Standard Article

2,5-Cyclohexadien-1-one, 4-hydroxy-4-methyl-

  1. Amol A. Kulkarni

Published Online: 16 SEP 2013

DOI: 10.1002/047084289X.rn01591

e-EROS Encyclopedia of Reagents for Organic Synthesis

e-EROS Encyclopedia of Reagents for Organic Synthesis

How to Cite

Kulkarni, A. A. 2013. 2,5-Cyclohexadien-1-one, 4-hydroxy-4-methyl-. e-EROS Encyclopedia of Reagents for Organic Synthesis. .

Author Information

  1. College of Pharmacy, Howard University, Washington, DC, USA

Publication History

  1. Published Online: 16 SEP 2013

Featured Compounds

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  1. 1 - 87
Compound Information
Drug synonym:Not Available
Molecular Weight:108.1378
Molecular Formula:C7H8O
SMILES:CC1=CC=C(O)C=C1
InChI:1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChIKey:IWDCLRJOBJJRNH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:124.1372
Molecular Formula:C7H8O2
SMILES:CC1(O)C=CC(=O)C=C1
InChI:1S/C7H8O2/c1-7(9)4-2-6(8)3-5-7/h2-5,9H,1H3
InChIKey:MUBYTRYBVWQAKF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:614.765
Molecular Formula:H3K5O18S4
SMILES:[K+].[K+].[K+].[K+].[K+].OS([O-])(=O)=O.[O-]S([O-])(=O)=O.OS(=O)(=O)O[O-].OS(=O)(=O)O[O-]
InChI:1S/5K.2H2O5S.2H2O4S/c;;;;;2*1-5-6(2,3)4;2*1-5(2,3)4/h;;;;;2*1H,(H,2,3,4);2*(H2,1,2,3,4)/q5*+1;;;;/p-5
InChIKey:HJKYXKSLRZKNSI-UHFFFAOYSA-I
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Compound Information
Drug synonym:Not Available
Molecular Weight:108.0948
Molecular Formula:C6H4O2
SMILES:O=C1C=CC(=O)C=C1
InChI:1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
InChIKey:AZQWKYJCGOJGHM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:154.1632
Molecular Formula:C8H10O3
SMILES:COC1(OC)C=CC(=O)C=C1
InChI:1S/C8H10O3/c1-10-8(11-2)5-3-7(9)4-6-8/h3-6H,1-2H3
InChIKey:AVZOEZMUNZGWLN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:68.117
Molecular Formula:C5H8
SMILES:[H]\C(C)=C/C=C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:192.2542
Molecular Formula:C12H16O2
SMILES:C[C@@H]1C=CC[C@H]2[C@@H]1C(=O)C=C[C@@]2(C)O
InChI:1S/C12H16O2/c1-8-4-3-5-9-11(8)10(13)6-7-12(9,2)14/h3-4,6-9,11,14H,5H2,1-2H3/t8-,9+,11-,12-/m1/s1
InChIKey:XSPBHFRKPRNDRV-RBLKWDMZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:78.1118
Molecular Formula:C6H6
SMILES:C1=CC=CC=C1
InChI:1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChIKey:UHOVQNZJYSORNB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:62.0678
Molecular Formula:C2H6O2
SMILES:OCCO
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:240.3401
Molecular Formula:C17H20O
SMILES:COc1ccc(cc1)C1=CC=C2CCCC[C@]12C
InChI:1S/C17H20O/c1-17-12-4-3-5-14(17)8-11-16(17)13-6-9-15(18-2)10-7-13/h6-11H,3-5,12H2,1-2H3/t17-/m0/s1
InChIKey:NPGDKAPPWYKEIT-KRWDZBQOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:364.4773
Molecular Formula:C24H28O3
SMILES:COc1ccc(cc1)[C@@]12C=C[C@@]3(CCCC[C@]13C)C1C2C(=O)C=C[C@]1(C)O
InChI:1S/C24H28O3/c1-21(26)13-10-18(25)19-20(21)23-12-5-4-11-22(23,2)24(19,15-14-23)16-6-8-17(27-3)9-7-16/h6-10,13-15,19-20,26H,4-5,11-12H2,1-3H3/t19?,20?,21-,22-,23-,24+/m0/s1
InChIKey:DTQDWCQPODLXEA-MEPSBQSWSA-N
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Compound Information
Drug synonym:methylene chloride, methylene dichloride
Molecular Weight:84.933
Molecular Formula:CH2Cl2
SMILES:ClCCl
InChI:1S/CH2Cl2/c2-1-3/h1H2
InChIKey:YMWUJEATGCHHMB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:350.1926
Molecular Formula:C13H19IO3
SMILES:CC(C)(C)OC(CI)OC1(C)C=CC(=O)C=C1
InChI:1S/C13H19IO3/c1-12(2,3)16-11(9-14)17-13(4)7-5-10(15)6-8-13/h5-8,11H,9H2,1-4H3
InChIKey:DDVYQWGTRJXEGB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:389.16
Molecular Formula:C17H34O2Sn
SMILES:CCCC[Sn](CCCC)(CCCC)CC(=C)C(=O)OC
InChI:1S/C5H7O2.3C4H9.Sn/c1-4(2)5(6)7-3;3*1-3-4-2;/h1-2H2,3H3;3*1,3-4H2,2H3;
InChIKey:OVLFNUSZGCRANB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:322.396
Molecular Formula:C18H26O5
SMILES:COC(=O)C(=C)C[C@@H]1[C@H]2C[C@H](OC(C)(C)C)O[C@@]2(C)C=CC1=O
InChI:1S/C18H26O5/c1-11(16(20)21-6)9-12-13-10-15(22-17(2,3)4)23-18(13,5)8-7-14(12)19/h7-8,12-13,15H,1,9-10H2,2-6H3/t12-,13-,15-,18+/m1/s1
InChIKey:AIDUHTDDPDBTFL-GGKPKWOWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:164.2077
Molecular Formula:C8H12N4
SMILES:CC(C)(\N=N\C(C)(C)C#N)C#N
InChI:1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3/b12-11+
InChIKey:OZAIFHULBGXAKX-VAWYXSNFSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:196.1382
Molecular Formula:C6H13O5P
SMILES:CCOP(=O)(CC(O)=O)OCC
InChI:1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)
InChIKey:DVQMPWOLBFKUMM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:302.2601
Molecular Formula:C13H19O6P
SMILES:CCOP(=O)(CC(=O)OC1(C)C=CC(=O)C=C1)OCC
InChI:1S/C13H19O6P/c1-4-17-20(16,18-5-2)10-12(15)19-13(3)8-6-11(14)7-9-13/h6-9H,4-5,10H2,1-3H3
InChIKey:MXAVEYGYHDGUTG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:318.1807
Molecular Formula:C9H21O6P3
SMILES:CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1
InChI:1S/C9H21O6P3/c1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3/h4-9H2,1-3H3
InChIKey:PAQZWJGSJMLPMG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:129.2432
Molecular Formula:C8H19N
SMILES:CCN(C(C)C)C(C)C
InChI:1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3
InChIKey:JGFZNNIVVJXRND-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:30.026
Molecular Formula:CH2O
SMILES:[H]C([H])=O
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:178.1846
Molecular Formula:C10H10O3
SMILES:[H][C@]12CC(=O)C=C[C@@]1(C)OC(=O)C2=C
InChI:1S/C10H10O3/c1-6-8-5-7(11)3-4-10(8,2)13-9(6)12/h3-4,8H,1,5H2,2H3/t8-,10-/m1/s1
InChIKey:QKQGULKLFBACLP-PSASIEDQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:112.212
Molecular Formula:C4H9KO
SMILES:[K+].CC(C)(C)[O-]
InChI:1S/C4H9O.K/c1-4(2,3)5;/h1-3H3;/q-1;+1
InChIKey:LPNYRYFBWFDTMA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:72.1057
Molecular Formula:C4H8O
SMILES:C1CCOC1
InChI:1S/C4H8O/c1-2-4-5-3-1/h1-4H2
InChIKey:WYURNTSHIVDZCO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:302.3063
Molecular Formula:C20H15OP
SMILES:[O:22]=[C:21]=[C-:20][P+:1]([C:2]1=[CH:7][CH:6]=[CH:5][CH:4]=[CH:3]1)([C:14]1=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]1)[C:8]1=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]1
InChI:1S/C20H15OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H
InChIKey:MNASRBWCHRURHY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:88.1051
Molecular Formula:C4H8O2
SMILES:C1COCCO1
InChI:1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
InChIKey:RYHBNJHYFVUHQT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:44.0526
Molecular Formula:C2H4O
SMILES:CC=O
InChI:1S/C2H4O/c1-2-3/h2H,1H3
InChIKey:IKHGUXGNUITLKF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:168.1898
Molecular Formula:C9H12O3
SMILES:C[C@@H]1OC2CC(=O)C=C[C@@]2(C)O1
InChI:1S/C9H12O3/c1-6-11-8-5-7(10)3-4-9(8,2)12-6/h3-4,6,8H,5H2,1-2H3/t6-,8?,9-/m1/s1
InChIKey:BSMMLVHHLGUGMW-CQTSCFDVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:168.1898
Molecular Formula:C9H12O3
SMILES:C[C@H]1OC2CC(=O)C=C[C@@]2(C)O1
InChI:1S/C9H12O3/c1-6-11-8-5-7(10)3-4-9(8,2)12-6/h3-4,6,8H,5H2,1-2H3/t6-,8?,9+/m0/s1
InChIKey:BSMMLVHHLGUGMW-WGQGIHMKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:288.361
Molecular Formula:Not Available
SMILES:OS(=O)(=O)C1=CC=C(C=C1)C(*)CC(C*)C1=CC=CC=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:21.976
Molecular Formula:CH3Li
SMILES:[Li]C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:140.1797
Molecular Formula:C8H12O2
SMILES:CC1(O)C=CC(C)(O)C=C1
InChI:1S/C8H12O2/c1-7(9)3-5-8(2,10)6-4-7/h3-6,9-10H,1-2H3
InChIKey:CKJAETQXQRJXLM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:64.055
Molecular Formula:C4H9Li
SMILES:[Li]CCCC
InChI:1S/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;
InChIKey:MZRVEZGGRBJDDB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:182.2594
Molecular Formula:C11H18O2
SMILES:CCCCC1(O)C=CC(C)(O)C=C1
InChI:1S/C11H18O2/c1-3-4-5-11(13)8-6-10(2,12)7-9-11/h6-9,12-13H,3-5H2,1-2H3
InChIKey:SUWVDOCGSWJHGO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:80.012
Molecular Formula:C3H5LiO2
SMILES:[Li+].COC([O-])=C
InChI:1S/C3H6O2.Li/c1-3(4)5-2;/h4H,1H2,2H3;/q;+1/p-1
InChIKey:NUXLLEYTMQHJGW-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:198.2158
Molecular Formula:C10H14O4
SMILES:COC(=O)CC1(O)C=CC(C)(O)C=C1
InChI:1S/C10H14O4/c1-9(12)3-5-10(13,6-4-9)7-8(11)14-2/h3-6,12-13H,7H2,1-2H3
InChIKey:PBXRVKSRGZBVKO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:119.244
Molecular Formula:CH3BrMg
SMILES:C[Mg]Br
InChI:1S/CH3.BrH.Mg/h1H3;1H;/q;;+1/p-1
InChIKey:AVFUHBJCUUTGCD-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:140.1797
Molecular Formula:C8H12O2
SMILES:C[C@H]1CC(=O)C=C[C@@]1(C)O
InChI:1S/C8H12O2/c1-6-5-7(9)3-4-8(6,2)10/h3-4,6,10H,5H2,1-2H3/t6-,8+/m0/s1
InChIKey:IMVMFTGCTPZNQK-POYBYMJQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:167.326
Molecular Formula:C6H18LiNSi2
SMILES:[Li+].[CH3:4][Si:1]([CH3:7])([CH3:8])[N-:2][Si:3]([CH3:5])([CH3:6])[CH3:9]
InChI:1S/C6H18NSi2.Li/c1-8(2,3)7-9(4,5)6;/h1-6H3;/q-1;+1
InChIKey:YNESATAKKCNGOF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:179.2004
Molecular Formula:C6H18N3OP
SMILES:CN(C)P(=O)(N(C)C)N(C)C
InChI:1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3
InChIKey:GNOIPBMMFNIUFM-UHFFFAOYSA-N
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Compound Information
Drug synonym:ethoxyethane, ethyl ether
Molecular Weight:74.1216
Molecular Formula:C4H10O
SMILES:CCOCC
InChI:1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
InChIKey:RTZKZFJDLAIYFH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:124.1124
Molecular Formula:C7H5FO
SMILES:[H]C(=O)C1=CC=C(F)C=C1
InChI:1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H
InChIKey:UOQXIWFBQSVDPP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:248.2496
Molecular Formula:C14H13FO3
SMILES:C[C@]1(O)C=CC(=O)C(=C1)[C@@H](O)c1ccc(F)cc1
InChI:1S/C14H13FO3/c1-14(18)7-6-12(16)11(8-14)13(17)9-2-4-10(15)5-3-9/h2-8,13,17-18H,1H3/t13-,14-/m0/s1
InChIKey:NTAQOJBTIRXKBA-KBPBESRZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:248.2496
Molecular Formula:C14H13FO3
SMILES:C[C@]1(O)C=CC(=O)C(=C1)[C@H](O)c1ccc(F)cc1
InChI:1S/C14H13FO3/c1-14(18)7-6-12(16)11(8-14)13(17)9-2-4-10(15)5-3-9/h2-8,13,17-18H,1H3/t13-,14+/m1/s1
InChIKey:NTAQOJBTIRXKBA-KGLIPLIRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:122.1677
Molecular Formula:C7H10N2
SMILES:CN(C)C1=CC=NC=C1
InChI:1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3
InChIKey:VHYFNPMBLIVWCW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:32.0419
Molecular Formula:CH4O
SMILES:CO
InChI:1S/CH4O/c1-2/h2H,1H3
InChIKey:OKKJLVBELUTLKV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:372.362
Molecular Formula:C21H18F2O4
SMILES:CC1(O)C=C([C@@H](O)c2ccc(F)cc2)C(=O)C(=C1)[C@@H](O)c1ccc(F)cc1
InChI:1S/C21H18F2O4/c1-21(27)10-16(18(24)12-2-6-14(22)7-3-12)20(26)17(11-21)19(25)13-4-8-15(23)9-5-13/h2-11,18-19,24-25,27H,1H3/t18-,19-/m0/s1
InChIKey:OXHLCZVQBAQPDN-OALUTQOASA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:372.362
Molecular Formula:C21H18F2O4
SMILES:C[C@@]1(O)C=C([C@H](O)c2ccc(F)cc2)C(=O)C(=C1)[C@@H](O)c1ccc(F)cc1
InChI:1S/C21H18F2O4/c1-21(27)10-16(18(24)12-2-6-14(22)7-3-12)20(26)17(11-21)19(25)13-4-8-15(23)9-5-13/h2-11,18-19,24-25,27H,1H3/t18-,19+,21-
InChIKey:OXHLCZVQBAQPDN-CEQLMSFQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:372.362
Molecular Formula:C21H18F2O4
SMILES:C[C@]1(O)C=C([C@H](O)c2ccc(F)cc2)C(=O)C(=C1)[C@@H](O)c1ccc(F)cc1
InChI:1S/C21H18F2O4/c1-21(27)10-16(18(24)12-2-6-14(22)7-3-12)20(26)17(11-21)19(25)13-4-8-15(23)9-5-13/h2-11,18-19,24-25,27H,1H3/t18-,19+,21+
InChIKey:OXHLCZVQBAQPDN-KXTWHKPSSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:112.1729
Molecular Formula:C6H12N2
SMILES:C1CN2CCN1CC2
InChI:1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2
InChIKey:IMNIMPAHZVJRPE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:106.392
Molecular Formula:ClLiO4
SMILES:[Li+].[O-][Cl](=O)(=O)=O
InChI:1S/ClHO4.Li/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1
InChIKey:MHCFAGZWMAWTNR-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:140.1366
Molecular Formula:C7H8O3
SMILES:C[C@]1(O)C=CC(=O)[C@H]2O[C@@H]12
InChI:1S/C7H8O3/c1-7(9)3-2-4(8)5-6(7)10-5/h2-3,5-6,9H,1H3/t5-,6-,7+/m1/s1
InChIKey:BGDCCRREONANRN-QYNIQEEDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:90.121
Molecular Formula:C4H10O2
SMILES:CC(C)(C)OO
InChI:1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3
InChIKey:CIHOLLKRGTVIJN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:265.1567
Molecular Formula:C10H14O5V
SMILES:O=[V++].C\C([O-])=C\C(C)=O.C\C([O-])=C\C(C)=O
InChI:1S/2C5H8O2.O.V/c2*1-4(6)3-5(2)7;;/h2*3,6H,1-2H3;;/q;;;+2/p-2/b2*4-3-;;
InChIKey:JFHJZWAQYMGNBE-SUKNRPLKSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:128.169
Molecular Formula:C7H12O2
SMILES:CC1(O)CCC(=O)CC1
InChI:1S/C7H12O2/c1-7(9)4-2-6(8)3-5-7/h9H,2-5H2,1H3
InChIKey:MACNVPBGMHPCML-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:106.42
Molecular Formula:Pd
SMILES:[Pd]
InChI:1S/Pd
InChIKey:KDLHZDBZIXYQEI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:100.1589
Molecular Formula:C6H12O
SMILES:CC(C)(C)OC=C
InChI:1S/C6H12O/c1-5-7-6(2,3)4/h5H,1H2,2-4H3
InChIKey:PGYJSURPYAAOMM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:224.9845
Molecular Formula:C4H4INO2
SMILES:IN1C(=O)CCC1=O
InChI:1S/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2
InChIKey:LQZMLBORDGWNPD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:224.2961
Molecular Formula:C13H20O3
SMILES:CC(C)(C)O[C@H]1C[C@@H]2CC(=O)C=C[C@]2(C)O1
InChI:1S/C13H20O3/c1-12(2,3)15-11-8-9-7-10(14)5-6-13(9,4)16-11/h5-6,9,11H,7-8H2,1-4H3/t9-,11+,13-/m0/s1
InChIKey:APGVDCYWPQTRSA-NDMJEZRESA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:290.05
Molecular Formula:C12H28Sn
SMILES:CCCC[Sn](CCCC)CCCC
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:97.994
Molecular Formula:C6H15B
SMILES:CCB(CC)CC
InChI:1S/C6H15B/c1-4-7(5-2)6-3/h4-6H2,1-3H3
InChIKey:LALRXNPLTWZJIJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:92.1384
Molecular Formula:C7H8
SMILES:CC1=CC=CC=C1
InChI:1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey:YXFVVABEGXRONW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:228.2417
Molecular Formula:C11H16O5
SMILES:CC(=O)OC[C@H]1OC=C[C@H]2OC(C)(C)O[C@@H]12
InChI:1S/C11H16O5/c1-7(12)14-6-9-10-8(4-5-13-9)15-11(2,3)16-10/h4-5,8-10H,6H2,1-3H3/t8-,9-,10-/m1/s1
InChIKey:HHXVMWAPUKDBIM-OPRDCNLKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:478.2755
Molecular Formula:C18H23IO7
SMILES:CC(=O)OC[C@H]1O[C@@H](OC2(C)C=CC(=O)C=C2)[C@H](I)[C@H]2OC(C)(C)O[C@@H]12
InChI:1S/C18H23IO7/c1-10(20)22-9-12-14-15(25-17(2,3)24-14)13(19)16(23-12)26-18(4)7-5-11(21)6-8-18/h5-8,12-16H,9H2,1-4H3/t12-,13-,14+,15-,16+/m1/s1
InChIKey:IBBFKGLVWJFXAY-LJIZCISZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:41.0519
Molecular Formula:C2H3N
SMILES:CC#N
InChI:1S/C2H3N/c1-2-3/h1H3
InChIKey:WEVYAHXRMPXWCK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:352.379
Molecular Formula:C18H24O7
SMILES:CC(=O)OC[C@H]1O[C@H]2O[C@]3(C)C=CC(=O)C[C@@H]3[C@H]2[C@H]2OC(C)(C)O[C@@H]12
InChI:1S/C18H24O7/c1-9(19)21-8-12-14-15(24-17(2,3)23-14)13-11-7-10(20)5-6-18(11,4)25-16(13)22-12/h5-6,11-16H,7-8H2,1-4H3/t11-,12-,13+,14+,15-,16+,18-/m1/s1
InChIKey:JRRHWZKJLCSHSD-JDLDVZEOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:160.1678
Molecular Formula:C7H12O4
SMILES:CC(C)(C)OC(=O)CC(O)=O
InChI:1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)
InChIKey:NGGGZUAEOKRHMA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:266.2897
Molecular Formula:C14H18O5
SMILES:CC(C)(C)OC(=O)CC(=O)OC1(C)C=CC(=O)C=C1
InChI:1S/C14H18O5/c1-13(2,3)18-11(16)9-12(17)19-14(4)7-5-10(15)6-8-14/h5-8H,9H2,1-4H3
InChIKey:IFVKNKUEPCOYPP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:210.0314
Molecular Formula:C4F6O3
SMILES:FC(F)(F)C(=O)OC(=O)C(F)(F)F
InChI:1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10
InChIKey:QAEDZJGFFMLHHQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:90.121
Molecular Formula:C4H10O2
SMILES:COCCOC
InChI:1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3
InChIKey:XTHFKEDIFFGKHM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:266.2897
Molecular Formula:C14H18O5
SMILES:CC(C)(C)OC(=O)[C@@H]1[C@H]2CC(=O)C=C[C@@]2(C)OC1=O
InChI:1S/C14H18O5/c1-13(2,3)18-11(16)10-9-7-8(15)5-6-14(9,4)19-12(10)17/h5-6,9-10H,7H2,1-4H3/t9-,10+,14-/m1/s1
InChIKey:GTSPGBZPMQHJRP-ISTVAULSSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:266.2897
Molecular Formula:C14H18O5
SMILES:CC(C)(C)OC(=O)[C@H]1[C@@H]2CC(=O)C=C[C@]2(C)OC1=O
InChI:1S/C14H18O5/c1-13(2,3)18-11(16)10-9-7-8(15)5-6-14(9,4)19-12(10)17/h5-6,9-10H,7H2,1-4H3/t9-,10+,14-/m0/s1
InChIKey:GTSPGBZPMQHJRP-RBZYPMLTSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:605.606
Molecular Formula:C37H37BrN2O
SMILES:[Br-].C=CCO[C@@H]([C@@H]1C[C@@H]2CC[N@+]1(Cc1c3ccccc3cc3ccccc13)CC2C=C)c1ccnc2ccccc12
InChI:1S/C37H37N2O.BrH/c1-3-21-40-37(33-17-19-38-35-16-10-9-15-32(33)35)36-23-27-18-20-39(36,24-26(27)4-2)25-34-30-13-7-5-11-28(30)22-29-12-6-8-14-31(29)34;/h3-17,19,22,26-27,36-37H,1-2,18,20-21,23-25H2;1H/q+1;/p-1/t26?,27-,36-,37+,39+;/m0./s1
InChIKey:QOWNPAUSLGATNL-ULKPTBMMSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:325.8198
Molecular Formula:CCs2O3
SMILES:[Cs+].[Cs+].[O-]C([O-])=O
InChI:1S/CH2O3.2Cs/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2
InChIKey:FJDQFPXHSGXQBY-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:146.1098
Molecular Formula:C7H5F3
SMILES:[H]C1=CC=CC(=C1)C(F)(F)F
InChI:1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
InChIKey:GETTZEONDQJALK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:151.1195
Molecular Formula:C7H5NO3
SMILES:[H]C(=O)C1=CC=C(C=C1[H])[N+]([O-])=O
InChI:1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChIKey:BXRFQSNOROATLV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:275.2567
Molecular Formula:C14H13NO5
SMILES:C[C@@]12O[C@H](O[C@@H]1CC(=O)C=C2)c1ccc(cc1)[N+]([O-])=O
InChI:1S/C14H13NO5/c1-14-7-6-11(16)8-12(14)19-13(20-14)9-2-4-10(5-3-9)15(17)18/h2-7,12-13H,8H2,1H3/t12-,13+,14+/m1/s1
InChIKey:HSWGMHSTSLLLOB-RDBSUJKOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:275.2567
Molecular Formula:C14H13NO5
SMILES:C[C@@]12O[C@@H](O[C@@H]1CC(=O)C=C2)c1ccc(cc1)[N+]([O-])=O
InChI:1S/C14H13NO5/c1-14-7-6-11(16)8-12(14)19-13(20-14)9-2-4-10(5-3-9)15(17)18/h2-7,12-13H,8H2,1H3/t12-,13-,14+/m1/s1
InChIKey:HSWGMHSTSLLLOB-MCIONIFRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:174.1199
Molecular Formula:C8H5F3O
SMILES:[H]C(=O)C1=CC=C(C=C1)C(F)(F)F
InChI:1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H
InChIKey:BEOBZEOPTQQELP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:298.2571
Molecular Formula:C15H13F3O3
SMILES:C[C@@]12O[C@H](O[C@@H]1CC(=O)C=C2)c1ccc(cc1)C(F)(F)F
InChI:1S/C15H13F3O3/c1-14-7-6-11(19)8-12(14)20-13(21-14)9-2-4-10(5-3-9)15(16,17)18/h2-7,12-13H,8H2,1H3/t12-,13+,14+/m1/s1
InChIKey:ZLAFRIBWAJTMJB-RDBSUJKOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:298.2571
Molecular Formula:C15H13F3O3
SMILES:C[C@@]12O[C@@H](O[C@@H]1CC(=O)C=C2)c1ccc(cc1)C(F)(F)F
InChI:1S/C15H13F3O3/c1-14-7-6-11(19)8-12(14)20-13(21-14)9-2-4-10(5-3-9)15(16,17)18/h2-7,12-13H,8H2,1H3/t12-,13-,14+/m1/s1
InChIKey:ZLAFRIBWAJTMJB-MCIONIFRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:131.1314
Molecular Formula:C8H5NO
SMILES:O=CC1=CC=C(C=C1)C#N
InChI:1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
InChIKey:WZWIQYMTQZCSKI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:255.2686
Molecular Formula:C15H13NO3
SMILES:C[C@@]12O[C@H](O[C@@H]1CC(=O)C=C2)c1ccc(cc1)C#N
InChI:1S/C15H13NO3/c1-15-7-6-12(17)8-13(15)18-14(19-15)11-4-2-10(9-16)3-5-11/h2-7,13-14H,8H2,1H3/t13-,14+,15+/m1/s1
InChIKey:UWDSXHXJAPIUMS-ILXRZTDVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:255.2686
Molecular Formula:C15H13NO3
SMILES:C[C@@]12O[C@@H](O[C@@H]1CC(=O)C=C2)c1ccc(cc1)C#N
InChI:1S/C15H13NO3/c1-15-7-6-12(17)8-13(15)18-14(19-15)11-4-2-10(9-16)3-5-11/h2-7,13-14H,8H2,1H3/t13-,14-,15+/m1/s1
InChIKey:UWDSXHXJAPIUMS-KFWWJZLASA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:248.2496
Molecular Formula:C14H13FO3
SMILES:C[C@@]12O[C@H](O[C@@H]1CC(=O)C=C2)c1ccc(F)cc1
InChI:1S/C14H13FO3/c1-14-7-6-11(16)8-12(14)17-13(18-14)9-2-4-10(15)5-3-9/h2-7,12-13H,8H2,1H3/t12-,13+,14+/m1/s1
InChIKey:DJKBLYWAXSLPDF-RDBSUJKOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:248.2496
Molecular Formula:C14H13FO3
SMILES:C[C@@]12O[C@@H](O[C@@H]1CC(=O)C=C2)c1ccc(F)cc1
InChI:1S/C14H13FO3/c1-14-7-6-11(16)8-12(14)17-13(18-14)9-2-4-10(15)5-3-9/h2-7,12-13H,8H2,1H3/t12-,13-,14+/m1/s1
InChIKey:DJKBLYWAXSLPDF-MCIONIFRSA-N
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