Standard Article

Dichlorobis(cyclopentadienyl)titanium

  1. Ahmad F. Houri1,
  2. Amir H. Hoveyda1,
  3. Delia Miguel2,
  4. Araceli G. Campaña2,
  5. José Justicia2,
  6. Juan M. Cuerva2

Published Online: 16 SEP 2013

DOI: 10.1002/047084289X.rd090m.pub2

e-EROS Encyclopedia of Reagents for Organic Synthesis

e-EROS Encyclopedia of Reagents for Organic Synthesis

How to Cite

Houri, A. F., Hoveyda, A. H., Miguel, D., Campaña, A. G., Justicia, J. and Cuerva, J. M. 2013. Dichlorobis(cyclopentadienyl)titanium. e-EROS Encyclopedia of Reagents for Organic Synthesis. .

Author Information

  1. 1

    Boston College, Chestnut Hill, MA, USA

  2. 2

    University of Granada, Granada, Spain

Publication History

  1. Published Online: 16 SEP 2013

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  1. 1 - 230
Compound Information
Drug synonym:Not Available
Molecular Weight:112.1696
Molecular Formula:C7H12O
SMILES:CCCCC#CCO
InChI:1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3
InChIKey:OGDYROFIIXDTQK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:141.939
Molecular Formula:CH3I
SMILES:CI
InChI:1S/CH3I/c1-2/h1H3
InChIKey:INQOMBQAUSQDDS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:128.212
Molecular Formula:C8H16O
SMILES:CCCC\C(C)=C/CO
InChI:1S/C8H16O/c1-3-4-5-8(2)6-7-9/h6,9H,3-5,7H2,1-2H3/b8-6-
InChIKey:IIFRHZRUHAELRO-VURMDHGXSA-N
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Compound Information
Drug synonym:dichlorotitanocene, titanocene dichloride
Molecular Weight:248.959
Molecular Formula:C10H10Cl2Ti
SMILES:Cl[Ti]Cl.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1
InChI:1S/2C5H10.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H2;2*1H;/q;;;;+2/p-2
InChIKey:UPQNXBCFKDPPEC-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:116.872
Molecular Formula:C4H9ClMg
SMILES:CC(C)C[Mg]Cl
InChI:1S/C4H9.ClH.Mg/c1-4(2)3;;/h4H,1H2,2-3H3;1H;/q;;+1/p-1
InChIKey:YUPZOKFCNKSJTR-UHFFFAOYSA-M
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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:44.0095
Molecular Formula:CO2
SMILES:O=C=O
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:18.0153
Molecular Formula:H2O
SMILES:[H]O[H]
InChI:1S/H2O/h1H2
InChIKey:XLYOFNOQVPJJNP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:126.1962
Molecular Formula:C8H14O
SMILES:OC1(CCCCC1)C=C
InChI:1S/C8H14O/c1-2-8(9)6-4-3-5-7-8/h2,9H,1,3-7H2
InChIKey:ZXKHOVDDJMJXQP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:154.2063
Molecular Formula:C9H14O2
SMILES:O=C1CCC2(CCCCC2)O1
InChI:1S/C9H14O2/c10-8-4-7-9(11-8)5-2-1-3-6-9/h1-7H2
InChIKey:QYNYVJFXPJUEMW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:88.819
Molecular Formula:C2H5ClMg
SMILES:CC[Mg]Cl
InChI:1S/C2H5.ClH.Mg/c1-2;;/h1H2,2H3;1H;/q;;+1/p-1
InChIKey:ZWNJJACKPNTXHY-UHFFFAOYSA-M
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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:68.117
Molecular Formula:C5H8
SMILES:CC(=C)C=C
InChI:1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
InChIKey:RRHGJUQNOFWUDK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:128.883
Molecular Formula:C5H9ClMg
SMILES:C\C=C(/C)C[Mg]Cl
InChI:1S/C5H9.ClH.Mg/c1-4-5(2)3;;/h4H,2H2,1,3H3;1H;/q;;+1/p-1/b5-4-;;
InChIKey:POBCSRYICWKGDE-WNCVTPEDSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:102.846
Molecular Formula:C3H7ClMg
SMILES:CCC[Mg]Cl
InChI:1S/C3H7.ClH.Mg/c1-3-2;;/h1,3H2,2H3;1H;/q;;+1/p-1
InChIKey:AMXVKMXLDJXAPM-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:130.1849
Molecular Formula:C7H14O2
SMILES:CCCCCCC(O)=O
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:114.1855
Molecular Formula:C7H14O
SMILES:CCCCCCC=O
InChI:Not Available
InChIKey:Not Available
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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:88.1051
Molecular Formula:C4H8O2
SMILES:CCC(=O)OC
InChI:1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3
InChIKey:RJUFJBKOKNCXHH-UHFFFAOYSA-N
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Compound Information
Drug synonym:1‐propanol, propyl alcohol
Molecular Weight:60.095
Molecular Formula:C3H8O
SMILES:CCCO
InChI:1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
InChIKey:BDERNNFJNOPAEC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:116.2013
Molecular Formula:C7H16O
SMILES:[H]C(O)(CC)CC(C)C
InChI:1S/C7H16O/c1-4-7(8)5-6(2)3/h6-8H,4-5H2,1-3H3
InChIKey:RGCZULIFYUPTAR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:243.967
Molecular Formula:C6H12Br2
SMILES:CCCC(Br)C(C)Br
InChI:1S/C6H12Br2/c1-3-4-6(8)5(2)7/h5-6H,3-4H2,1-2H3
InChIKey:CHNCACSQVNDLSU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:84.1595
Molecular Formula:C6H12
SMILES:CCC\C=C\C
InChI:1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKey:RYPKRALMXUUNKS-HWKANZROSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:65.409
Molecular Formula:Zn
SMILES:[Zn]
InChI:1S/Zn
InChIKey:HCHKCACWOHOZIP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:161.04
Molecular Formula:C6H9Br
SMILES:BrC1CCCC=C1
InChI:1S/C6H9Br/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2
InChIKey:AJKDUJRRWLQXHM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:162.2713
Molecular Formula:C12H18
SMILES:C1CC=CC(C1)C1CCCC=C1
InChI:1S/C12H18/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3,5,7,9,11-12H,1-2,4,6,8,10H2
InChIKey:HFROTUORNFZKSE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:136.975
Molecular Formula:C3H5BrO
SMILES:CC(=O)CBr
InChI:1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3
InChIKey:VQFAIAKCILWQPZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:58.0791
Molecular Formula:C3H6O
SMILES:CC(C)=O
InChI:1S/C3H6O/c1-3(2)4/h1-2H3
InChIKey:CSCPPACGZOOCGX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:191.453
Molecular Formula:C6H4BrCl
SMILES:ClC1=CC=C(Br)C=C1
InChI:1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H
InChIKey:NHDODQWIKUYWMW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:112.557
Molecular Formula:C6H5Cl
SMILES:ClC1=CC=CC=C1
InChI:1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
InChIKey:MVPPADPHJFYWMZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:102.846
Molecular Formula:C3H7ClMg
SMILES:CC(C)[Mg]Cl
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:70.0898
Molecular Formula:C4H6O
SMILES:CC(=C)C=O
InChI:1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3
InChIKey:STNJBCKSHOAVAJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:142.1956
Molecular Formula:C8H14O2
SMILES:CC(=C)[C@H](O)[C@@H](O)C(C)=C
InChI:1S/C8H14O2/c1-5(2)7(9)8(10)6(3)4/h7-10H,1,3H2,2,4H3/t7-,8-/m0/s1
InChIKey:DXPGGBHPAUGULX-YUMQZZPRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:142.1956
Molecular Formula:C8H14O2
SMILES:CC(=C)[C@@H](O)[C@@H](O)C(C)=C
InChI:1S/C8H14O2/c1-5(2)7(9)8(10)6(3)4/h7-10H,1,3H2,2,4H3/t7-,8+
InChIKey:DXPGGBHPAUGULX-OCAPTIKFSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:248.186
Molecular Formula:C15H20Ti
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.C[C@@H]1C[Ti][C@@H]1C
InChI:1S/3C5H10.Ti/c2*1-2-4-5-3-1;1-4-5(2)3;/h2*1-5H2;4-5H,2H2,1,3H3;/t;;5-;/m..0./s1
InChIKey:IVOLIVRMBOUHOF-BAHCQAMFSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:501.995
Molecular Formula:C15H20I2Ti
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.C[C@H](CI)[C@@H](C)[Ti]I
InChI:1S/C5H10I.2C5H10.HI.Ti/c1-3-5(2)4-6;2*1-2-4-5-3-1;;/h3,5H,4H2,1-2H3;2*1-5H2;1H;/q;;;;+1/p-1/t5-;;;;/m0..../s1
InChIKey:HVNQQRMCSIKZME-OUTKXMMCSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:253.80894
Molecular Formula:I2
SMILES:II
InChI:1S/I2/c1-2
InChIKey:PNDPGZBMCMUPRI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:70.1329
Molecular Formula:C5H10
SMILES:C[C@H]1C[C@H]1C
InChI:1S/C5H10/c1-4-3-5(4)2/h4-5H,3H2,1-2H3/t4-,5+
InChIKey:VKJLDXGFBJBTRQ-SYDPRGILSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:70.1329
Molecular Formula:C5H10
SMILES:C[C@H]1C[C@@H]1C
InChI:1S/C5H10/c1-4-3-5(4)2/h4-5H,3H2,1-2H3/t4-,5-/m0/s1
InChIKey:VKJLDXGFBJBTRQ-WHFBIAKZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:182.3779
Molecular Formula:C11H22Si
SMILES:CCCCCCC#C[Si](C)(C)C
InChI:1S/C11H22Si/c1-5-6-7-8-9-10-11-12(2,3)4/h5-9H2,1-4H3
InChIKey:RPNIKWRXCAOXLD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:92.504
Molecular Formula:C2H6AlCl
SMILES:C[Al](C)Cl
InChI:1S/2CH3.Al.ClH/h2*1H3;;1H/q;;+1;/p-1
InChIKey:JGHYBJVUQGTEEB-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:199.4265
Molecular Formula:C12H26Si
SMILES:[2H]\C(=C(/C)CCCCCC)[Si](C)(C)C
InChI:Not Available
InChIKey:Not Available
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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:41.0033
Molecular Formula:HNaO
SMILES:[Na+].[O-][2H]
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:20.0276
Molecular Formula:H2O
SMILES:[2H]O[2H]
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:70.1329
Molecular Formula:C5H10
SMILES:CCCC=C
InChI:1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3
InChIKey:YWAKXRMUMFPDSH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:72.0851
Molecular Formula:C3H9Al
SMILES:C[Al](C)C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:84.1595
Molecular Formula:C6H12
SMILES:CCCC(C)=C
InChI:1S/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3
InChIKey:WWUVJRULCWHUSA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:215.414
Molecular Formula:C8H15BrMg
SMILES:CC(CCCC[Mg]Br)C=C
InChI:1S/C8H15.BrH.Mg/c1-4-6-7-8(3)5-2;;/h5,8H,1-2,4,6-7H2,3H3;1H;/q;;+1/p-1
InChIKey:FRWYRSJJQYJMPH-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:112.2126
Molecular Formula:C8H16
SMILES:[H][C@@]1(C)CCCC[C@@]1([H])C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:112.2126
Molecular Formula:C8H16
SMILES:C[C@H]1CCCC[C@H]1C
InChI:1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKey:KVZJLSYJROEPSQ-OCAPTIKFSA-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:126.949
Molecular Formula:C2H5AlCl2
SMILES:CC[Al](Cl)Cl
InChI:1S/C2H5.Al.2ClH/c1-2;;;/h1H2,2H3;;2*1H/q;+2;;/p-2
InChIKey:UAIZDWNSWGTKFZ-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:252.3062
Molecular Formula:C14H20O4
SMILES:CCOC(=O)C(CC=C)(CC#CC)C(=O)OCC
InChI:1S/C14H20O4/c1-5-9-11-14(10-6-2,12(15)17-7-3)13(16)18-8-4/h6H,2,7-8,10-11H2,1,3-4H3
InChIKey:SGFYOGIBQCOXPJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:28.0101
Molecular Formula:CO
SMILES:[C-]#[O+]
InChI:1S/CO/c1-2
InChIKey:UGFAIRIUMAVXCW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:294.3429
Molecular Formula:C16H22O5
SMILES:CCOC(=O)C1(CCC2CC(=O)C(C)=C2C1)C(=O)OCC
InChI:1S/C16H22O5/c1-4-20-14(18)16(15(19)21-5-2)7-6-11-8-13(17)10(3)12(11)9-16/h11H,4-9H2,1-3H3
InChIKey:IJQWMYRTMDGGOM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:292.282
Molecular Formula:C18H28Ti
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.CCCC[Ti]CCCC
InChI:1S/2C5H10.2C4H9.Ti/c2*1-2-4-5-3-1;2*1-3-4-2;/h2*1-5H2;2*1,3-4H2,2H3;
InChIKey:FTUOGIOBDRUESX-UHFFFAOYSA-N
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Compound Information
Drug synonym:trichloromethane
Molecular Weight:119.378
Molecular Formula:CHCl3
SMILES:ClC(Cl)Cl
InChI:1S/CHCl3/c2-1(3)4/h1H
InChIKey:HEDRZPFGACZZDS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:152.2334
Molecular Formula:C10H16O
SMILES:C=CCCC1CCCC11CO1
InChI:1S/C10H16O/c1-2-3-5-9-6-4-7-10(9)8-11-10/h2,9H,1,3-8H2
InChIKey:AHZCCCQGLRYRKI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:213.506
Molecular Formula:C10H10ClTi
SMILES:Cl[Ti].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1
InChI:1S/2C5H10.ClH.Ti/c2*1-2-4-5-3-1;;/h2*1-5H2;1H;/q;;;+1/p-1
InChIKey:QYXNZGBQFZOMOV-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:579.246
Molecular Formula:C30H36Cl2OTi2
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[H][C@@]12CCC[C@]1(CO[Ti]Cl)[C@@H](C[Ti]Cl)CC2
InChI:1S/C10H16O.4C5H10.2ClH.2Ti/c1-8-4-5-9-3-2-6-10(8,9)7-11;4*1-2-4-5-3-1;;;;/h8-9H,1-7H2;4*1-5H2;2*1H;;/q-1;;;;;;;+1;+2/p-2/t8-,9-,10-;;;;;;;;/m0......../s1
InChIKey:GZKKTOARJCCKBM-YVQAJZRPSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:579.246
Molecular Formula:C30H36Cl2OTi2
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[H][C@@]12CCC[C@]1(CO[Ti]Cl)[C@H](C[Ti]Cl)CC2
InChI:1S/C10H16O.4C5H10.2ClH.2Ti/c1-8-4-5-9-3-2-6-10(8,9)7-11;4*1-2-4-5-3-1;;;;/h8-9H,1-7H2;4*1-5H2;2*1H;;/q-1;;;;;;;+1;+2/p-2/t8-,9+,10+;;;;;;;;/m1......../s1
InChIKey:GZKKTOARJCCKBM-GFXSGAAUSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:82.1436
Molecular Formula:C6H10
SMILES:C=CCCC=C
InChI:1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2
InChIKey:PYGSKMBEVAICCR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:82.1436
Molecular Formula:C6H10
SMILES:C=C1CCCC1
InChI:1S/C6H10/c1-6-4-2-3-5-6/h1-5H2
InChIKey:NFJPEKRRHIYYES-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:147.297
Molecular Formula:C3H7BrMg
SMILES:CC(C)[Mg]Br
InChI:1S/C3H7.BrH.Mg/c1-3-2;;/h3H,1-2H3;1H;/q;;+1/p-1
InChIKey:UCJIVFREPMUZDC-UHFFFAOYSA-M
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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:22.98976928
Molecular Formula:Na
SMILES:[Na+:1]
InChI:1S/Na/q+1
InChIKey:FKNQFGJONOIPTF-UHFFFAOYSA-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: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:142.218
Molecular Formula:C8H19Al
SMILES:[H][Al](CC(C)C)CC(C)C
InChI:1S/2C4H9.Al.H/c2*1-4(2)3;;/h2*4H,1H2,2-3H3;;
InChIKey:AZWXAPCAJCYGIA-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:266.694
Molecular Formula:AlBr3
SMILES:Br[Al](Br)Br
InChI:1S/Al.3BrH/h;3*1H/q+3;;;/p-3
InChIKey:PQLAYKMGZDUDLQ-UHFFFAOYSA-K
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Compound Information
Drug synonym:Not Available
Molecular Weight:660.7961
Molecular Formula:C45H40O5
SMILES:CO[C@@]1(COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)OC(COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C2OC12
InChI:1S/C45H40O5/c1-46-43(33-48-45(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39)42-41(49-42)40(50-43)32-47-44(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36/h2-31,40-42H,32-33H2,1H3/t40?,41?,42?,43-/m0/s1
InChIKey:OOYSCBMXSCFBFV-OZDUPFMASA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:644.7967
Molecular Formula:C45H40O4
SMILES:CO[C@@]1(COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)OC(COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1
InChI:1S/C45H40O4/c1-46-43(35-48-45(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41)33-32-42(49-43)34-47-44(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38/h2-33,42H,34-35H2,1H3/t42?,43-/m1/s1
InChIKey:NJYNZEUPNZAJML-XFCPCMSTSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:662.812
Molecular Formula:C45H42O5
SMILES:CO[C@@]1(COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)OC(COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)CC1O
InChI:1S/C45H42O5/c1-47-43(34-49-45(38-26-14-5-15-27-38,39-28-16-6-17-29-39)40-30-18-7-19-31-40)42(46)32-41(50-43)33-48-44(35-20-8-2-9-21-35,36-22-10-3-11-23-36)37-24-12-4-13-25-37/h2-31,41-42,46H,32-34H2,1H3/t41?,42?,43-/m0/s1
InChIKey:VCHFWKOHELZVOX-VFLVHKEISA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:80.1277
Molecular Formula:C6H8
SMILES:C1CC=CC=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:233.152
Molecular Formula:C14H17Ti
SMILES:[Ti].[CH2][CH][CH]C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1
InChI:1S/2C5H10.C4H10.Ti/c2*1-2-4-5-3-1;1-3-4-2;/h2*1-5H2;3-4H2,1-2H3;
InChIKey:JIKFHIGXKZIBTF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:58.0791
Molecular Formula:C3H6O
SMILES:[H]C(=O)CC
InChI:1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
InChIKey:NBBJYMSMWIIQGU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:114.1855
Molecular Formula:C7H14O
SMILES:CC[C@H](O)[C@H](C)C=C
InChI:1S/C7H14O/c1-4-6(3)7(8)5-2/h4,6-8H,1,5H2,2-3H3/t6-,7+/m1/s1
InChIKey:YWGKPAFCGIHQIM-RQJHMYQMSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:114.1855
Molecular Formula:C7H14O
SMILES:CC[C@H](O)[C@@H](C)C=C
InChI:1S/C7H14O/c1-4-6(3)7(8)5-2/h4,6-8H,1,5H2,2-3H3/t6-,7-/m0/s1
InChIKey:YWGKPAFCGIHQIM-BQBZGAKWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:363.487
Molecular Formula:C19H31Si2Ti
SMILES:[Ti].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.C[Si](C)(C)[CH][CH][CH][Si](C)(C)C
InChI:1S/C9H24Si2.2C5H10.Ti/c1-10(2,3)8-7-9-11(4,5)6;2*1-2-4-5-3-1;/h7-9H2,1-6H3;2*1-5H2;
InChIKey:AVWMGZYTUCREKM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:244.5211
Molecular Formula:C12H28OSi2
SMILES:CC[C@@H](O)[C@H](\C=C\[Si](C)(C)C)[Si](C)(C)C
InChI:1S/C12H28OSi2/c1-8-11(13)12(15(5,6)7)9-10-14(2,3)4/h9-13H,8H2,1-7H3/b10-9+/t11-,12+/m1/s1
InChIKey:SYIXCDPUHCQEMX-ZGFRAZBVSA-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:70.0898
Molecular Formula:C4H6O
SMILES:CC(=O)C=C
InChI:1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
InChIKey:FUSUHKVFWTUUBE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:138.2069
Molecular Formula:C9H14O
SMILES:CC1CC(CC=C1)C(C)=O
InChI:1S/C9H14O/c1-7-4-3-5-9(6-7)8(2)10/h3-4,7,9H,5-6H2,1-2H3
InChIKey:SMFFYCMTESNKHN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:86.945
Molecular Formula:CH2Cl2
SMILES:[2H]C([2H])(Cl)Cl
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:174.1944
Molecular Formula:C8H14O4
SMILES:CCOC(=O)CC1(C)OCCO1
InChI:1S/C8H14O4/c1-3-10-7(9)6-8(2)11-4-5-12-8/h3-6H2,1-2H3
InChIKey:XWEOGMYZFCHQNT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:284.584
Molecular Formula:C13H18AlClTi
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.C[Al](C)C[Ti]Cl
InChI:1S/2C5H10.2CH3.CH2.Al.ClH.Ti/c2*1-2-4-5-3-1;;;;;;/h2*1-5H2;2*1H3;1H2;;1H;/q;;;;;;;+1/p-1
InChIKey:MMOKJTXHVQYNFD-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:172.2215
Molecular Formula:C9H16O3
SMILES:CCOC(=C)CC1(C)OCCO1
InChI:1S/C9H16O3/c1-4-10-8(2)7-9(3)11-5-6-12-9/h2,4-7H2,1,3H3
InChIKey:VNWHDWWIWOLKEH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:68.117
Molecular Formula:C5H8
SMILES:CC(C)=C=C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:138.2069
Molecular Formula:C9H14O
SMILES:[CH3:9][C:4]1=[CH:5][C:6](=[O:7])[CH2:1][C:2]([CH3:8])([CH3:10])[CH2:3]1
InChI:1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChIKey:HJOVHMDZYOCNQW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:176.2979
Molecular Formula:C13H20
SMILES:CC(C)=C=C1CC(C)(C)CC(C)=C1
InChI:1S/C13H20/c1-10(2)6-12-7-11(3)8-13(4,5)9-12/h7H,8-9H2,1-5H3
InChIKey:VKQBIWMCCNCCAS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:248.186
Molecular Formula:C15H20Ti
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.CC1(C)C[Ti]C1
InChI:1S/3C5H10.Ti/c2*1-2-4-5-3-1;1-5(2,3)4;/h2*1-5H2;1-2H2,3-4H3;
InChIKey:NFUMJSZIIBFNCS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:186.2927
Molecular Formula:C14H18
SMILES:CCCCCCC#CC1=CC=CC=C1
InChI:1S/C14H18/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6H2,1H3
InChIKey:YVCYLGYUDUYFQZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:161.323
Molecular Formula:C4H9BrMg
SMILES:CC(C)C[Mg]Br
InChI:1S/C4H9.BrH.Mg/c1-4(2)3;;/h4H,1H2,2-3H3;1H;/q;;+1/p-1
InChIKey:CMWBEISSZHZIMU-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:210.056
Molecular Formula:C6H11I
SMILES:CCCC\C=C\I
InChI:1S/C6H11I/c1-2-3-4-5-6-7/h5-6H,2-4H2,1H3/b6-5+
InChIKey:TUAPXMNNQGXDDV-AATRIKPKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:270.4522
Molecular Formula:C20H30
SMILES:CCCCCC\C=C(\C=C\CCCC)/c1ccccc1
InChI:1S/C20H30/c1-3-5-7-9-12-16-19(15-11-8-6-4-2)20-17-13-10-14-18-20/h10-11,13-18H,3-9,12H2,1-2H3/b15-11+,19-16-
InChIKey:LTBNVZDWWTYEAO-XVBUCMPBSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:1155.56
Molecular Formula:C72H60P4Pd
SMILES:[Pd].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/4C18H15P.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4*1-15H;
InChIKey:NFHFRUOZVGFOOS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:142.314
Molecular Formula:C8H18Si
SMILES:CC[Si](CC)(CC)C=C
InChI:1S/C8H18Si/c1-5-9(6-2,7-3)8-4/h5H,1,6-8H2,2-4H3
InChIKey:HBWGDHDXAMFADB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:163.056
Molecular Formula:C6H11Br
SMILES:BrC1CCCCC1
InChI:1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2
InChIKey:AQNQQHJNRPDOQV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:285.224
Molecular Formula:C14H29ClMgSi
SMILES:CC[Si](CC)(CC)C(CC1CCCCC1)[Mg]Cl
InChI:1S/C14H29Si.ClH.Mg/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14;;/h13-14H,4-12H2,1-3H3;1H;/q;;+1/p-1
InChIKey:NRXNVALNMHLHLN-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:116.872
Molecular Formula:C4H9ClMg
SMILES:CCCC[Mg]Cl
InChI:1S/C4H9.ClH.Mg/c1-3-4-2;;/h1,3-4H2,2H3;1H;/q;;+1/p-1
InChIKey:UUNGXYVLXYGZKH-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:188.2655
Molecular Formula:C13H16O
SMILES:CC#CCCCOCc1ccccc1
InChI:1S/C13H16O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1H3
InChIKey:NRFOBSPSDPSUNS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:190.2814
Molecular Formula:C13H18O
SMILES:C\C=C/CCCOCc1ccccc1
InChI:1S/C13H18O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h2-3,5-7,9-10H,4,8,11-12H2,1H3/b3-2-
InChIKey:FHFXVMBXVVBGCY-IHWYPQMZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:37.954
Molecular Formula:AlH4Li
SMILES:[Li+].[H][Al-]([H])([H])[H]
InChI:1S/Al.Li.4H/q-1;+1;;;;
InChIKey:OCZDCIYGECBNKL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:339.407
Molecular Formula:C16H21NO5S
SMILES:CCOC(=O)OC\C=C\CN(CC=C)S(=O)(=O)c1ccccc1
InChI:1S/C16H21NO5S/c1-3-12-17(13-8-9-14-22-16(18)21-4-2)23(19,20)15-10-6-5-7-11-15/h3,5-11H,1,4,12-14H2,2H3/b9-8+
InChIKey:PXBSLRBHEQQFTH-CMDGGOBGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:251.345
Molecular Formula:C13H17NO2S
SMILES:C[C@H]1CN(C[C@H]1C=C)S(=O)(=O)c1ccccc1
InChI:1S/C13H17NO2S/c1-3-12-10-14(9-11(12)2)17(15,16)13-7-5-4-6-8-13/h3-8,11-12H,1,9-10H2,2H3/t11-,12+/m0/s1
InChIKey:MMJFCASRLIFWLP-NWDGAFQWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:654.17
Molecular Formula:C36H30Cl2NiP2
SMILES:Cl[Ni]Cl.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/2C18H15P.2ClH.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h2*1-15H;2*1H;/q;;;;+2/p-2
InChIKey:ZBRJXVVKPBZPAN-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:372.3671
Molecular Formula:C17H24O9
SMILES:CCOC(=O)OC\C=C\CC(C\C=C\C(=O)OC)(C(=O)OC)C(=O)OC
InChI:1S/C17H24O9/c1-5-25-16(21)26-12-7-6-10-17(14(19)23-3,15(20)24-4)11-8-9-13(18)22-2/h6-9H,5,10-12H2,1-4H3/b7-6+,9-8+
InChIKey:AEJCHMXKEFIAQS-BLHCBFLLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:284.305
Molecular Formula:C14H20O6
SMILES:COC(=O)C[C@H]1CC(C[C@H]1C=C)(C(=O)OC)C(=O)OC
InChI:1S/C14H20O6/c1-5-9-7-14(12(16)19-3,13(17)20-4)8-10(9)6-11(15)18-2/h5,9-10H,1,6-8H2,2-4H3/t9-,10+/m1/s1
InChIKey:YWKVFOIRIMJJTD-ZJUUUORDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:284.305
Molecular Formula:C14H20O6
SMILES:COC(=O)C[C@@H]1CC(C[C@H]1C=C)(C(=O)OC)C(=O)OC
InChI:1S/C14H20O6/c1-5-9-7-14(12(16)19-3,13(17)20-4)8-10(9)6-11(15)18-2/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m1/s1
InChIKey:YWKVFOIRIMJJTD-NXEZZACHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:701.9
Molecular Formula:C36H30Cl2P2Pd
SMILES:Cl[Pd]Cl.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/2C18H15P.2ClH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h2*1-15H;2*1H;/q;;;;+2/p-2
InChIKey:YNHIGQDRGKUECZ-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:132.1592
Molecular Formula:C9H8O
SMILES:OCC#CC1=CC=CC=C1
InChI:1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2
InChIKey:NITUNGCLDSFVDL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:134.1751
Molecular Formula:C9H10O
SMILES:OC\C=C\C1=CC=CC=C1
InChI:1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
InChIKey:OOCCDEMITAIZTP-QPJJXVBHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:54.938045
Molecular Formula:Mn
SMILES:[Mn]
InChI:1S/Mn
InChIKey:PWHULOQIROXLJO-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:206.2378
Molecular Formula:C12H14O3
SMILES:COC(=O)CCCC(=O)C1=CC=CC=C1
InChI:1S/C12H14O3/c1-15-12(14)9-5-8-11(13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKey:GRIWFUFDJOESIC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:208.2536
Molecular Formula:C12H16O3
SMILES:COC(=O)CCCC(O)c1ccccc1
InChI:1S/C12H16O3/c1-15-12(14)9-5-8-11(13)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3
InChIKey:HOGIOKMCGZJACN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:151.2056
Molecular Formula:C9H13NO
SMILES:CC(C)(C)C1=CC=[N+]([O-])C=C1
InChI:1S/C9H13NO/c1-9(2,3)8-4-6-10(11)7-5-8/h4-7H,1-3H3
InChIKey:CMFQXPIZAKBRCG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:135.2062
Molecular Formula:C9H13N
SMILES:CC(C)(C)C1=CC=NC=C1
InChI:1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3
InChIKey:YSHMQTRICHYLGF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:114.818
Molecular Formula:In
SMILES:[In]
InChI:1S/In.3H
InChIKey:CXQHBGCUHODCNP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:198.2158
Molecular Formula:C10H14O4
SMILES:COC1=CC(CO)=CC(OC)=C1OC
InChI:1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3
InChIKey:QPHLRCUCFDXGLY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:182.2164
Molecular Formula:C10H14O3
SMILES:COc1cc(C)cc(OC)c1OC
InChI:1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3
InChIKey:KCIZTNZGSBSSRM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:264.403
Molecular Formula:C17H28O2
SMILES:CC(C)=CCCC(C)=CCCC(C)(OC(C)=O)C=C
InChI:1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+
InChIKey:PRNJXUQTUSFYLV-NTCAYCPXSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:206.3669
Molecular Formula:C15H26
SMILES:CC(CCC=C(C)CCC=C(C)C)C=C
InChI:1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12,14H,1,7-8,10-11H2,2-5H3/b15-12+
InChIKey:YSNRTFFURISHOU-NTCAYCPXSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:206.3669
Molecular Formula:C15H26
SMILES:C\C=C(/C)CCC=C(C)CCC=C(C)C
InChI:1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+
InChIKey:JXBSHSBNOVLGHF-BUJBXKITSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:177.33
Molecular Formula:Cl2Pd
SMILES:Cl[Pd]Cl
InChI:1S/2ClH.Pd/h2*1H;/q;;+2/p-2
InChIKey:PIBWKRNGBLPSSY-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:262.2855
Molecular Formula:C18H15P
SMILES:C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKey:RIOQSEWOXXDEQQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:352.064
Molecular Formula:C15H12Br2
SMILES:[Br:17][C:15]1([Br:16])[CH2:13][C:14]1([C:1]1=[CH:2][CH:3]=[CH:4][CH:5]=[CH:6]1)[C:7]1=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]1
InChI:1S/C15H12Br2/c16-15(17)11-14(15,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
InChIKey:QHZSIIJMQUCZGT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:194.2717
Molecular Formula:C15H14
SMILES:[CH2:2]1[CH2:15][C:1]1([C:3]1=[CH:8][CH:7]=[CH:6][CH:5]=[CH:4]1)[C:9]1=[CH:14][CH:13]=[CH:12][CH:11]=[CH:10]1
InChI:1S/C15H14/c1-3-7-13(8-4-1)15(11-12-15)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey:YHPLHTWUZJURAM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:21.784
Molecular Formula:BH4Li
SMILES:[Li+].[H][B-]([H])([H])[H]
InChI:1S/BH4.Li/h1H4;/q-1;+1
InChIKey:UUKMSDRCXNLYOO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:190.2384
Molecular Formula:C12H14O2
SMILES:CC(=O)CCCC(=O)C1=CC=CC=C1
InChI:1S/C12H14O2/c1-10(13)6-5-9-12(14)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9H2,1H3
InChIKey:SKIYUUSLSVEHAQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:192.2542
Molecular Formula:C12H16O2
SMILES:CC1(O)CCCC1(O)c1ccccc1
InChI:1S/C12H16O2/c1-11(13)8-5-9-12(11,14)10-6-3-2-4-7-10/h2-4,6-7,13-14H,5,8-9H2,1H3
InChIKey:AGKGSSYFQDKMDA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:121.1796
Molecular Formula:C8H11N
SMILES:CC1=CC(C)=NC(C)=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:108.642
Molecular Formula:C3H9ClSi
SMILES:C[Si](C)(C)Cl
InChI:1S/C3H9ClSi/c1-5(2,3)4/h1-3H3
InChIKey:IJOOHPMOJXWVHK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:134.1751
Molecular Formula:C9H10O
SMILES:[H]C(=O)CCC1=CC=CC=C1
InChI:1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
InChIKey:YGCZTXZTJXYWCO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:152.2334
Molecular Formula:C10H16O
SMILES:CC(C)=CCC\C(C)=C/C=O
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:288.4244
Molecular Formula:C19H28O2
SMILES:CC(C)=CCC[C@@]1(C)CC(O)O[C@@H]1CCc1ccccc1
InChI:1S/C19H28O2/c1-15(2)8-7-13-19(3)14-18(20)21-17(19)12-11-16-9-5-4-6-10-16/h4-6,8-10,17-18,20H,7,11-14H2,1-3H3/t17-,18?,19+/m1/s1
InChIKey:ARBOVKINAFPUGM-KGNCLDLBSA-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: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
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:214.3013
Molecular Formula:C12H22O3
SMILES:CC(CCOC(C)=O)CCC1OC1(C)C
InChI:1S/C12H22O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h9,11H,5-8H2,1-4H3
InChIKey:MRGMCVIMBUZMEC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:214.3013
Molecular Formula:C12H22O3
SMILES:CC(CCOC(C)=O)CCC(O)C(C)=C
InChI:1S/C12H22O3/c1-9(2)12(14)6-5-10(3)7-8-15-11(4)13/h10,12,14H,1,5-8H2,2-4H3
InChIKey:AABCFJDDBUVQST-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:152.2334
Molecular Formula:C10H16O
SMILES:CC(=C)C1CCC2(C)OC2C1
InChI:1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3
InChIKey:CCEFMUBVSUDRLG-UHFFFAOYSA-N
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Compound Information
Drug synonym:dipentene, limonene
Molecular Weight:136.234
Molecular Formula:C10H16
SMILES:CC(=C)C1CCC(C)=CC1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:206.2378
Molecular Formula:C12H14O3
SMILES:CC1(C)OC1COC(=O)c1ccccc1
InChI:1S/C12H14O3/c1-12(2)10(15-12)8-14-11(13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKey:CHTXCDWRCRYJPN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:209.2598
Molecular Formula:C12H16O3
SMILES:[2H]C(C)(C)C(O)COC(=O)c1ccccc1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:168.2328
Molecular Formula:C10H16O2
SMILES:C[C@]12O[C@H]1CCC(C)(C)C2C=O
InChI:1S/C10H16O2/c1-9(2)5-4-8-10(3,12-8)7(9)6-11/h6-8H,4-5H2,1-3H3/t7?,8-,10+/m0/s1
InChIKey:UHUGAPFVRGSFNW-DXEWVWIPSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:170.2487
Molecular Formula:C10H18O2
SMILES:C[C@]12[C@@H](O)C1C(C)(C)CC[C@@H]2O
InChI:1S/C10H18O2/c1-9(2)5-4-6(11)10(3)7(9)8(10)12/h6-8,11-12H,4-5H2,1-3H3/t6-,7?,8-,10+/m0/s1
InChIKey:OBHTWDKUFYKMPH-CBPDFCKOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:210.3126
Molecular Formula:C13H22O2
SMILES:CC(=O)CCC1[C@@]2(C)O[C@H]2CCC1(C)C
InChI:1S/C13H22O2/c1-9(14)5-6-10-12(2,3)8-7-11-13(10,4)15-11/h10-11H,5-8H2,1-4H3/t10?,11-,13+/m0/s1
InChIKey:KUKPYDZNWFANIY-QMDRTORHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:212.3285
Molecular Formula:C13H24O2
SMILES:CC1(O)CCC2[C@@]1(C)[C@@H](O)CCC2(C)C
InChI:1S/C13H24O2/c1-11(2)7-6-10(14)13(4)9(11)5-8-12(13,3)15/h9-10,14-15H,5-8H2,1-4H3/t9?,10-,12?,13-/m0/s1
InChIKey:VHNGOOCOVRORRP-MZYPSXCRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:111.1418
Molecular Formula:C6H9NO
SMILES:CC1(CCC#N)CO1
InChI:1S/C6H9NO/c1-6(5-8-6)3-2-4-7/h2-3,5H2,1H3
InChIKey:XIDHRIPCDCDBPA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:114.1424
Molecular Formula:C6H10O2
SMILES:CC1(CO)CCC1=O
InChI:1S/C6H10O2/c1-6(4-7)3-2-5(6)8/h7H,2-4H2,1H3
InChIKey:SIAMILUXHSYBMT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:218.763
Molecular Formula:C12H23ClO
SMILES:CC1(CCCCCCCCCCl)CO1
InChI:1S/C12H23ClO/c1-12(11-14-12)9-7-5-3-2-4-6-8-10-13/h2-11H2,1H3
InChIKey:HFXGXTQJKSJROF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:128.169
Molecular Formula:C7H12O2
SMILES:CC(C)(C)OC(=O)C=C
InChI:1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3
InChIKey:ISXSCDLOGDJUNJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:348.948
Molecular Formula:C19H37ClO3
SMILES:CC(C)(C)OC(=O)CCC(C)(CO)CCCCCCCCCCl
InChI:1S/C19H37ClO3/c1-18(2,3)23-17(22)12-14-19(4,16-21)13-10-8-6-5-7-9-11-15-20/h21H,5-16H2,1-4H3
InChIKey:AWZCUHMVZNSYAF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:126.1962
Molecular Formula:C8H14O
SMILES:CC1(CCCC=C)CO1
InChI:1S/C8H14O/c1-3-4-5-6-8(2)7-9-8/h3H,1,4-7H2,2H3
InChIKey:VUBZGJQSJNPUEJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:128.212
Molecular Formula:C8H16O
SMILES:CC1CCCC1(C)CO
InChI:1S/C8H16O/c1-7-4-3-5-8(7,2)6-9/h7,9H,3-6H2,1-2H3
InChIKey:AGOIDKSUUFYHSG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:202.2491
Molecular Formula:C13H14O2
SMILES:C#CCOC(CC1CO1)c1ccccc1
InChI:1S/C13H14O2/c1-2-8-14-13(9-12-10-15-12)11-6-4-3-5-7-11/h1,3-7,12-13H,8-10H2
InChIKey:OQNYNSVTDONANV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:204.2649
Molecular Formula:C13H16O2
SMILES:OC[C@@H]1CC(OCC1=C)c1ccccc1
InChI:1S/C13H16O2/c1-10-9-15-13(7-12(10)8-14)11-5-3-2-4-6-11/h2-6,12-14H,1,7-9H2/t12-,13?/m0/s1
InChIKey:LUBNCHSCKXRUMY-UEWDXFNNSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:182.2594
Molecular Formula:C11H18O2
SMILES:CCC(CC)(OCC1CO1)C=C=C
InChI:1S/C11H18O2/c1-4-7-11(5-2,6-3)13-9-10-8-12-10/h7,10H,1,5-6,8-9H2,2-3H3
InChIKey:YYCQAMFFYQDKMP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:184.2753
Molecular Formula:C11H20O2
SMILES:CCC1(CC)OCC(CO)C1C=C
InChI:1S/C11H20O2/c1-4-10-9(7-12)8-13-11(10,5-2)6-3/h4,9-10,12H,1,5-8H2,2-3H3
InChIKey:HANWKLXMZXCZDU-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: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:362.546
Molecular Formula:C23H38O3
SMILES:CC(=O)OCC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
InChI:1S/C23H38O3/c1-18(10-7-12-19(2)14-9-17-25-21(4)24)11-8-13-20(3)15-16-22-23(5,6)26-22/h10,13-14,22H,7-9,11-12,15-17H2,1-6H3/b18-10+,19-14+,20-13+
InChIKey:JIMIZNVLTXUMDR-SAFPOKFTSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:362.546
Molecular Formula:C23H38O3
SMILES:CC(=O)OCC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChI:1S/C23H38O3/c1-15-7-8-19-22(5,17(15)11-14-26-16(2)24)12-9-18-21(3,4)20(25)10-13-23(18,19)6/h17-20,25H,1,7-14H2,2-6H3/t17-,18+,19+,20+,22+,23+/m1/s1
InChIKey:GCZVZCSLWLQDGX-FJEIJJERSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:348.5194
Molecular Formula:C22H36O3
SMILES:CC(=O)OC(C)(CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C)C=C
InChI:1S/C22H36O3/c1-8-22(7,24-19(4)23)16-10-13-17(2)11-9-12-18(3)14-15-20-21(5,6)25-20/h8,12-13,20H,1,9-11,14-16H2,2-7H3/b17-13+,18-12+
InChIKey:ZOVIQODDYXLCTB-ZONYTPJBSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:290.4834
Molecular Formula:C20H34O
SMILES:CC1=CC[C@]2(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2CC1
InChI:1S/C20H34O/c1-14-6-7-16-19(4,11-8-14)12-9-15-18(2,3)17(21)10-13-20(15,16)5/h8,15-17,21H,6-7,9-13H2,1-5H3/t15-,16-,17-,19+,20-/m0/s1
InChIKey:KLHXVLNZRGVXDN-CAVMOMJPSA-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:474.6725
Molecular Formula:C29H46O5
SMILES:CC(=O)OC\C=C(/C)CC\C=C(/C)C(C\C=C(/C)CC\C=C(/C)CCC1OC1(C)C)OC(C)=O
InChI:1S/C29H46O5/c1-21(11-9-12-22(2)16-18-28-29(7,8)34-28)15-17-27(33-26(6)31)24(4)14-10-13-23(3)19-20-32-25(5)30/h12,14-15,19,27-28H,9-11,13,16-18,20H2,1-8H3/b21-15+,22-12+,23-19+,24-14+
InChIKey:CUEXIOMEJKXSSC-OFSSNJJNSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:474.6725
Molecular Formula:C29H46O5
SMILES:CC(=O)OC[C@H]1C(=C)CC[C@H]2[C@]3(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC(OC(C)=O)[C@]12C
InChI:1S/C29H46O5/c1-17-9-10-22-28(7)13-11-21-26(4,5)24(32)12-14-27(21,6)23(28)15-25(34-19(3)31)29(22,8)20(17)16-33-18(2)30/h20-25,32H,1,9-16H2,2-8H3/t20-,21-,22-,23+,24-,25?,27-,28-,29+/m0/s1
InChIKey:HSOPMPBOFYOBII-TTWRIVPBSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:164.267
Molecular Formula:C10H12S
SMILES:C\C=C\CSC1=CC=CC=C1
InChI:1S/C10H12S/c1-2-3-9-11-10-7-5-4-6-8-10/h2-8H,9H2,1H3/b3-2+
InChIKey:BNNLEMHAUPCSCL-NSCUHMNNSA-N
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Compound Information
Drug synonym:1‐Phenylethanone, phenyl methyl ketone
Molecular Weight:120.1485
Molecular Formula:C8H8O
SMILES:CC(=O)C1=CC=CC=C1
InChI:1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey:KWOLFJPFCHCOCG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:176.2548
Molecular Formula:C12H16O
SMILES:C[C@@H](C=C)[C@](C)(O)c1ccccc1
InChI:1S/C12H16O/c1-4-10(2)12(3,13)11-8-6-5-7-9-11/h4-10,13H,1H2,2-3H3/t10-,12-/m0/s1
InChIKey:KHBRETDHGDYROL-JQWIXIFHSA-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:156.2652
Molecular Formula:C10H20O
SMILES:CCCCCCCCC(C)=O
InChI:1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
InChIKey:ZAJNGDIORYACQU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:120.976
Molecular Formula:C3H5Br
SMILES:BrCC=C
InChI:1S/C3H5Br/c1-2-3-4/h2H,1,3H2
InChIKey:BHELZAPQIKSEDF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:198.3449
Molecular Formula:C13H26O
SMILES:CCCCCCCCC(C)(O)CC=C
InChI:1S/C13H26O/c1-4-6-7-8-9-10-12-13(3,14)11-5-2/h5,14H,2,4,6-12H2,1,3H3
InChIKey:QJPSHWUJGZBDDD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:181.2331
Molecular Formula:C13H11N
SMILES:C(=N/C1=CC=CC=C1)\C1=CC=CC=C1
InChI:1S/C13H11N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-11H/b14-11+
InChIKey:UVEWQKMPXAHFST-SDNWHVSQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:223.3129
Molecular Formula:C16H17N
SMILES:C=CCC(NC1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C16H17N/c1-2-9-16(14-10-5-3-6-11-14)17-15-12-7-4-8-13-15/h2-8,10-13,16-17H,1,9H2
InChIKey:ANACTCJTOPAQMB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:149.029
Molecular Formula:C5H9Br
SMILES:CC(C)=CCBr
InChI:1S/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1-2H3
InChIKey:LOYZVRIHVZEDMW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:204.2219
Molecular Formula:C12H12O3
SMILES:C\C(C=O)=C/COC(=O)c1ccccc1
InChI:1S/C12H12O3/c1-10(9-13)7-8-15-12(14)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/b10-7+
InChIKey:ZRKPGRYWFBCHOQ-JXMROGBWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:170.2487
Molecular Formula:C10H18O2
SMILES:CC(C)=CCC(O)C(\C)=C\CO
InChI:1S/C10H18O2/c1-8(2)4-5-10(12)9(3)6-7-11/h4,6,10-12H,5,7H2,1-3H3/b9-6+
InChIKey:PTCYLOJKSMVJTR-RMKNXTFCSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:213.506
Molecular Formula:C10H10ClTi
SMILES:Cl[Ti+].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1
InChI:1S/2C5H10.ClH.Ti/c2*1-2-4-5-3-1;;/h2*1-5H2;1H;/q;;;+2/p-1
InChIKey:VNISRLJBKXGRCN-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:138.2055
Molecular Formula:CK2O3
SMILES:[K+].[K+].[O-]C([O-])=O
InChI:1S/CH2O3.2K/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2
InChIKey:BWHMMNNQKKPAPP-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:220.3505
Molecular Formula:C15H24O
SMILES:CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O
InChI:1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+
InChIKey:YHRUHBBTQZKMEX-YFVJMOTDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:240.812
Molecular Formula:C15H25Cl
SMILES:CC(C)=CCC\C(C)=C\CC\C(C)=C\CCl
InChI:1S/C15H25Cl/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
InChIKey:BJVUJIDTICYHLL-YFVJMOTDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:426.7174
Molecular Formula:C30H50O
SMILES:CC(C)=CCC\C(C)=C\CC\C(C)=C\CC(O)\C=C(/C)CC\C=C(/C)CCC=C(C)C
InChI:1S/C30H50O/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-30(31)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23,30-31H,9-12,15-16,19-20,22H2,1-8H3/b26-17+,27-18+,28-21+,29-23+
InChIKey:IBTBZLYRNUPSAW-CEJSVNTQSA-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:86.1323
Molecular Formula:C5H10O
SMILES:CCC(=O)CC
InChI:1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
InChIKey:FDPIMTJIUBPUKL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:226.312
Molecular Formula:C13H22O3
SMILES:CCCCCCCC#CCOC(=O)OCC
InChI:1S/C13H22O3/c1-3-5-6-7-8-9-10-11-12-16-13(14)15-4-2/h3-9,12H2,1-2H3
InChIKey:BKDGSSDWVRELBX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:224.3822
Molecular Formula:C15H28O
SMILES:CCCCCCCC#CCC(O)(CC)CC
InChI:1S/C15H28O/c1-4-7-8-9-10-11-12-13-14-15(16,5-2)6-3/h16H,4-11,14H2,1-3H3
InChIKey:DLZYEPNRQVRDKD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:285.263
Molecular Formula:C15H25Br
SMILES:CC1=C(CBr)[C@@]2(C)CCCC(C)(C)C2CC1
InChI:1S/C15H25Br/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h13H,5-10H2,1-4H3/t13?,15-/m1/s1
InChIKey:QABGFHDUTKQXIM-AWKYBWMHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:410.718
Molecular Formula:C30H50
SMILES:CC1=C(CCC2=C(C)CCC3C(C)(C)CCC[C@]23C)[C@@]2(C)CCCC(C)(C)C2CC1
InChI:1S/C30H50/c1-21-11-15-25-27(3,4)17-9-19-29(25,7)23(21)13-14-24-22(2)12-16-26-28(5,6)18-10-20-30(24,26)8/h25-26H,9-20H2,1-8H3/t25?,26?,29-,30-/m1/s1
InChIKey:ZZGUCDDZQIFCSE-TXQJLUMCSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:294.429
Molecular Formula:C18H30O3
SMILES:CCOC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C
InChI:1S/C18H30O3/c1-6-20-18(19)21-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
InChIKey:UQZQVZOGTCZYOG-IUBLYSDUSA-N
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Compound Information
Drug synonym:squalene
Molecular Weight:410.718
Molecular Formula:C30H50
SMILES:CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:72.1057
Molecular Formula:C4H8O
SMILES:CC(C)C=O
InChI:1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
InChIKey:AMIMRNSIRUDHCM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:181.028
Molecular Formula:C5H9BrO2
SMILES:CCOC(=O)C(C)Br
InChI:1S/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
InChIKey:ARFLASKVLJTEJD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:174.2374
Molecular Formula:C9H18O3
SMILES:CCOC(=O)C(C)C(O)C(C)C
InChI:1S/C9H18O3/c1-5-12-9(11)7(4)8(10)6(2)3/h6-8,10H,5H2,1-4H3
InChIKey:QVEUGQREVQOQNV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:92.524
Molecular Formula:C3H5ClO
SMILES:CC(=O)CCl
InChI:1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
InChIKey:BULLHNJGPPOUOX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:192.2542
Molecular Formula:C12H16O2
SMILES:CC(=O)CC(O)CCc1ccccc1
InChI:1S/C12H16O2/c1-10(13)9-12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,7-9H2,1H3
InChIKey:YQOYJANCWJWEAE-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:208.122
Molecular Formula:C12H16Ti
SMILES:[CH3:3][Ti:1][CH3:2].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1
InChI:1S/2C5H10.2CH3.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H2;2*1H3;
InChIKey:TZDDBGXAOLSWEH-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:180.2005
Molecular Formula:C10H12O3
SMILES:COC1=C(OC)C=C(C=C1)C(C)=O
InChI:1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
InChIKey:IQZLUWLMQNGTIW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:456.194
Molecular Formula:C6H12Br2OZn3
SMILES:C1CCOC1.Br[Zn]C[Zn]C[Zn]Br
InChI:1S/C4H8O.2CH2.2BrH.3Zn/c1-2-4-5-3-1;;;;;;;/h1-4H2;2*1H2;2*1H;;;/q;;;;;;2*+1/p-2
InChIKey:CCTHTLJWXPUNGT-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:178.2277
Molecular Formula:C11H14O2
SMILES:COc1ccc(cc1OC)C(C)=C
InChI:1S/C11H14O2/c1-8(2)9-5-6-10(12-3)11(7-9)13-4/h5-7H,1H2,2-4H3
InChIKey:PRHTXAOWJQTLBO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:138.23
Molecular Formula:C8H10S
SMILES:CSC1=CC=C(C)C=C1
InChI:1S/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
InChIKey:VHILIAIEEYLJNA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:154.229
Molecular Formula:C8H10OS
SMILES:CC1=CC=C(C=C1)S(C)=O
InChI:1S/C8H10OS/c1-7-3-5-8(6-4-7)10(2)9/h3-6H,1-2H3
InChIKey:FEVALTJSQBFLEU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:286.324
Molecular Formula:C20H14O2
SMILES:OC1=CC=C2C=CC=CC2=C1C1=C2C=CC=CC2=CC=C1O
InChI:1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
InChIKey:PPTXVXKCQZKFBN-UHFFFAOYSA-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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