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Methyltrioxorhenium

  1. Andrew Hudson1,
  2. Daniel Betz2,
  3. Fritz E. Kühn2,
  4. Guillermo H. Jiménez-Alemán3,
  5. Wilhelm Boland3

Published Online: 16 SEP 2013

DOI: 10.1002/047084289X.rn00017.pub3

e-EROS Encyclopedia of Reagents for Organic Synthesis

e-EROS Encyclopedia of Reagents for Organic Synthesis

How to Cite

Hudson, A., Betz, D., Kühn, F. E., Jiménez-Alemán, G. H. and Boland, W. 2013. Methyltrioxorhenium. e-EROS Encyclopedia of Reagents for Organic Synthesis. .

Author Information

  1. 1

    Wayne State University, Detroit, Michigan, USA

  2. 2

    Technische Universität München, Garching, Germany

  3. 3

    Max Planck Institute for Chemical Ecology, Jena, Germany

Publication History

  1. Published Online: 16 SEP 2013

Featured Compounds

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  1. 1 - 109
Compound Information
Drug synonym:Not Available
Molecular Weight:249.24
Molecular Formula:CH3O3Re
SMILES:C[Re](=O)(=O)=O
InChI:1S/CH3.3O.Re/h1H3;;;;
InChIKey:PQTLALPZRPFYIT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:321.302
Molecular Formula:C4H7O5Re
SMILES:CC(C)C(=O)O[Re](=O)(=O)=O
InChI:1S/C4H8O2.3O.Re/c1-3(2)4(5)6;;;;/h3H,1-2H3,(H,5,6);;;;/q;;;;+1/p-1
InChIKey:YXEXMQGCYQKOQV-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:139.488
Molecular Formula:C3H6O2Zn
SMILES:C[Zn]OC(C)=O
InChI:1S/C2H4O2.CH3.Zn/c1-2(3)4;;/h1H3,(H,3,4);1H3;/q;;+1/p-1
InChIKey:BEUQZEAGWZHFJE-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:1134.9843
Molecular Formula:C42H70O35
SMILES:OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
InChI:1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKey:WHGYBXFWUBPSRW-FOUAGVGXSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:1384.224
Molecular Formula:C43H73O38Re
SMILES:C[Re](=O)(=O)=O.OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
InChI:1S/C42H70O35.CH3.3O.Re/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;;;;;/h8-63H,1-7H2;1H3;;;;/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-;;;;;/m1...../s1
InChIKey:SVMRZOVXFXPKFW-QTVIMXQPSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:160.2124
Molecular Formula:C11H12O
SMILES:CC1(C)OC2=CC=CC=C2C=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:176.2118
Molecular Formula:C11H12O2
SMILES:CC1(C)OC2=C(C=CC=C2)C2OC12
InChI:1S/C11H12O2/c1-11(2)10-9(12-10)7-5-3-4-6-8(7)13-11/h3-6,9-10H,1-2H3
InChIKey:AXWDPRJZZIUQPF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:194.2271
Molecular Formula:C11H14O3
SMILES:CC1(C)Oc2ccccc2C(O)C1O
InChI:1S/C11H14O3/c1-11(2)10(13)9(12)7-5-3-4-6-8(7)14-11/h3-6,9-10,12-13H,1-2H3
InChIKey:XPERSQUJKVIRHQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:34.0147
Molecular Formula:H2O2
SMILES:[H]OO[H]
InChI:1S/H2O2/c1-2/h1-2H
InChIKey:MHAJPDPJQMAIIY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:82.1038
Molecular Formula:C4H6N2
SMILES:CN1C=CN=C1
InChI:1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
InChIKey:MCTWTZJPVLRJOU-UHFFFAOYSA-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:120.1916
Molecular Formula:C9H12
SMILES:CC1=CC=C(C)C(C)=C1
InChI:1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
InChIKey:GWHJZXXIDMPWGX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:150.1745
Molecular Formula:C9H10O2
SMILES:CC1=CC(=O)C(C)=C(C)C1=O
InChI:1S/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H3
InChIKey:QIXDHVDGPXBRRD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:426.7174
Molecular Formula:C30H50O
SMILES:CCCCCCCCCCCCCCCCC1(C)Oc2c(C)c(C)c(C)c(C)c2C=C1
InChI:1S/C30H50O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30(6)23-21-28-26(4)24(2)25(3)27(5)29(28)31-30/h21,23H,7-20,22H2,1-6H3
InChIKey:SKPHINUIWICKNQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:446.7055
Molecular Formula:C29H50O3
SMILES:CCCCCCCCCCCCCCCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChI:1S/C29H50O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29(5,32)22-20-26-25(4)27(30)23(2)24(3)28(26)31/h32H,6-22H2,1-5H3
InChIKey:MMRJMBZSARWOAY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:46.0684
Molecular Formula:C2H6O
SMILES:CCO
InChI:1S/C2H6O/c1-2-3/h3H,2H2,1H3
InChIKey:LFQSCWFLJHTTHZ-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: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:126.043
Molecular Formula:Na2O3S
SMILES:[Na+].[Na+].[O-]S([O-])=O
InChI:1S/2Na.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2
InChIKey:GEHJYWRUCIMESM-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:271.162
Molecular Formula:C12H8Cl2OS
SMILES:ClC1=CC=C(C=C1)S(=O)C1=CC=C(Cl)C=C1
InChI:1S/C12H8Cl2OS/c13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h1-8H
InChIKey:KJGYFISADIZFEL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:255.163
Molecular Formula:C12H8Cl2S
SMILES:ClC1=CC=C(SC2=CC=C(Cl)C=C2)C=C1
InChI:1S/C12H8Cl2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H
InChIKey:MJEPOVIWHVRBIT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:108.2132
Molecular Formula:C6H8Si
SMILES:[SiH3]C1=CC=CC=C1
InChI:1S/C6H8Si/c7-6-4-2-1-3-5-6/h1-5H,7H3
InChIKey:PARWUHTVGZSQPD-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:198.3019
Molecular Formula:C12H22O2
SMILES:COC(=O)CCCCCCCCC=C
InChI:1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
InChIKey:KISVAASFGZJBCY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:368.5506
Molecular Formula:C22H40O4
SMILES:COC(=O)CCCCCCCC\C=C\CCCCCCCCC(=O)OC
InChI:1S/C22H40O4/c1-25-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)26-2/h3-4H,5-20H2,1-2H3/b4-3+
InChIKey:WWPILJGBYYPNPS-ONEGZZNKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:28.0532
Molecular Formula:C2H4
SMILES:[H]C([H])=C([H])[H]
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:136.315
Molecular Formula:Cl2Zn
SMILES:Cl[Zn]Cl
InChI:Not Available
InChIKey:Not Available
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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: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: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: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: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:94.0699
Molecular Formula:CH6N2O3
SMILES:OO.NC(N)=O
InChI:1S/CH4N2O.H2O2/c2-1(3)4;1-2/h(H4,2,3,4);1-2H
InChIKey:AQLJVWUFPCUVLO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:120.1121
Molecular Formula:C5H4N4
SMILES:N1C=NC2=C1C=NC=N2
InChI:1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChIKey:KDCGOANMDULRCW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:168.1103
Molecular Formula:C5H4N4O3
SMILES:[O-][n+]1c[nH]c2[n+]([O-])c[n+]([O-])cc12
InChI:1S/C5H4N4O3/c10-7-1-4-5(9(12)3-7)6-2-8(4)11/h1-3,6H
InChIKey:YMQIDSRPVXAKBU-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:154.557
Molecular Formula:C5H3ClN4
SMILES:ClC1=C2NC=NC2=NC=N1
InChI:1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChIKey:ZKBQDFAWXLTYKS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:202.555
Molecular Formula:C5H3ClN4O3
SMILES:[O-][n+]1c[nH]c2[n+]([O-])c[n+]([O-])c(Cl)c12
InChI:1S/C5H3ClN4O3/c6-4-3-5(7-1-8(3)11)10(13)2-9(4)12/h1-2,7H
InChIKey:WHEWUYGTWXIXGL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:199.008
Molecular Formula:C5H3BrN4
SMILES:Brc1ncnc2[nH]cnc12
InChI:1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChIKey:CTGFGRDVWBZYNB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:247.006
Molecular Formula:C5H3BrN4O3
SMILES:[O-][n+]1c[nH]c2[n+]([O-])c[n+]([O-])c(Br)c12
InChI:1S/C5H3BrN4O3/c6-4-3-5(7-1-8(3)11)10(13)2-9(4)12/h1-2,7H
InChIKey:FZZXKYQAALYFOI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:134.1386
Molecular Formula:C6H6N4
SMILES:Cc1ncnc2[nH]cnc12
InChI:1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)
InChIKey:SYMHUEFSSMBHJA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:182.1368
Molecular Formula:C6H6N4O3
SMILES:Cc1[n+]([O-])c[n+]([O-])c2[nH]c[n+]([O-])c12
InChI:1S/C6H6N4O3/c1-4-5-6(7-2-8(5)11)10(13)3-9(4)12/h2-3,7H,1H3
InChIKey:AMOWFJZKOYQJRJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:119.124
Molecular Formula:C6H5N3
SMILES:c1cc2cncnc2[nH]1
InChI:1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)
InChIKey:JJTNLWSCFYERCK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:151.1228
Molecular Formula:C6H5N3O2
SMILES:[O-][n+]1c[n+]([O-])c2[nH]ccc2c1
InChI:1S/C6H5N3O2/c10-8-3-5-1-2-7-6(5)9(11)4-8/h1-4,7H
InChIKey:JSFGDGWRKQBYHA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:153.569
Molecular Formula:C6H4ClN3
SMILES:ClC1=C2C=CNC2=NC=N1
InChI:1S/C6H4ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10)
InChIKey:BPTCCCTWWAUJRK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:185.568
Molecular Formula:C6H4ClN3O2
SMILES:[O-][n+]1c[n+]([O-])c2[nH]ccc2c1Cl
InChI:1S/C6H4ClN3O2/c7-5-4-1-2-8-6(4)10(12)3-9(5)11/h1-3,8H
InChIKey:MUBYJHIHNVYBEF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:198.02
Molecular Formula:C6H4BrN3
SMILES:Brc1ncnc2[nH]ccc12
InChI:1S/C6H4BrN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10)
InChIKey:ZFGUUMUJFWDZAB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:230.019
Molecular Formula:C6H4BrN3O2
SMILES:[O-][n+]1c[n+]([O-])c2[nH]ccc2c1Br
InChI:1S/C6H4BrN3O2/c7-5-4-1-2-8-6(4)10(12)3-9(5)11/h1-3,8H
InChIKey:JIVDZXAQEYOCIT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:133.1506
Molecular Formula:C7H7N3
SMILES:Cc1ncnc2[nH]ccc12
InChI:1S/C7H7N3/c1-5-6-2-3-8-7(6)10-4-9-5/h2-4H,1H3,(H,8,9,10)
InChIKey:QWIAHMVNMONKCU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:165.1494
Molecular Formula:C7H7N3O2
SMILES:Cc1[n+]([O-])c[n+]([O-])c2[nH]ccc12
InChI:1S/C7H7N3O2/c1-5-6-2-3-8-7(6)10(12)4-9(5)11/h2-4,8H,1H3
InChIKey:KWIMQIZDWCRITL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:119.124
Molecular Formula:C6H5N3
SMILES:N1C=NC2=C1C=NC=C2
InChI:1S/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)
InChIKey:UBOOKRVGOBKDMM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:151.1228
Molecular Formula:C6H5N3O2
SMILES:[O-][n+]1c[nH]c2cc[n+]([O-])cc12
InChI:1S/C6H5N3O2/c10-8-2-1-5-6(3-8)9(11)4-7-5/h1-4,7H
InChIKey:GOTJJCIRNYOAAG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:153.569
Molecular Formula:C6H4ClN3
SMILES:ClC1=NC=CC2=C1N=CN2
InChI:1S/C6H4ClN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)
InChIKey:DHJMLXBBZRWBPW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:185.568
Molecular Formula:C6H4ClN3O2
SMILES:[O-][n+]1c[nH]c2cc[n+]([O-])c(Cl)c12
InChI:1S/C6H4ClN3O2/c7-6-5-4(1-2-9(6)11)8-3-10(5)12/h1-3,8H
InChIKey:ALIYPEKRYSNNDA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:198.02
Molecular Formula:C6H4BrN3
SMILES:Brc1nccc2[nH]cnc12
InChI:1S/C6H4BrN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)
InChIKey:BHRISABNDGCDRK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:230.019
Molecular Formula:C6H4BrN3O2
SMILES:[O-][n+]1c[nH]c2cc[n+]([O-])c(Br)c12
InChI:1S/C6H4BrN3O2/c7-6-5-4(1-2-9(6)11)8-3-10(5)12/h1-3,8H
InChIKey:IFFNCLKCMRWWDO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:133.1506
Molecular Formula:C7H7N3
SMILES:Cc1nccc2[nH]cnc12
InChI:1S/C7H7N3/c1-5-7-6(2-3-8-5)9-4-10-7/h2-4H,1H3,(H,9,10)
InChIKey:HEISWZKHISNNDA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:165.1494
Molecular Formula:C7H7N3O2
SMILES:Cc1[n+]([O-])ccc2[nH]c[n+]([O-])c12
InChI:1S/C7H7N3O2/c1-5-7-6(2-3-9(5)11)8-4-10(7)12/h2-4,8H,1H3
InChIKey:BNPFLETUOAHGGX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:118.1359
Molecular Formula:C7H6N2
SMILES:N1C=CC2=CN=CC=C12
InChI:1S/C7H6N2/c1-4-9-7-2-3-8-5-6(1)7/h1-5,9H
InChIKey:SRSKXJVMVSSSHB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:134.1353
Molecular Formula:C7H6N2O
SMILES:[O-][n+]1ccc2[nH]ccc2c1
InChI:1S/C7H6N2O/c10-9-4-2-7-6(5-9)1-3-8-7/h1-5,8H
InChIKey:OSDNUIVEBSXLNJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:152.581
Molecular Formula:C7H5ClN2
SMILES:ClC1=NC=CC2=C1C=CN2
InChI:1S/C7H5ClN2/c8-7-5-1-3-9-6(5)2-4-10-7/h1-4,9H
InChIKey:NGRAFQOJLPCUNE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:168.58
Molecular Formula:C7H5ClN2O
SMILES:[O-][n+]1ccc2[nH]ccc2c1Cl
InChI:1S/C7H5ClN2O/c8-7-5-1-3-9-6(5)2-4-10(7)11/h1-4,9H
InChIKey:AVICRYMTQDCUFQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:197.032
Molecular Formula:C7H5BrN2
SMILES:Brc1nccc2[nH]ccc12
InChI:1S/C7H5BrN2/c8-7-5-1-3-9-6(5)2-4-10-7/h1-4,9H
InChIKey:NSMUYOMTEILLCK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:213.031
Molecular Formula:C7H5BrN2O
SMILES:[O-][n+]1ccc2[nH]ccc2c1Br
InChI:1S/C7H5BrN2O/c8-7-5-1-3-9-6(5)2-4-10(7)11/h1-4,9H
InChIKey:KALRICLMHPIGLB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:132.1625
Molecular Formula:C8H8N2
SMILES:Cc1nccc2[nH]ccc12
InChI:1S/C8H8N2/c1-6-7-2-4-10-8(7)3-5-9-6/h2-5,10H,1H3
InChIKey:QQBGXQSMYXJUFF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:148.1619
Molecular Formula:C8H8N2O
SMILES:Cc1[n+]([O-])ccc2[nH]ccc12
InChI:1S/C8H8N2O/c1-6-7-2-4-9-8(7)3-5-10(6)11/h2-5,9H,1H3
InChIKey:HBKHCWYANVOWMR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:119.124
Molecular Formula:C6H5N3
SMILES:N1C=NC2=C1C=CC=N2
InChI:1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)
InChIKey:GAMYYCRTACQSBR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:151.1228
Molecular Formula:C6H5N3O2
SMILES:[O-][n+]1c[nH]c2[n+]([O-])cccc12
InChI:1S/C6H5N3O2/c10-8-3-1-2-5-6(8)7-4-9(5)11/h1-4,7H
InChIKey:YCVFZEIVEKCRIX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:153.569
Molecular Formula:C6H4ClN3
SMILES:ClC1=CC=NC2=C1N=CN2
InChI:1S/C6H4ClN3/c7-4-1-2-8-6-5(4)9-3-10-6/h1-3H,(H,8,9,10)
InChIKey:HAWCUEYFSQKISQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:185.568
Molecular Formula:C6H4ClN3O2
SMILES:[O-][n+]1c[nH]c2[n+]([O-])ccc(Cl)c12
InChI:1S/C6H4ClN3O2/c7-4-1-2-9(11)6-5(4)10(12)3-8-6/h1-3,8H
InChIKey:OECHEDVCTUZZIO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:198.02
Molecular Formula:C6H4BrN3
SMILES:Brc1ccnc2[nH]cnc12
InChI:1S/C6H4BrN3/c7-4-1-2-8-6-5(4)9-3-10-6/h1-3H,(H,8,9,10)
InChIKey:DEFSPWZHYXXHLB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:230.019
Molecular Formula:C6H4BrN3O2
SMILES:[O-][n+]1c[nH]c2[n+]([O-])ccc(Br)c12
InChI:1S/C6H4BrN3O2/c7-4-1-2-9(11)6-5(4)10(12)3-8-6/h1-3,8H
InChIKey:RECYDUYMPMGWIO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:133.1506
Molecular Formula:C7H7N3
SMILES:Cc1ccnc2[nH]cnc12
InChI:1S/C7H7N3/c1-5-2-3-8-7-6(5)9-4-10-7/h2-4H,1H3,(H,8,9,10)
InChIKey:BAEHKMMWUUIOJN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:165.1494
Molecular Formula:C7H7N3O2
SMILES:Cc1cc[n+]([O-])c2[nH]c[n+]([O-])c12
InChI:1S/C7H7N3O2/c1-5-2-3-9(11)7-6(5)10(12)4-8-7/h2-4,8H,1H3
InChIKey:KKSXTGFQSIHRQB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:118.1359
Molecular Formula:C7H6N2
SMILES:N1C=CC2=C1N=CC=C2
InChI:1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)
InChIKey:MVXVYAKCVDQRLW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:134.1353
Molecular Formula:C7H6N2O
SMILES:[O-][n+]1cccc2cc[nH]c12
InChI:1S/C7H6N2O/c10-9-5-1-2-6-3-4-8-7(6)9/h1-5,8H
InChIKey:ROGGVUMLTXEIDB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:152.581
Molecular Formula:C7H5ClN2
SMILES:ClC1=CC=NC2=C1C=CN2
InChI:1S/C7H5ClN2/c8-6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)
InChIKey:HNTZVGMWXCFCTA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:168.58
Molecular Formula:C7H5ClN2O
SMILES:[O-][n+]1ccc(Cl)c2cc[nH]c12
InChI:1S/C7H5ClN2O/c8-6-2-4-10(11)7-5(6)1-3-9-7/h1-4,9H
InChIKey:BBEVKNOADIMMDC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:197.032
Molecular Formula:C7H5BrN2
SMILES:BrC1=C2C=CNC2=NC=C1
InChI:1S/C7H5BrN2/c8-6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)
InChIKey:LEZHTYOQWQEBLH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:213.031
Molecular Formula:C7H5BrN2O
SMILES:[O-][n+]1ccc(Br)c2cc[nH]c12
InChI:1S/C7H5BrN2O/c8-6-2-4-10(11)7-5(6)1-3-9-7/h1-4,9H
InChIKey:HDXRRLLMIBHKSP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:132.1625
Molecular Formula:C8H8N2
SMILES:Cc1ccnc2[nH]ccc12
InChI:1S/C8H8N2/c1-6-2-4-9-8-7(6)3-5-10-8/h2-5H,1H3,(H,9,10)
InChIKey:KEBIZMQVCXHCGN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:148.1619
Molecular Formula:C8H8N2O
SMILES:Cc1cc[n+]([O-])c2[nH]ccc12
InChI:1S/C8H8N2O/c1-6-3-5-10(11)8-7(6)2-4-9-8/h2-5,9H,1H3
InChIKey:FYYJODCOZLYGJP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:118.1359
Molecular Formula:C7H6N2
SMILES:N1C=NC2=CC=CC=C12
InChI:1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
InChIKey:HYZJCKYKOHLVJF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:134.1353
Molecular Formula:C7H6N2O
SMILES:[O-][n+]1c[nH]c2ccccc12
InChI:1S/C7H6N2O/c10-9-5-8-6-3-1-2-4-7(6)9/h1-5,8H
InChIKey:YCRFRHIZRKQEAG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:152.581
Molecular Formula:C7H5ClN2
SMILES:Clc1cccc2[nH]cnc12
InChI:1S/C7H5ClN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)
InChIKey:RPYPMOKNVPZWKZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:168.58
Molecular Formula:C7H5ClN2O
SMILES:[O-][n+]1c[nH]c2cccc(Cl)c12
InChI:1S/C7H5ClN2O/c8-5-2-1-3-6-7(5)10(11)4-9-6/h1-4,9H
InChIKey:MYYQPSQASJVXKX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:197.032
Molecular Formula:C7H5BrN2
SMILES:BrC1=C2N=CNC2=CC=C1
InChI:1S/C7H5BrN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)
InChIKey:MUQFMGBYYAOIJK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:213.031
Molecular Formula:C7H5BrN2O
SMILES:[O-][n+]1c[nH]c2cccc(Br)c12
InChI:1S/C7H5BrN2O/c8-5-2-1-3-6-7(5)10(11)4-9-6/h1-4,9H
InChIKey:RZAZAVYAZUIGCU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:132.1625
Molecular Formula:C8H8N2
SMILES:CC1=C2N=CNC2=CC=C1
InChI:1S/C8H8N2/c1-6-3-2-4-7-8(6)10-5-9-7/h2-5H,1H3,(H,9,10)
InChIKey:QCXGJTGMGJOYDP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:148.1619
Molecular Formula:C8H8N2O
SMILES:Cc1cccc2[nH]c[n+]([O-])c12
InChI:1S/C8H8N2O/c1-6-3-2-4-7-8(6)10(11)5-9-7/h2-5,9H,1H3
InChIKey:DLTWGCSOBOEPHX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:154.2493
Molecular Formula:C10H18O
SMILES:CC(C)(C)C1CCC(=O)CC1
InChI:1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
InChIKey:YKFKEYKJGVSEIX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:204.2634
Molecular Formula:C10H20O4
SMILES:CC(C)(C)C1CCC(CC1)(OO)OO
InChI:1S/C10H20O4/c1-9(2,3)8-4-6-10(13-11,14-12)7-5-8/h8,11-12H,4-7H2,1-3H3
InChIKey:LWGYYSIEPWXJMS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:374.5121
Molecular Formula:C20H38O6
SMILES:CC(C)(C)C1CCC(CC1)(OO)OOC1(CCC(CC1)C(C)(C)C)OO
InChI:1S/C20H38O6/c1-17(2,3)15-7-11-19(23-21,12-8-15)25-26-20(24-22)13-9-16(10-14-20)18(4,5)6/h15-16,21-22H,7-14H2,1-6H3
InChIKey:ZQRZVHBHJPLIFK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:316.0158
Molecular Formula:C8H4F3IO2
SMILES:FC(F)(F)[I]1OC(=O)C2=C1C=CC=C2
InChI:Not Available
InChIKey:Not Available
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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:330.0855
Molecular Formula:C10H10F3IO
SMILES:CC1(C)O[I](C2=C1C=CC=C2)C(F)(F)F
InChI:Not Available
InChIKey:Not Available
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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: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: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: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: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: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: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:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
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Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
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Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
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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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Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
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Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
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