChi:InChI=1S/C11H16N5O5P/c1-22(18,19)20-3-7-6(17)2-8(21-7)16-5-15-9-10(12)13-4-14-11(9)16/h4-8,17H,2-3H2,1H3,(H,18,19)(H2,12,13,14)/t6-,7+,8+/m0/s1
Definition date:2001-10-09
Last modified:2011-06-04
Identifier:2'-deoxy-5'-O-[(S)-hydroxy(methyl)phosphoryl]adenosine
4BS
4BS
Name:4-amino-N-[4-(benzyloxy)phenyl]butanamide
Formula:C17 H20 N2 O2
SMILES:O=C(Nc2ccc(OCc1ccccc1)cc2)CCCN
InChi:InChI=1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)
Definition date:2008-03-17
Last modified:2011-06-04
Identifier:4-amino-N-[4-(benzyloxy)phenyl]butanamide
4BU
4BU
Name:(2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid
Formula:C19 H22 N2 O5
SMILES:O=C(O)C(N)CCC(=O)Nc2ccc(OCC(O)c1ccccc1)cc2
InChi:InChI=1S/C19H22N2O5/c20-16(19(24)25)10-11-18(23)21-14-6-8-15(9-7-14)26-12-17(22)13-4-2-1-3-5-13/h1-9,16-17,22H,10-12,20H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1
Definition date:2008-03-17
Last modified:2011-06-04
Identifier:N-{4-[(2S)-2-hydroxy-2-phenylethoxy]phenyl}-L-glutamine
4BX
4BX
Name:3-(1H-benzimidazol-2-yl)propanoic acid
Formula:C10 H10 N2 O2
SMILES:O=C(O)CCc2nc1ccccc1n2
InChi:InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
Definition date:2009-10-22
Last modified:2011-06-04
Identifier:3-(1H-benzimidazol-2-yl)propanoic acid
4CA
4CA
Name:4-HYDROXYBENZYL COENZYME A
Formula:C28 H42 N7 O17 P3 S
SMILES:O=C(NCCSCc1ccc(O)cc1)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
InChi:InChI=1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21-,22-,23+,27-/m1/s1
Definition date:2002-05-13
Last modified:2011-06-04
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
RN8
RN8
Name:3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)
Formula:C22 H16 N2 O4 S2
SMILES:N#Cc1c(c(sc1CC)C(=O)O)c3ccc(c2c(C#N)c(sc2C(=O)O)CC)cc3
InChi:InChI=1S/C22H16N2O4S2/c1-3-15-13(9-23)17(19(29-15)21(25)26)11-5-7-12(8-6-11)18-14(10-24)16(4-2)30-20(18)22(27)28/h5-8H,3-4H2,1-2H3,(H,25,26)(H,27,28)
Definition date:2011-04-26
Last modified:2011-06-04
Identifier:3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)
4CD
4CD
Name:4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
Formula:C18 H18 Cl N O3
SMILES:O=C(c1cc(Cl)c(O)cc1O)N3C(c2c(cccc2)C)CCC3
InChi:InChI=1S/C18H18ClNO3/c1-11-5-2-3-6-12(11)15-7-4-8-20(15)18(23)13-9-14(19)17(22)10-16(13)21/h2-3,5-6,9-10,15,21-22H,4,7-8H2,1H3/t15-/m1/s1
Definition date:2009-10-22
Last modified:2011-06-04
Identifier:(5-chloro-2,4-dihydroxyphenyl)[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
2DC
2DC
Name:(3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol
Formula:C27 H46 O3
SMILES:OC(CCC(C)C)C(O)(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
InChi:InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
Definition date:2010-06-01
Last modified:2011-06-04
Identifier:(3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol
2DE
2DE
Name:(2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
Formula:C14 H26 O7 P2
SMILES:O=P(O)(O)OP(=O)(OC/C=C/CCC=C(/C)CCC=C(/C)C)O
InChi:InChI=1S/C14H26O7P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-20-23(18,19)21-22(15,16)17/h5,7,9-10H,4,6,8,11-12H2,1-3H3,(H,18,19)(H2,15,16,17)/b7-5+,14-10+
Definition date:2010-10-29
Last modified:2011-06-04
Identifier:(2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
2DF
2DF
Name:N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE) FORMAMIDE
Formula:C6 H12 N O7 P
SMILES:O=CNC1OC(C(O)C1)COP(=O)(O)O
InChi:InChI=1S/C6H12NO7P/c8-3-7-6-1-4(9)5(14-6)2-13-15(10,11)12/h3-6,9H,1-2H2,(H,7,8)(H2,10,11,12)/t4-,5+,6+/m0/s1
Definition date:2003-03-24
Last modified:2011-06-04
Identifier:2-deoxy-N-formyl-5-O-phosphono-beta-D-erythro-pentofuranosylamine
2DL
2DL
Name:2-METHYL-4-DIETHYLAMIDE-PHENOL
Formula:C12 H17 N O3
SMILES:O=C(c1cc(OC)c(O)cc1)N(CC)CC
InChi:InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3
Definition date:2010-05-04
Last modified:2011-06-04
Identifier:N,N-diethyl-4-hydroxy-3-methoxybenzamide
2DM
2DM
Name:2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN PHOSPHATE
Formula:C20 H19 O6 P
SMILES:O=P(O)(O)OCC(O)COCc4ccc2ccc1cccc3c1c2c4cc3
InChi:InChI=1S/C20H19O6P/c21-17(12-26-27(22,23)24)11-25-10-16-7-6-15-5-4-13-2-1-3-14-8-9-18(16)20(15)19(13)14/h1-9,17,21H,10-12H2,(H2,22,23,24)/t17-/m0/s1
Definition date:2004-02-09
Last modified:2011-06-04
Identifier:(2S)-2-hydroxy-3-(pyren-1-ylmethoxy)propyl dihydrogen phosphate
RNN
RNN
Name:N,N'-(benzene-1,4-diyldiethane-2,1-diyl)dipropane-2-sulfonamide
Formula:C16 H28 N2 O4 S2
SMILES:O=S(=O)(NCCc1ccc(cc1)CCNS(=O)(=O)C(C)C)C(C)C
InChi:InChI=1S/C16H28N2O4S2/c1-13(2)23(19,20)17-11-9-15-5-7-16(8-6-15)10-12-18-24(21,22)14(3)4/h5-8,13-14,17-18H,9-12H2,1-4H3
Definition date:2011-04-26
Last modified:2011-06-04
Identifier:N,N'-(benzene-1,4-diyldiethane-2,1-diyl)dipropane-2-sulfonamide
2DP
2DP
Name:3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-DI[2,6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL
Formula:C47 H98 O11 P2
SMILES:O=P(O)(OC)OCC(O)COP(=O)(O)OCC(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChi:InChI=1S/C47H98O11P2/c1-38(2)18-12-20-40(5)22-14-24-42(7)26-16-28-44(9)30-32-54-36-47(37-58-60(51,52)57-35-46(48)34-56-59(49,50)53-11)55-33-31-45(10)29-17-27-43(8)25-15-23-41(6)21-13-19-39(3)4/h38-48H,12-37H2,1-11H3,(H,49,50)(H,51,52)/t40?,41-,42?,43+,44-,45-,46-,47+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2S,5R,8R,13S,17S,21R)-2,5-dihydroxy-13,17,21,25-tetramethyl-5-oxido-8-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-4,6,10-trioxa-5-phosphahexacos-1-yl methyl hydrogen (S)-phosphate (non-preferred name)
RNP
RNP
Name:(1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPHTHYLOXY)PROPAN-2-OL
Formula:C16 H19 N O2
SMILES:N(=CC(O)COc2cccc1ccccc12)C(C)C
InChi:InChI=1S/C16H19NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-10,12,14,18H,11H2,1-2H3/b17-10-/t14-/m1/s1
Definition date:2002-10-03
Last modified:2011-06-04
Identifier:(1Z,2R)-1-[(1-methylethyl)imino]-3-(naphthalen-1-yloxy)propan-2-ol
2DS
2DS
Name:N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serine
Formula:C20 H20 N2 O11
SMILES:O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2O)CO
InChi:InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12+/m1/s1
Definition date:2009-07-23
Last modified:2011-06-04
Identifier:N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serine
2E1
2E1
Name:5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE
Formula:C16 H20 Cl N5 O3
SMILES:Clc1cc(c(O)cc1O)c2c(c(nn2)C(=O)NCC)N3CCNCC3
InChi:InChI=1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)
Definition date:2006-01-18
Last modified:2011-06-04
Identifier:5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-piperazin-1-yl-1H-pyrazole-3-carboxamide
RO1
RO1
Name:(3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE
Formula:C37 H53 N5 O7 S
SMILES:O=S(=O)(C)C(C)(C)C(NC(=O)COc1cccnc1)C(=O)NC(C(=O)CN3C(C(=O)NC(C)(C)C)CC2CCCCC2C3)Cc4ccccc4
InChi:InChI=1S/C37H53N5O7S/c1-36(2,3)41-34(45)30-20-26-15-10-11-16-27(26)22-42(30)23-31(43)29(19-25-13-8-7-9-14-25)39-35(46)33(37(4,5)50(6,47)48)40-32(44)24-49-28-17-12-18-38-21-28/h7-9,12-14,17-18,21,26-27,29-30,33H,10-11,15-16,19-20,22-24H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t26-,27+,29-,30-,33+/m0/s1
Definition date:2005-12-07
Last modified:2011-06-04
Identifier:(3S,4aS,8aS)-N-tert-butyl-2-[(3S)-3-({3-(methylsulfonyl)-N-[(pyridin-3-yloxy)acetyl]-L-valyl}amino)-2-oxo-4-phenylbutyl]decahydroisoquinoline-3-carboxamide
2E3
2E3
Name:(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
Formula:C24 H28 O3
SMILES:O=C(O)C=Cc3cc(c1c(cc2c(c1)C(CCC2(C)C)(C)C)C)c(O)cc3
InChi:InChI=1S/C24H28O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-17(15)18-13-16(6-8-21(18)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+
Definition date:2009-01-19
Last modified:2011-06-04
Identifier:(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid

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