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KJZ
KJZ
Name:[(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazino]acetic acid
Formula:C23 H20 Cl N3 O4
SMILES:Clc3ccccc3NC(=O)CCC(=O)N(/N=C/c2c1ccccc1ccc2)CC(=O)O
InChi:InChI=1S/C23H20ClN3O4/c24-19-10-3-4-11-20(19)26-21(28)12-13-22(29)27(15-23(30)31)25-14-17-8-5-7-16-6-1-2-9-18(16)17/h1-11,14H,12-13,15H2,(H,26,28)(H,30,31)/b25-14+
Definition date:2010-04-21
Last modified:2011-06-04
Identifier:[(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazinyl]acetic acid
MBM
MBM
Name:N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide
Formula:C28 H32 N6 O4
SMILES:O=C2N(CC(=O)N1CCCC1)CCCCC2N/C(=Nc4cc3c(oc(c3)C)cc4)NC(=O)c5cccnc5
InChi:InChI=1S/C28H32N6O4/c1-19-15-21-16-22(9-10-24(21)38-19)30-28(32-26(36)20-7-6-11-29-17-20)31-23-8-2-3-14-34(27(23)37)18-25(35)33-12-4-5-13-33/h6-7,9-11,15-17,23H,2-5,8,12-14,18H2,1H3,(H2,30,31,32,36)/t23-/m0/s1
Definition date:2009-10-22
Last modified:2011-06-04
Identifier:N-[N'-(2-methyl-1-benzofuran-5-yl)-N-{(3S)-2-oxo-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]azepan-3-yl}carbamimidoyl]pyridine-3-carboxamide
MDE
MDE
Name:5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A
Formula:C33 H55 N7 O18 P3 S2
SMILES:O=CCSC(CCCCC)C/C=C/C(=O)SCCNC(=O)CCNC(O)C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C33H54N7O18P3S2/c1-4-5-6-8-21(62-16-14-41)9-7-10-24(43)63-15-13-35-23(42)11-12-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h7,10,14,19-22,26-27,31-32,36,44,46H,4-6,8-9,11-13,15-18H2,1-3H3,(H7,34,35,37,38,42,47,48,49,50,51,52,53)/p+1/b10-7+/t21-,22+,26+,27+,31+,32+/m0/s1
Definition date:2003-07-10
Last modified:2011-06-04
Identifier:6-amino-9-{(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-[(3R,5S,10R,20E,23S)-3,5,10-trihydroxy-8,8-dimethyl-3,5-dioxido-9,14,19,26-tetraoxo-23-pentyl-2,4,6-trioxa-18,24-dithia-11,15-diaza-3,5-diphosphahexacos-20-en-1-yl]tetrahydrofuran-2-yl}-7H-purin-9-ium (non-preferred name)
MGB
MGB
Name:METHYLGLYOXAL BIS-(GUANYLHYDRAZONE)
Formula:C5 H12 N8
SMILES:N(/NC(=[N@H])N)=CC(=NNC(=[N@H])N)C
InChi:InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+
Definition date:2001-03-14
Last modified:2011-06-04
Identifier:(2E,2'E)-2,2'-(1E,2E)-propane-1,2-diylidenedihydrazinecarboximidamide
MHB
MHB
Name:2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
Formula:C14 H12 N2 O3
SMILES:O=C(O)c2ccccc2/N=N/c1ccc(O)c(c1)C
InChi:InChI=1S/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2-[(E)-(4-hydroxy-3-methylphenyl)diazenyl]benzoic acid
MI4
MI4
Name:(1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:C36 H54 O3
SMILES:OC6C(=C)C(O)CC(=CC=C2C1CCC(C1(C)CCC2)C(/C=C/CC(O)CC34CC5CC(C3)CC(C4)C5)C)C6
InChi:InChI=1S/C36H54O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h4,6,9-10,23,26-28,30-34,37-39H,2,5,7-8,11-22H2,1,3H3/b6-4+,29-10+/t23-,26-,27+,28-,30+,31+,32-,33+,34+,35+,36-/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-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
MIB
MIB
Name:(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
Formula:C13 H13 N O
SMILES:O=C(C=Cc2c1ccccc1n(c2)C)C
InChi:InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+
Definition date:2005-06-01
Last modified:2011-06-04
Identifier:(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one
MMM
MMM
Name:(S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYMETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC ACID
Formula:C12 H17 N2 O8 P
SMILES:O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)(C)CO
InChi:InChI=1S/C12H17N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)(H2,19,20,21)/b14-4+/t12-/m0/s1
Definition date:2007-07-25
Last modified:2011-06-04
Identifier:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-2-methyl-L-serine
AXF
AXF
Name:(2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE
Formula:C24 H42 N4 O4 S2
SMILES:O=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)C2NCCCC2SCC=CCSC1)C
InChi:InChI=1S/C24H42N4O4S2/c1-4-5-10-26-22(30)16(2)14-19(29)18-15-33-12-6-7-13-34-20-9-8-11-25-21(20)24(32)27-17(3)23(31)28-18/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20+,21-/m1/s1
Definition date:2005-12-07
Last modified:2011-06-04
Identifier:(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4aS,7E,12R,15S,17aS)-15-methyl-14,17-dioxo-2,3,4,4a,6,9,11,12,13,14,15,16,17,17a-tetradecahydro-1H-pyrido[2,3-i][1,11,4,7]dithiadiazacyclopentadecin-12-yl]butanamide
AXQ
AXQ
Name:{(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER
Formula:C31 H55 N5 O7 S2
SMILES:O=C(NCCCC)C(NC(=O)C(C)CC(O)C1NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)CSCC=CCSC1)C)C(C)C
InChi:InChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11+/t20-,21+,22+,23+,24+,25+/m1/s1
Definition date:2005-12-07
Last modified:2011-06-04
Identifier:tert-butyl {(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}carbamate
AYM
AYM
Name:3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-2-YL)METHYL]ACRYLAMIDE
Formula:C19 H20 N4 O
SMILES:O=C(C=Cc1ccc(nc1)N)N(C)Cc3cc2ccccc2n3C
InChi:InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+
Definition date:2002-06-25
Last modified:2011-06-04
Identifier:(2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]prop-2-enamide
AZA
AZA
Name:8-AZAXANTHINE
Formula:C4 H3 N5 O2
SMILES:O=C2Nc1nnnc1C(=O)N2
InChi:InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
4X4
4X4
Name:N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide
Formula:C21 H18 N4 O3
SMILES:O=C(NCCC4=C1C(=CC=C(OC)N1)n3cc2cccnc2c34)c5occc5
InChi:InChI=1S/C21H18N4O3/c1-27-17-7-6-15-19(24-17)14(8-10-23-21(26)16-5-3-11-28-16)20-18-13(12-25(15)20)4-2-9-22-18/h2-7,9,11-12,24H,8,10H2,1H3,(H,23,26)
Definition date:2010-09-28
Last modified:2011-06-04
Identifier:N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide
B4D
B4D
Name:(3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
Formula:C11 H14 Cl N3 O4 S3
SMILES:O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)CSC/C=C)N
InChi:InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)/t11-/m0/s1
Definition date:2009-08-06
Last modified:2011-06-04
Identifier:(3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
B5D
B5D
Name:(3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Formula:C8 H9 Cl N2 O2 S
SMILES:Clc1ccc2c(c1)S(=O)(=O)NC(N2)C
InChi:InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3/t5-/m0/s1
Definition date:2009-08-07
Last modified:2011-06-04
Identifier:(3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
B5P
B5P
Name:N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
Formula:C19 H22 N6 O6 S2
SMILES:O=S(=O)(Nc1ccc2c(c1)S(=O)(=O)N=C(N2)C4=C(O)n3ccnc3N(C4=O)CCC(C)C)C
InChi:InChI=1S/C19H22N6O6S2/c1-11(2)6-8-24-17(26)15(18(27)25-9-7-20-19(24)25)16-21-13-5-4-12(22-32(3,28)29)10-14(13)33(30,31)23-16/h4-5,7,9-11,22,27H,6,8H2,1-3H3,(H,21,23)
Definition date:2009-05-06
Last modified:2011-06-04
Identifier:N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
B80
B80
Name:N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
Formula:C22 H23 F N4 O6 S2
SMILES:Fc1ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)N3)=C(O)CC4CC
InChi:InChI=1S/C22H23FN4O6S2/c1-3-16-11-18(28)20(22(29)27(16)12-13-4-6-14(23)7-5-13)21-24-17-9-8-15(25-34(2,30)31)10-19(17)35(32,33)26-21/h4-10,16,25,28H,3,11-12H2,1-2H3,(H,24,26)/t16-/m0/s1
Definition date:2009-07-29
Last modified:2011-06-04
Identifier:N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
B90
B90
Name:N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine
Formula:C23 H22 N7 O P
SMILES:O=P(c1ccc(cc1)Nc5ncnc2c5ncn2C=Cc3c(ccc4c3cnn4)C)(C)C
InChi:InChI=1S/C23H22N7OP/c1-15-4-9-20-19(12-27-29-20)18(15)10-11-30-14-26-21-22(24-13-25-23(21)30)28-16-5-7-17(8-6-16)32(2,3)31/h4-14H,1-3H3,(H,27,29)(H,24,25,28)/b11-10+
Definition date:2009-10-29
Last modified:2011-06-04
Identifier:N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine
B91
B91
Name:3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
Formula:C29 H25 F3 N8 O
SMILES:FC(F)(F)c2cc(cc(n1cc(nc1)C)c2)NC(=O)c3cc(c(cc3)C)C=Cn4c5ncnc(c5nc4)NC6CC6
InChi:InChI=1S/C29H25F3N8O/c1-17-3-4-20(9-19(17)7-8-39-16-36-25-26(37-22-5-6-22)33-14-34-27(25)39)28(41)38-23-10-21(29(30,31)32)11-24(12-23)40-13-18(2)35-15-40/h3-4,7-16,22H,5-6H2,1-2H3,(H,38,41)(H,33,34,37)/b8-7+
Definition date:2009-10-29
Last modified:2011-06-04
Identifier:3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
B98
B98
Name:(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
Formula:C13 H15 N3 O2 S
SMILES:O=C2NC(CNc1c3cc(OC)ccc3sc12)CN
InChi:InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1
Definition date:2009-01-28
Last modified:2011-06-04
Identifier:(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
542
542
Name:N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Formula:C26 H25 F N6 O6
SMILES:Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NC)C(O)C5O
InChi:InChI=1S/C26H25FN6O6/c1-28-23-19-24(31-11-30-23)33(12-32-19)26-22(37)21(36)18(39-26)3-2-8-29-25(38)16-9-14(10-17(34)20(16)35)13-4-6-15(27)7-5-13/h2-7,9-12,18,21-22,26,34-37H,8H2,1H3,(H,29,38)(H,28,30,31)/b3-2+/t18-,21-,22-,26-/m1/s1
Definition date:2009-06-22
Last modified:2011-06-04
Identifier:N-methyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine
555
555
Name:4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME
Formula:C17 H13 N O2
SMILES:Oc3ccc(c1ccc(C=NO)c2c1cccc2)cc3
InChi:InChI=1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+
Definition date:2006-11-14
Last modified:2011-06-04
Identifier:4-(4-hydroxyphenyl)naphthalene-1-carbaldehyde oxime
EXT
EXT
Name:{5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate
Formula:C10 H16 N2 O9 P2
SMILES:O=P(O)(O)OCc1cnc(c(O)c1/C=N/CCOP(=O)(O)O)C
InChi:InChI=1S/C10H16N2O9P2/c1-7-10(13)9(5-11-2-3-20-22(14,15)16)8(4-12-7)6-21-23(17,18)19/h4-5,13H,2-3,6H2,1H3,(H2,14,15,16)(H2,17,18,19)/b11-5+
Definition date:2010-04-05
Last modified:2011-06-04
Identifier:{5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate
580
580
Name:3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE
Formula:C18 H16 F N3
SMILES:Fc4ccc(c1c(nn2c1CCC2)c3nc(ccc3)C)cc4
InChi:InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3
Definition date:2004-01-20
Last modified:2011-06-04
Identifier:3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
EZT
EZT
Name:(17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA-1(10),2,4-TRIENE-3,17-DIOL
Formula:C27 H29 F3 O2
SMILES:FC(F)(F)c1ccccc1C=CC4(O)CCC5C3C(c2ccc(O)cc2CC3)CCC45C
InChi:InChI=1S/C27H29F3O2/c1-25-13-11-21-20-9-7-19(31)16-18(20)6-8-22(21)24(25)12-15-26(25,32)14-10-17-4-2-3-5-23(17)27(28,29)30/h2-5,7,9-10,14,16,21-22,24,31-32H,6,8,11-13,15H2,1H3/b14-10+/t21-,22-,24+,25+,26+/m1/s1
Definition date:2007-03-08
Last modified:2011-06-04
Identifier:(14beta,17alpha)-17-{(E)-2-[2-(trifluoromethyl)phenyl]ethenyl}estra-1(10),2,4-triene-3,17-diol

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數據於2024-07-10公開中

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