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S14
S14
Name:6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM
Formula:C22 H25 F N6 O2
SMILES:FC4CCN(C(=O)C(N)C(C(=O)N(C)C)c3ccc(c1ccc2ncnn2c1)cc3)C4
InChi:InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1
Definition date:2006-01-26
Last modified:2011-06-04
Identifier:(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]pyridin-6-ylphenyl)butanamide
S17
S17
Name:methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate
Formula:C18 H25 Br N2 O5
SMILES:Brc1ccc(cc1)CC(C(=O)OC)NC(=O)CCCCCCC(=O)NO
InChi:InChI=1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
Definition date:2007-09-24
Last modified:2011-06-04
Identifier:methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate
S1A
S1A
Name:SORAPHEN A
Formula:C29 H44 O8
SMILES:O=C3OC(c1ccccc1)CCCCC(OC)C(OC)C=CC(C2OC(O)(C(OC)C(O)C2C)C3C)C
InChi:InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1
Definition date:2004-10-06
Last modified:2011-06-04
Identifier:(1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one (non-preferred name)
G80
G80
Name:(3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL (PIPERIDIN-4-YLTHIO)ACETATE
Formula:C27 H43 N O4 S
SMILES:O=C1CCC42C1C(C)(C(C)CC2)C(OC(=O)CSC3CCNCC3)CC(C=C)(C)C(O)C4C
InChi:InChI=1S/C27H43NO4S/c1-6-25(4)15-21(32-22(30)16-33-19-9-13-28-14-10-19)26(5)17(2)7-11-27(18(3)24(25)31)12-8-20(29)23(26)27/h6,17-19,21,23-24,28,31H,1,7-16H2,2-5H3/t17-,18+,21-,23+,24+,25-,26+,27+/m1/s1
Definition date:2007-01-17
Last modified:2011-06-04
Identifier:(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylsulfanyl)acetate
S1S
S1S
Name:2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXYMETHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACID
Formula:C41 H46 N4 O10
SMILES:O=C(O)C(C(=O)O)c1ccc(cc1)C2C=CCC(CNC(=O)C(NC(=O)C3(NC(=O)C2CC(=O)O)CCCCC3)CC(=O)N)Cc5c4ccccc4ccc5
InChi:InChI=1S/C41H46N4O10/c42-33(46)22-32-37(50)43-23-24(20-28-11-7-10-25-9-2-3-12-29(25)28)8-6-13-30(26-14-16-27(17-15-26)35(38(51)52)39(53)54)31(21-34(47)48)36(49)45-41(40(55)44-32)18-4-1-5-19-41/h2-3,6-7,9-17,24,30-32,35H,1,4-5,8,18-23H2,(H2,42,46)(H,43,50)(H,44,55)(H,45,49)(H,47,48)(H,51,52)(H,53,54)/b13-6+/t24-,30+,31-,32+/m0/s1
Definition date:2005-09-02
Last modified:2011-06-04
Identifier:{4-[(9S,10S,11E,14S,18R)-18-(2-amino-2-oxoethyl)-9-(carboxymethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl}propanedioic acid
G88
G88
Name:(2S)-2-(PHOSPHONOMETHYL)PENTANEDIOIC ACID
Formula:C6 H11 O7 P
SMILES:O=P(O)(O)CC(C(=O)O)CCC(=O)O
InChi:InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)/t4-/m1/s1
Definition date:2006-12-07
Last modified:2011-06-04
Identifier:(2S)-2-(phosphonomethyl)pentanedioic acid
S22
S22
Name:1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol
Formula:C28 H33 N5 O4 S
SMILES:O=S(=O)(c1ccccc1Nc2cc(nc3c2ccn3)Nc4c(OC)cc(cc4)N5CCC(O)CC5)C(C)C
InChi:InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
Definition date:2009-03-04
Last modified:2011-06-04
Identifier:1-(3-methoxy-4-{[4-({2-[(1-methylethyl)sulfonyl]phenyl}amino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}phenyl)piperidin-4-ol
S23
S23
Name:N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine
Formula:C21 H27 N2 O5 P
SMILES:O=P(O)(C(N)C)CC(C(=O)NC(C(=O)O)Cc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1
Definition date:2008-12-25
Last modified:2011-06-04
Identifier:N-{(2S)-3-[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine
S27
S27
Name:N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID
Formula:C20 H27 N2 O3 P
SMILES:O=C(NO)C(N(P(=O)(c1ccccc1)C)Cc2ccccc2)CC(C)C
InChi:InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N~2~-benzyl-N-hydroxy-N~2~-[(R)-methyl(phenyl)phosphoryl]-D-leucinamide
S2M
S2M
Name:2'-O-[2-(METHOXY)ETHYL]-2-THIOTHYMIDINE-5'-MONOPHOSPHATE
Formula:C13 H21 N2 O9 P S
SMILES:O=C1NC(=S)N(C=C1C)C2OC(C(O)C2OCCOC)COP(=O)(O)O
InChi:InChI=1S/C13H21N2O9PS/c1-7-5-15(13(26)14-11(7)17)12-10(22-4-3-21-2)9(16)8(24-12)6-23-25(18,19)20/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,26)(H2,18,19,20)/t8-,9-,10-,12-/m1/s1
Definition date:2005-09-16
Last modified:2011-06-04
Identifier:1-[2-O-(2-methoxyethyl)-5-O-phosphono-beta-D-ribofuranosyl]-5-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
S2N
S2N
Name:S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate
Formula:C24 H47 N2 O9 P S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC)CC(O)CCCCCCCCC
InChi:InChI=1S/C24H47N2O9PS/c1-5-6-7-8-9-10-11-12-19(27)17-21(29)37-16-15-25-20(28)13-14-26-23(31)22(30)24(2,3)18-35-36(32,33)34-4/h19,22,27,30H,5-18H2,1-4H3,(H,25,28)(H,26,31)(H,32,33)/t19-,22+/m1/s1
Definition date:2009-07-07
Last modified:2011-06-04
Identifier:S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate
G95
G95
Name:N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
Formula:C20 H18 N4 O S
SMILES:O=C(c3sc(c1c2c(ncc1)ncc2)cc3)NC(c4ccccc4)CN
InChi:InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1
Definition date:2008-08-25
Last modified:2011-06-04
Identifier:N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
G96
G96
Name:4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
Formula:C24 H27 N7 O3
SMILES:n1onc(N)c1c2nc4c(n2CC)cc(OCC(N)Cc3ccccc3)nc4C#CC(O)(C)C
InChi:InChI=1S/C24H27N7O3/c1-4-31-18-13-19(33-14-16(25)12-15-8-6-5-7-9-15)27-17(10-11-24(2,3)32)20(18)28-23(31)21-22(26)30-34-29-21/h5-9,13,16,32H,4,12,14,25H2,1-3H3,(H2,26,30)/t16-/m1/s1
Definition date:2008-08-25
Last modified:2011-06-04
Identifier:4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
G9D
G9D
Name:3-(morpholin-4-ylmethyl)-1,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one
Formula:C15 H16 N4 O2
SMILES:O=C1NN=C(CN2CCOCC2)c3c[nH]c4cccc1c34
InChi:InChI=1S/C15H16N4O2/c20-15-10-2-1-3-12-14(10)11(8-16-12)13(17-18-15)9-19-4-6-21-7-5-19/h1-3,8,16H,4-7,9H2,(H,18,20)
Definition date:2009-11-03
Last modified:2011-06-04
S30
S30
Name:2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
Formula:C25 H21 N7 O2
SMILES:O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO)c4c(ncnc45)N
InChi:InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28)
Definition date:2009-11-09
Last modified:2011-06-04
Identifier:2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
G9G
G9G
Name:2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6(5H)-one
Formula:C17 H18 N4 O
SMILES:CN1CCN(CC1)c2ccc3NC(=O)c4ccccc4c3n2
InChi:InChI=1S/C17H18N4O/c1-20-8-10-21(11-9-20)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)
Definition date:2009-11-03
Last modified:2011-06-04
Identifier:2-(4-methylpiperazin-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one
G9L
G9L
Name:8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6(2H)-one
Formula:C20 H24 F N3 O2
SMILES:Fc1ccc2C3=C(CCN(C3)C(=O)CCN4CCCCC4)NC(=O)c2c1
InChi:InChI=1S/C20H24FN3O2/c21-14-4-5-15-16(12-14)20(26)22-18-6-11-24(13-17(15)18)19(25)7-10-23-8-2-1-3-9-23/h4-5,12H,1-3,6-11,13H2,(H,22,26)
Definition date:2009-11-03
Last modified:2011-06-04
Identifier:8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one
G9M
G9M
Name:N-(6-oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
Formula:C23 H27 N5 O2
SMILES:O=C(CN1CCC(CC1)N2CCCC2)Nc3ccc4NC(=O)c5ccccc5c4n3
InChi:InChI=1S/C23H27N5O2/c29-21(15-27-13-9-16(10-14-27)28-11-3-4-12-28)25-20-8-7-19-22(26-20)17-5-1-2-6-18(17)23(30)24-19/h1-2,5-8,16H,3-4,9-15H2,(H,24,30)(H,25,26,29)
Definition date:2009-11-03
Last modified:2011-06-04
Identifier:N-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanamide
S38
S38
Name:4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide
Formula:C17 H14 N2 O
SMILES:O=C(NC2CC2c1ccccc1)c3ccc(C#N)cc3
InChi:InChI=1S/C17H14N2O/c18-11-12-6-8-14(9-7-12)17(20)19-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16H,10H2,(H,19,20)/t15-,16+/m1/s1
Definition date:2010-09-27
Last modified:2011-06-04
Identifier:4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide
S3B
S3B
Name:3-methyl-2-(propanoyloxy)benzoic acid
Formula:C11 H12 O4
SMILES:O=C(Oc1c(cccc1C)C(=O)O)CC
InChi:InChI=1S/C11H12O4/c1-3-9(12)15-10-7(2)5-4-6-8(10)11(13)14/h4-6H,3H2,1-2H3,(H,13,14)
Definition date:2008-11-25
Last modified:2011-06-04
Identifier:3-methyl-2-(propanoyloxy)benzoic acid
S3P
S3P
Name:SHIKIMATE-3-PHOSPHATE
Formula:C7 H11 O8 P
SMILES:O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1
InChi:InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
Definition date:2000-11-16
Last modified:2011-06-04
Identifier:(3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
9IP
9IP
Name:N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE
Formula:C18 H18 N4 O
SMILES:O(c1cc(cnc1)c2cccc(c2)CNc3cccnc3N)C
InChi:InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)
Definition date:2007-01-12
Last modified:2011-06-04
Identifier:N~3~-[3-(5-methoxypyridin-3-yl)benzyl]pyridine-2,3-diamine
S48
S48
Name:METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]GLYCINATE
Formula:C27 H30 N6 O4 S
SMILES:O=S(=O)(c1ncn(c1)C)N(C4Cc3c(ccc(c2ccccc2)c3)N(C4)Cc5cncn5C)CC(=O)OC
InChi:InChI=1S/C27H30N6O4S/c1-30-16-26(29-19-30)38(35,36)33(17-27(34)37-3)23-12-22-11-21(20-7-5-4-6-8-20)9-10-25(22)32(14-23)15-24-13-28-18-31(24)2/h4-11,13,16,18-19,23H,12,14-15,17H2,1-3H3/t23-/m0/s1
Definition date:2006-09-21
Last modified:2011-06-04
Identifier:methyl N-{(3S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-yl}-N-[(1-methyl-1H-imidazol-4-yl)sulfonyl]glycinate
S4A
S4A
Name:2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate)
Formula:C10 H14 N5 O5 P S
SMILES:O=P(O)(O)OCC3SC(n2cnc1c(ncnc12)N)CC3O
InChi:InChI=1S/C10H14N5O5PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(22-7)2-20-21(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
Definition date:2007-11-28
Last modified:2011-06-04
Identifier:2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate)
S4C
S4C
Name:4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE
Formula:C9 H14 N3 O7 P S
SMILES:O=C1N=C(N)C=CN1C2SC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C9H14N3O7PS/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(21-8)3-19-20(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:2005-07-01
Last modified:2011-06-04
Identifier:4'-thiocytidine 5'-(dihydrogen phosphate)

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