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Dibromobis(triphenylphosphine)nickel(II)

  1. Tien-Yau Luh1,
  2. Chi-Hong Kuo1,
  3. Filip Hessler2,
  4. Martin Kotora2

Published Online: 16 SEP 2013

DOI: 10.1002/047084289X.rd032.pub2

e-EROS Encyclopedia of Reagents for Organic Synthesis

e-EROS Encyclopedia of Reagents for Organic Synthesis

How to Cite

Luh, T.-Y., Kuo, C.-H., Hessler, F. and Kotora, M. 2013. Dibromobis(triphenylphosphine)nickel(II). e-EROS Encyclopedia of Reagents for Organic Synthesis. .

Author Information

  1. 1

    National Taiwan University, Taipei, Taiwan

  2. 2

    Charles University, Prague, Czech Republic

Publication History

  1. Published Online: 16 SEP 2013

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  1. 1 - 232
Compound Information
Drug synonym:Not Available
Molecular Weight:743.072
Molecular Formula:C36H30Br2NiP2
SMILES:Br[Ni]Br.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.2BrH.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:QEKXARSPUFVXIX-UHFFFAOYSA-L
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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:65.1157
Molecular Formula:CKN
SMILES:[K]C#N
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: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: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:58.0791
Molecular Formula:C3H6O
SMILES:OCC=C
InChI:1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
InChIKey:XXROGKLTLUQVRX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:87.1204
Molecular Formula:C4H9NO
SMILES:C1COCCN1
InChI:1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
InChIKey:YNAVUWVOSKDBBP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:127.1842
Molecular Formula:C7H13NO
SMILES:C=CCN1CCOCC1
InChI:1S/C7H13NO/c1-2-3-8-4-6-9-7-5-8/h2H,1,3-7H2
InChIKey:SUSANAYXICMXBL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:623.134
Molecular Formula:C24H54Br2NiP2
SMILES:Br[Ni]Br.CCCCP(CCCC)CCCC.CCCCP(CCCC)CCCC
InChI:1S/2C12H27P.2BrH.Ni/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;;;/h2*4-12H2,1-3H3;2*1H;/q;;;;+2/p-2
InChIKey:JRHYDBOXJQOUJY-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:112.212
Molecular Formula:C4H9KO
SMILES:[K+].CC(C)(C)[O-]
InChI:1S/C4H9O.K/c1-4(2,3)5;/h1-3H3;/q-1;+1
InChIKey:LPNYRYFBWFDTMA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:166.244
Molecular Formula:CH3IMg
SMILES:C[Mg]I
InChI:1S/CH3.HI.Mg/h1H3;1H;/q;;+1/p-1
InChIKey:AUPXBVDHVRZMIB-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:671.4125
Molecular Formula:C41H42NiOP2
SMILES:C[Ni]OC(C)(C)C.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.C4H9O.CH3.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(2,3)5;;/h2*1-15H;1-3H3;1H3;/q;;-1;;+1
InChIKey:HJSOHIHSTQVKHW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:72.1057
Molecular Formula:C4H8O
SMILES:CC1(C)CO1
InChI:1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3
InChIKey:GELKGHVAFRCJNA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:245.398
Molecular Formula:C11H9BrMg
SMILES:CC1=C([Mg]Br)C2=CC=CC=C2C=C1
InChI:1S/C11H9.BrH.Mg/c1-9-6-7-10-4-2-3-5-11(10)8-9;;/h2-7H,1H3;1H;/q;;+1/p-1
InChIKey:FRKJGFAPMOHVAM-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:285.963
Molecular Formula:C10H6Br2
SMILES:BrC1=CC=CC2=C(Br)C=CC=C12
InChI:1S/C10H6Br2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H
InChIKey:CZYAFTZIQWCKOI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:408.533
Molecular Formula:C32H24
SMILES:CC1=C(C2=CC=CC=C2C=C1)C1=CC=CC2=C(C=CC=C12)C1=C(C)C=CC2=C1C=CC=C2
InChI:1S/C32H24/c1-21-17-19-23-9-3-5-11-25(23)31(21)29-15-7-14-28-27(29)13-8-16-30(28)32-22(2)18-20-24-10-4-6-12-26(24)32/h3-20H,1-2H3
InChIKey:GZLGISBFRAQWJF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:646.786
Molecular Formula:C25H25Br2FeNiOP
SMILES:[Fe].Br[Ni]Br.[CH]1[CH][CH][CH][CH]1.CO[C@@H](C)[C]1[CH][CH][CH][C]1P(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C20H25OP.C5H10.2BrH.Fe.Ni/c1-16(21-2)19-14-9-15-20(19)22(17-10-5-3-6-11-17)18-12-7-4-8-13-18;1-2-4-5-3-1;;;;/h3-8,10-13,16,19-20H,9,14-15H2,1-2H3;1-5H2;2*1H;;/q;;;;;+2/p-2/t16-,19?,20?;;;;;/m0...../s1
InChIKey:MGDHEFQGAISABV-PQTVPRBSSA-L
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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: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:267.989
Molecular Formula:C8H12Br2
SMILES:CC(C)=C(Br)C(Br)=C(C)C
InChI:1S/C8H12Br2/c1-5(2)7(9)8(10)6(3)4/h1-4H3
InChIKey:LJJNVNJVHUIEPS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:216.3618
Molecular Formula:C16H24
SMILES:CC(C)=C1C(=C(C)C)C(=C(C)C)C1=C(C)C
InChI:1S/C16H24/c1-9(2)13-14(10(3)4)16(12(7)8)15(13)11(5)6/h1-8H3
InChIKey:HEHUQULYPRBTMQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:257.1556
Molecular Formula:C8H20IN
SMILES:[I-].CC[N+](CC)(CC)CC
InChI:1S/C8H20N.HI/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKey:UQFSVBXCNGCBBW-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:338.037
Molecular Formula:C14H10Br2
SMILES:BrC(Br)=C(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C14H10Br2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKey:CTBKMYSHGIZTQX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:356.4584
Molecular Formula:C28H20
SMILES:C1=CC=C(C=C1)C(=C=C=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C28H20/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H
InChIKey:UTFCSPSMCNNRAK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:54.0904
Molecular Formula:C4H6
SMILES:C=CC=C
InChI:1S/C4H6/c1-3-4-2/h3-4H,1-2H2
InChIKey:KAKZBPTYRLMSJV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:108.1809
Molecular Formula:C8H12
SMILES:C\C=C\C\C=C\C=C
InChI:1S/C8H12/c1-3-5-7-8-6-4-2/h3-7H,1,8H2,2H3/b6-4+,7-5+
InChIKey:PKHBEGZTQNOZLP-YDFGWWAZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:37.833
Molecular Formula:BH4Na
SMILES:[Na+].[H][B-]([H])([H])[H]
InChI:1S/BH4.Na/h1H4;/q-1;+1
InChIKey:YOQDYZUWIQVZSF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:108.1809
Molecular Formula:C8H12
SMILES:C=CC1CCCC1=C
InChI:1S/C8H12/c1-3-8-6-4-5-7(8)2/h3,8H,1-2,4-6H2
InChIKey:MWBBZVSJZOYTSK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:64.055
Molecular Formula:C4H9Li
SMILES:[Li]CCCC
InChI:1S/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;
InChIKey:MZRVEZGGRBJDDB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:142.1956
Molecular Formula:C8H14O2
SMILES:CC1(C)COC(OC1)C=C
InChI:1S/C8H14O2/c1-4-7-9-5-8(2,3)6-10-7/h4,7H,1,5-6H2,2-3H3
InChIKey:QTKAQSUDWKTUTM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:186.385
Molecular Formula:C3H5BrZn
SMILES:Br[Zn]CC=C
InChI:1S/C3H5.BrH.Zn/c1-3-2;;/h3H,1-2H2;1H;/q;;+1/p-1
InChIKey:UZNJLSDYFXAQJJ-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:310.1718
Molecular Formula:C11H19IO2
SMILES:CC1(C)COC(OC1)C(CI)CC=C
InChI:1S/C11H19IO2/c1-4-5-9(6-12)10-13-7-11(2,3)8-14-10/h4,9-10H,1,5-8H2,2-3H3
InChIKey:UCJAPNOUXQLCRA-UHFFFAOYSA-N
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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:224.319
Molecular Formula:C12H16O2S
SMILES:CCSC(=O)CCc1ccc(OC)cc1
InChI:1S/C12H16O2S/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-5,7-8H,3,6,9H2,1-2H3
InChIKey:IAKWYIKSMMQJBV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:321.49
Molecular Formula:C7H13IO2Zn
SMILES:CCOC(=O)CCCC[Zn]I
InChI:1S/C7H13O2.HI.Zn/c1-3-5-6-7(8)9-4-2;;/h1,3-6H2,2H3;1H;/q;;+1/p-1
InChIKey:RKYBAZSQHILVSS-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:292.3701
Molecular Formula:C17H24O4
SMILES:CCOC(=O)CCCCC(=O)CCc1ccc(OC)cc1
InChI:1S/C17H24O4/c1-3-21-17(19)7-5-4-6-15(18)11-8-14-9-12-16(20-2)13-10-14/h9-10,12-13H,3-8,11H2,1-2H3
InChIKey:CEXKTSWWQBHJQJ-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: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:234.0344
Molecular Formula:C7H7IO
SMILES:COC1=CC=CC(I)=C1
InChI:1S/C7H7IO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKey:RSHBAGGASAJQCH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:445.708
Molecular Formula:C26H26OZr
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.C=CC[Zr]OC(c1ccccc1)c1ccccc1
InChI:1S/C13H11O.2C5H10.C3H5.Zr/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-2-4-5-3-1;1-3-2;/h1-10,13H;2*1-5H2;3H,1-2H2;/q-1;;;;+1
InChIKey:VEEWIJMBXZMRMW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:148.2017
Molecular Formula:C10H12O
SMILES:COc1cccc(CC=C)c1
InChI:1S/C10H12O/c1-3-5-9-6-4-7-10(8-9)11-2/h3-4,6-8H,1,5H2,2H3
InChIKey:GLXYYHFXAQWLEP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:204.0084
Molecular Formula:C6H5I
SMILES:IC1=CC=CC=C1
InChI:1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
InChIKey:SNHMUERNLJLMHN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:66.0614
Molecular Formula:C3H2N2
SMILES:N#CCC#N
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:141.1494
Molecular Formula:C9H6N2
SMILES:N#C[C-](C#N)C1=CC=CC=C1
InChI:1S/C9H5N2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5H/q-1
InChIKey:YHBRWJNSOXJBPT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:225.006
Molecular Formula:C7H4BrF3
SMILES:FC(F)(F)C1=CC=C(Br)C=C1
InChI:1S/C7H4BrF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChIKey:XLQSXGGDTHANLN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:210.1553
Molecular Formula:C10H5F3N2
SMILES:FC(F)(F)c1ccc(cc1)C(C#N)C#N
InChI:1S/C10H5F3N2/c11-10(12,13)9-3-1-7(2-4-9)8(5-14)6-15/h1-4,8H
InChIKey:JCRHSXFVPQBYJT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:182.017
Molecular Formula:C7H4BrN
SMILES:BrC1=CC=C(C=C1)C#N
InChI:1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChIKey:HQSCPPCMBMFJJN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:167.1668
Molecular Formula:C10H5N3
SMILES:N#CC(C#N)c1ccc(cc1)C#N
InChI:1S/C10H5N3/c11-5-8-1-3-9(4-2-8)10(6-12)7-13/h1-4,10H
InChIKey:QYCKIWZDOJSMOF-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:146.185
Molecular Formula:C7H7NaS
SMILES:CC1=CC=C(S[Na])C=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:304.49
Molecular Formula:C19H28OS
SMILES:CCCCCCCC1CCC=C(O1)Sc1ccc(C)cc1
InChI:1S/C19H28OS/c1-3-4-5-6-7-9-17-10-8-11-19(20-17)21-18-14-12-16(2)13-15-18/h11-15,17H,3-10H2,1-2H3
InChIKey:NCVVKKPADPDAFP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:160.212
Molecular Formula:C8H9NaS
SMILES:Cc1cc(C)cc(S[Na])c1
InChI:1S/C8H10S.Na/c1-6-3-7(2)5-8(9)4-6;/h3-5,9H,1-2H3;/q;+1/p-1
InChIKey:NEQPRIZCSLNZLR-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:318.517
Molecular Formula:C20H30OS
SMILES:CCCCCCCC1CCC=C(O1)Sc1cc(C)cc(C)c1
InChI:1S/C20H30OS/c1-4-5-6-7-8-10-18-11-9-12-20(21-18)22-19-14-16(2)13-17(3)15-19/h12-15,18H,4-11H2,1-3H3
InChIKey:SCKBCMGSJRTCGE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:162.185
Molecular Formula:C7H7NaOS
SMILES:COc1ccc(S[Na])cc1
InChI:1S/C7H8OS.Na/c1-8-6-2-4-7(9)5-3-6;/h2-5,9H,1H3;/q;+1/p-1
InChIKey:FSBUHBOKPUXFKL-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:320.489
Molecular Formula:C19H28O2S
SMILES:CCCCCCCC1CCC=C(O1)Sc1ccc(OC)cc1
InChI:1S/C19H28O2S/c1-3-4-5-6-7-9-17-10-8-11-19(21-17)22-18-14-12-16(20-2)13-15-18/h11-15,17H,3-10H2,1-2H3
InChIKey:XLXFGNBWKATJIW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:189.233
Molecular Formula:C7H4NNaS2
SMILES:[Na]SC1=NC2=CC=CC=C2S1
InChI:1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+1/p-1
InChIKey:VLDHWMAJBNWALQ-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:347.538
Molecular Formula:C19H25NOS2
SMILES:CCCCCCCC1CCC=C(O1)Sc1nc2ccccc2s1
InChI:1S/C19H25NOS2/c1-2-3-4-5-6-10-15-11-9-14-18(21-15)23-19-20-16-12-7-8-13-17(16)22-19/h7-8,12-15H,2-6,9-11H2,1H3
InChIKey:MEJBQEJLVJFSOM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:208.055
Molecular Formula:C9H6BrN
SMILES:Br\C(=C/C#N)c1ccccc1
InChI:1S/C9H6BrN/c10-9(6-7-11)8-4-2-1-3-5-8/h1-6H/b9-6-
InChIKey:JAJZABGUGPMIDE-TWGQIWQCSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:256.3013
Molecular Formula:C18H12N2
SMILES:N#C\C=C(/C(=C\C#N)/c1ccccc1)\c1ccccc1
InChI:1S/C18H12N2/c19-13-11-17(15-7-3-1-4-8-15)18(12-14-20)16-9-5-2-6-10-16/h1-12H/b17-11-,18-12-
InChIKey:QVNLGYWFMIWKBB-WHYMJUELSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:88.1051
Molecular Formula:C4H8O2
SMILES:C1COCCO1
InChI:1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
InChIKey:RYHBNJHYFVUHQT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:206.671
Molecular Formula:C11H11ClN2
SMILES:Cc1ccc(C)n1-c1ccnc(Cl)c1
InChI:1S/C11H11ClN2/c1-8-3-4-9(2)14(8)10-5-6-13-11(12)7-10/h3-7H,1-2H3
InChIKey:AALOKCCTAHEDMH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:342.4369
Molecular Formula:C22H22N4
SMILES:Cc1ccc(C)n1-c1ccnc(c1)-c1cc(ccn1)-n1c(C)ccc1C
InChI:1S/C22H22N4/c1-15-5-6-16(2)25(15)19-9-11-23-21(13-19)22-14-20(10-12-24-22)26-17(3)7-8-18(26)4/h5-14H,1-4H3
InChIKey:KZINFVHMVQGDKR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:42.394
Molecular Formula:ClLi
SMILES:[Li+].[Cl-]
InChI:1S/ClH.Li/h1H;/q;+1/p-1
InChIKey:KWGKDLIKAYFUFQ-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:369.3682
Molecular Formula:C16H36IN
SMILES:[I-].CCCC[N+](CCCC)(CCCC)CCCC
InChI:1S/C16H36N.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
InChIKey:DPKBAXPHAYBPRL-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:206.671
Molecular Formula:C11H11ClN2
SMILES:Cc1ccc(C)n1-c1ccc(Cl)nc1
InChI:1S/C11H11ClN2/c1-8-3-4-9(2)14(8)10-5-6-11(12)13-7-10/h3-7H,1-2H3
InChIKey:LUXTWQHILUMZHY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:342.4369
Molecular Formula:C22H22N4
SMILES:Cc1ccc(C)n1-c1ccc(nc1)-c1ccc(cn1)-n1c(C)ccc1C
InChI:1S/C22H22N4/c1-15-5-6-16(2)25(15)19-9-11-21(23-13-19)22-12-10-20(14-24-22)26-17(3)7-8-18(26)4/h5-14H,1-4H3
InChIKey:PYOILJOJAVXWFQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:206.671
Molecular Formula:C11H11ClN2
SMILES:Cc1ccc(C)n1-c1cccc(Cl)n1
InChI:1S/C11H11ClN2/c1-8-6-7-9(2)14(8)11-5-3-4-10(12)13-11/h3-7H,1-2H3
InChIKey:WBJFBIFSWDERNI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:342.4369
Molecular Formula:C22H22N4
SMILES:Cc1ccc(C)n1-c1cccc(n1)-c1cccc(n1)-n1c(C)ccc1C
InChI:1S/C22H22N4/c1-15-11-12-16(2)25(15)21-9-5-7-19(23-21)20-8-6-10-22(24-20)26-17(3)13-14-18(26)4/h5-14H,1-4H3
InChIKey:NWDZYEFCKNTVLB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:251.122
Molecular Formula:C11H11BrN2
SMILES:Cc1ccc(C)n1-c1ccnc(Br)c1
InChI:1S/C11H11BrN2/c1-8-3-4-9(2)14(8)10-5-6-13-11(12)7-10/h3-7H,1-2H3
InChIKey:PCQWGBGWJZIEPI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:251.122
Molecular Formula:C11H11BrN2
SMILES:Cc1ccc(C)n1-c1ccc(Br)nc1
InChI:1S/C11H11BrN2/c1-8-3-4-9(2)14(8)10-5-6-11(12)13-7-10/h3-7H,1-2H3
InChIKey:WCKNMSWOWPROGD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:251.122
Molecular Formula:C11H11BrN2
SMILES:Cc1ccc(C)n1-c1cccc(Br)n1
InChI:1S/C11H11BrN2/c1-8-6-7-9(2)14(8)11-5-3-4-10(12)13-11/h3-7H,1-2H3
InChIKey:AEKQCMMJOMDJPC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:286.119
Molecular Formula:C12H7MnO5
SMILES:[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].CC(=O)C1=C([Mn])C=CC=C1
InChI:1S/C8H7O.4CO.Mn/c1-7(9)8-5-3-2-4-6-8;4*1-2;/h2-5H,1H3;;;;;
InChIKey:WYPGYDYSDZJTLT-UHFFFAOYSA-N
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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:190.2384
Molecular Formula:C12H14O2
SMILES:CC(=O)C1Cc2ccccc2C1(C)O
InChI:1S/C12H14O2/c1-8(13)11-7-9-5-3-4-6-10(9)12(11,2)14/h3-6,11,14H,7H2,1-2H3
InChIKey:HTMMXMSNHCGLMI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:41.0519
Molecular Formula:C2H3N
SMILES:CC#N
InChI:1S/C2H3N/c1-2-3/h1H3
InChIKey:WEVYAHXRMPXWCK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:86.0892
Molecular Formula:C4H6O2
SMILES:COC(=O)C=C
InChI:1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3
InChIKey:BAPJBEWLBFYGME-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:206.2378
Molecular Formula:C12H14O3
SMILES:COC(=O)C1Cc2ccccc2C1(C)O
InChI:1S/C12H14O3/c1-12(14)9-6-4-3-5-8(9)7-10(12)11(13)15-2/h3-6,10,14H,7H2,1-2H3
InChIKey:WIPRRRQGZRKKFK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:420.2941
Molecular Formula:C21H17MnO6
SMILES:[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].CCC(C(=O)c1ccc(OC)cc1[Mn])c1ccccc1
InChI:1S/C17H17O2.4CO.Mn/c1-3-16(13-7-5-4-6-8-13)17(18)14-9-11-15(19-2)12-10-14;4*1-2;/h4-9,11-12,16H,3H2,1-2H3;;;;;
InChIKey:JLECSJMSECVHTK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:324.4135
Molecular Formula:C21H24O3
SMILES:CCC(c1ccccc1)C1(O)C(Cc2cc(OC)ccc12)C(C)=O
InChI:1S/C21H24O3/c1-4-18(15-8-6-5-7-9-15)21(23)19-11-10-17(24-3)12-16(19)13-20(21)14(2)22/h5-12,18,20,23H,4,13H2,1-3H3
InChIKey:PQADPJOXLYUEQR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:146.1858
Molecular Formula:C10H10O
SMILES:CC#Cc1ccccc1CO
InChI:1S/C10H10O/c1-2-5-9-6-3-4-7-10(9)8-11/h3-4,6-7,11H,8H2,1H3
InChIKey:OLFJRQDJNAVSKX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:131.254
Molecular Formula:C2H3BrMg
SMILES:Br[Mg]C=C
InChI:1S/C2H3.BrH.Mg/c1-2;;/h1H,2H2;1H;/q;;+1/p-1
InChIKey:XHHHAXOHMKAOSL-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:174.239
Molecular Formula:C12H14O
SMILES:C\C(C=C)=C/c1ccccc1CO
InChI:1S/C12H14O/c1-3-10(2)8-11-6-4-5-7-12(11)9-13/h3-8,13H,1,9H2,2H3/b10-8+
InChIKey:USHPGQZONQQEGO-CSKARUKUSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:145.281
Molecular Formula:C3H5BrMg
SMILES:CC(=C)[Mg]Br
InChI:1S/C3H5.BrH.Mg/c1-3-2;;/h1H2,2H3;1H;/q;;+1/p-1
InChIKey:LFTYALBVGVNGLI-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:188.2655
Molecular Formula:C13H16O
SMILES:CC(=C)C(\C)=C\c1ccccc1CO
InChI:1S/C13H16O/c1-10(2)11(3)8-12-6-4-5-7-13(12)9-14/h4-8,14H,1,9H2,2-3H3/b11-8+
InChIKey:QLCDOYOBBLZFKN-DHZHZOJOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:145.281
Molecular Formula:C3H5BrMg
SMILES:[H]\C(C)=C(/[H])[Mg]Br
InChI:1S/C3H5.BrH.Mg/c1-3-2;;/h1,3H,2H3;1H;/q;;+1/p-1
InChIKey:HHNLJRLNDSEYOX-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:188.2655
Molecular Formula:C13H16O
SMILES:C\C=C/C(/C)=C/c1ccccc1CO
InChI:1S/C13H16O/c1-3-6-11(2)9-12-7-4-5-8-13(12)10-14/h3-9,14H,10H2,1-2H3/b6-3-,11-9+
InChIKey:KZXYMQPNDQMDEB-WYJUEORESA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:207.35
Molecular Formula:C8H7BrMg
SMILES:Br[Mg]\C=C/c1ccccc1
InChI:1S/C8H7.BrH.Mg/c1-2-8-6-4-3-5-7-8;;/h1-7H;1H;/q;;+1/p-1
InChIKey:SXEBETRDGLVVLT-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:250.3349
Molecular Formula:C18H18O
SMILES:C\C(\C=C/c1ccccc1)=C/c1ccccc1CO
InChI:1S/C18H18O/c1-15(11-12-16-7-3-2-4-8-16)13-17-9-5-6-10-18(17)14-19/h2-13,19H,14H2,1H3/b12-11-,15-13+
InChIKey:CJEONBZMORVSJO-XGRKLIJNSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:159.307
Molecular Formula:C4H7BrMg
SMILES:CC(C)=C[Mg]Br
InChI:1S/C4H7.BrH.Mg/c1-4(2)3;;/h1H,2-3H3;1H;/q;;+1/p-1
InChIKey:BKVIQODYSREJQH-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:202.2921
Molecular Formula:C14H18O
SMILES:CC(C)=C\C(C)=C\c1ccccc1CO
InChI:1S/C14H18O/c1-11(2)8-12(3)9-13-6-4-5-7-14(13)10-15/h4-9,15H,10H2,1-3H3/b12-9+
InChIKey:KFYNSTXAAZGQLC-FMIVXFBMSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:188.2655
Molecular Formula:C13H16O
SMILES:CCCCC#CC1=CC=CC=C1CO
InChI:1S/C13H16O/c1-2-3-4-5-8-12-9-6-7-10-13(12)11-14/h6-7,9-10,14H,2-4,11H2,1H3
InChIKey:FIEFOXBAHCMYMN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:216.3187
Molecular Formula:C15H20O
SMILES:CCCC\C(C=C)=C/c1ccccc1CO
InChI:1S/C15H20O/c1-3-5-8-13(4-2)11-14-9-6-7-10-15(14)12-16/h4,6-7,9-11,16H,2-3,5,8,12H2,1H3/b13-11-
InChIKey:KRFASVPXUHEFIY-QBFSEMIESA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:208.2552
Molecular Formula:C15H12O
SMILES:OCC1=CC=CC=C1C#CC1=CC=CC=C1
InChI:1S/C15H12O/c16-12-15-9-5-4-8-14(15)11-10-13-6-2-1-3-7-13/h1-9,16H,12H2
InChIKey:JLZVTPSCFFBAKH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:236.3083
Molecular Formula:C17H16O
SMILES:OCc1ccccc1\C=C(\C=C)c1ccccc1
InChI:1S/C17H16O/c1-2-14(15-8-4-3-5-9-15)12-16-10-6-7-11-17(16)13-18/h2-12,18H,1,13H2/b14-12-
InChIKey:BAJDGNFCSYEGKE-OWBHPGMISA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:276.071
Molecular Formula:C9H9IO2
SMILES:COc1ccc(C(C)=O)c(I)c1
InChI:1S/C9H9IO2/c1-6(11)8-4-3-7(12-2)5-9(8)10/h3-5H,1-2H3
InChIKey:QYZYEVZKQRWVJF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:154.2063
Molecular Formula:C9H14O2
SMILES:[CH3:17][CH2:15][CH2:13][CH2:10][CH2:7][C:1]#[C:4][C:5](=[O:6])[O:9][CH3:12]
InChI:1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
InChIKey:FRLZQXRXIKQFNS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:274.3548
Molecular Formula:C17H22O3
SMILES:CCCCCC1=C(C(=O)OC)C(C)(O)c2ccccc12
InChI:1S/C17H22O3/c1-4-5-6-10-13-12-9-7-8-11-14(12)17(2,19)15(13)16(18)20-3/h7-9,11,19H,4-6,10H2,1-3H3
InChIKey:RKNHRAAJBBJCBP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:287.14
Molecular Formula:C11H14IN
SMILES:CC(C)(C)\N=C\C1=CC=CC=C1I
InChI:1S/C11H14IN/c1-11(2,3)13-8-9-6-4-5-7-10(9)12/h4-8H,1-3H3/b13-8+
InChIKey:HGSDEVAPIWNYJL-MDWZMJQESA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:178.2292
Molecular Formula:C14H10
SMILES:C1=CC=C(C=C1)C#CC1=CC=CC=C1
InChI:1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H
InChIKey:JRXXLCKWQFKACW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:281.3505
Molecular Formula:C21H15N
SMILES:c1ccc(cc1)-c1ncc2ccccc2c1-c1ccccc1
InChI:1S/C21H15N/c1-3-9-16(10-4-1)20-19-14-8-7-13-18(19)15-22-21(20)17-11-5-2-6-12-17/h1-15H
InChIKey:QHFUKURHZOIMPE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:234.0344
Molecular Formula:C7H7IO
SMILES:OCC1=C(I)C=CC=C1
InChI:1S/C7H7IO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
InChIKey:WZCXOBMFBKSSFA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:230.3022
Molecular Formula:C15H18O2
SMILES:CCCCCC1=CC(=O)OCc2ccccc12
InChI:1S/C15H18O2/c1-2-3-4-7-12-10-15(16)17-11-13-8-5-6-9-14(12)13/h5-6,8-10H,2-4,7,11H2,1H3
InChIKey:CBDVVGJIVVNGDG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:291.132
Molecular Formula:C9H14IN3
SMILES:Cn1ncc(I)c1\C=N\C(C)(C)C
InChI:1S/C9H14IN3/c1-9(2,3)11-6-8-7(10)5-12-13(8)4/h5-6H,1-4H3/b11-6+
InChIKey:CPURMMOVIVTMCF-IZZDOVSWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:285.3425
Molecular Formula:C19H15N3
SMILES:Cn1ncc2c(-c3ccccc3)c(ncc12)-c1ccccc1
InChI:1S/C19H15N3/c1-22-17-13-20-19(15-10-6-3-7-11-15)18(16(17)12-21-22)14-8-4-2-5-9-14/h2-13H,1H3
InChIKey:CKHZPNAJTIESMY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:321.158
Molecular Formula:C10H16IN3O
SMILES:COCn1ncc(I)c1\C=N\C(C)(C)C
InChI:1S/C10H16IN3O/c1-10(2,3)12-6-9-8(11)5-13-14(9)7-15-4/h5-6H,7H2,1-4H3/b12-6+
InChIKey:AFMOOHLDXYLRAV-WUXMJOGZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:315.3685
Molecular Formula:C20H17N3O
SMILES:COCn1ncc2c(-c3ccccc3)c(ncc12)-c1ccccc1
InChI:1S/C20H17N3O/c1-24-14-23-18-13-21-20(16-10-6-3-7-11-16)19(17(18)12-22-23)15-8-4-2-5-9-15/h2-13H,14H2,1H3
InChIKey:YSXWVPYHOIJLDI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:98.0999
Molecular Formula:C5H6O2
SMILES:COC(=O)CC#C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:205.2132
Molecular Formula:C10H11N3O2
SMILES:COC(=O)c1ncc2n(C)ncc2c1C
InChI:1S/C10H11N3O2/c1-6-7-4-12-13(2)8(7)5-11-9(6)10(14)15-3/h4-5H,1-3H3
InChIKey:FVOCFVRYZLVOPO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:96.1702
Molecular Formula:C7H12
SMILES:CCCCCC#C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:203.2835
Molecular Formula:C12H17N3
SMILES:CCCCCc1cc2cnn(C)c2cn1
InChI:1S/C12H17N3/c1-3-4-5-6-11-7-10-8-14-15(2)12(10)9-13-11/h7-9H,3-6H2,1-2H3
InChIKey:LFVKCZSWCMERSS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:401.673
Molecular Formula:C15H17ClIN3
SMILES:Cn1nc(c(I)c1\C=N\C(C)(C)C)-c1ccc(Cl)cc1
InChI:1S/C15H17ClIN3/c1-15(2,3)18-9-12-13(17)14(19-20(12)4)10-5-7-11(16)8-6-10/h5-9H,1-4H3/b18-9+
InChIKey:WDCOFNMWPMDMDQ-GIJQJNRQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:102.1332
Molecular Formula:C8H6
SMILES:C#CC1=CC=CC=C1
InChI:1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
InChIKey:UEXCJVNBTNXOEH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:319.788
Molecular Formula:C19H14ClN3
SMILES:Cn1nc(-c2ccc(Cl)cc2)c2cc(ncc12)-c1ccccc1
InChI:1S/C19H14ClN3/c1-23-18-12-21-17(13-5-3-2-4-6-13)11-16(18)19(22-23)14-7-9-15(20)10-8-14/h2-12H,1H3
InChIKey:LCZBRIKGZIFGPQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:261.0597
Molecular Formula:C8H8INO
SMILES:C\C(=N/O)C1=CC=CC=C1I
InChI:1S/C8H8INO/c1-6(10-11)7-4-2-3-5-8(7)9/h2-5,11H,1H3/b10-6+
InChIKey:YBDFNGGQOXSLFM-UXBLZVDNSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:295.3771
Molecular Formula:C22H17N
SMILES:CC1=NC(C2=CC=CC=C2)=C(C2=CC=CC=C2)C2=CC=CC=C12
InChI:1S/C22H17N/c1-16-19-14-8-9-15-20(19)21(17-10-4-2-5-11-17)22(23-16)18-12-6-3-7-13-18/h2-15H,1H3
InChIKey:PMKUGWHLBVAUDQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:110.1968
Molecular Formula:C8H14
SMILES:CCCC#CCCC
InChI:1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
InChIKey:GZTNBKQTTZSQNS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:227.3446
Molecular Formula:C16H21N
SMILES:CCCC1=C(CCC)C2=CC=CC=C2C(C)=N1
InChI:1S/C16H21N/c1-4-8-15-14-11-7-6-10-13(14)12(3)17-16(15)9-5-2/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKey:ZTBGBGHZORDSHE-UHFFFAOYSA-N
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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:249.3071
Molecular Formula:C17H15NO
SMILES:CC1=NC(=C(CO)C2=CC=CC=C12)C1=CC=CC=C1
InChI:1S/C17H15NO/c1-12-14-9-5-6-10-15(14)16(11-19)17(18-12)13-7-3-2-4-8-13/h2-10,19H,11H2,1H3
InChIKey:MJXCONHQKFSYTO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:174.1959
Molecular Formula:C11H10O2
SMILES:CCOC(=O)C#CC1=CC=CC=C1
InChI:1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3
InChIKey:ACJOYTKWHPEIHW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:291.3438
Molecular Formula:C19H17NO2
SMILES:CCOC(=O)C1=C(N=C(C)C2=CC=CC=C12)C1=CC=CC=C1
InChI:1S/C19H17NO2/c1-3-22-19(21)17-16-12-8-7-11-15(16)13(2)20-18(17)14-9-5-4-6-10-14/h4-12H,3H2,1-2H3
InChIKey:LZRAREOZAZXAKB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:219.2811
Molecular Formula:C16H13N
SMILES:CC1=NC(=CC2=CC=CC=C12)C1=CC=CC=C1
InChI:1S/C16H13N/c1-12-15-10-6-5-9-14(15)11-16(17-12)13-7-3-2-4-8-13/h2-11H,1H3
InChIKey:ZOXOLPGKTSLTFP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:385.698
Molecular Formula:C22H30Zr
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.CCC1=C(CC)C(CC)=C(CC)[Zr]1
InChI:1S/C12H20.2C5H10.Zr/c1-5-9-11(7-3)12(8-4)10-6-2;2*1-2-4-5-3-1;/h5-8H2,1-4H3;2*1-5H2;
InChIKey:NHOIAPLDAJGFNZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:274.484
Molecular Formula:C20H34
SMILES:CCCc1c(CC)c(CC)c(CC)c(CC)c1CCC
InChI:1S/C20H34/c1-7-13-19-17(11-5)15(9-3)16(10-4)18(12-6)20(19)14-8-2/h7-14H2,1-6H3
InChIKey:PVJCSYLSSUNJQC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:369.655
Molecular Formula:C21H26Zr
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.CCC1=C2CCCC2=C(CC)[Zr]1
InChI:1S/C11H16.2C5H10.Zr/c1-3-6-10-8-5-9-11(10)7-4-2;2*1-2-4-5-3-1;/h3-5,8-9H2,1-2H3;2*1-5H2;
InChIKey:ZBHIMTJTDXPSCF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:258.4415
Molecular Formula:C19H30
SMILES:CCCc1c(CC)c2CCCc2c(CC)c1CCC
InChI:1S/C19H30/c1-5-10-16-14(7-3)18-12-9-13-19(18)15(8-4)17(16)11-6-2/h5-13H2,1-4H3
InChIKey:DYNRFFPJYLJDOC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:383.682
Molecular Formula:C22H28Zr
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.CCC1=C2CCCCC2=C(CC)[Zr]1
InChI:1S/C12H18.2C5H10.Zr/c1-3-7-11-9-5-6-10-12(11)8-4-2;2*1-2-4-5-3-1;/h3-6,9-10H2,1-2H3;2*1-5H2;
InChIKey:KKCXOFSYEFALCO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:272.4681
Molecular Formula:C20H32
SMILES:CCCc1c(CC)c2CCCCc2c(CC)c1CCC
InChI:1S/C20H32/c1-5-11-17-15(7-3)19-13-9-10-14-20(19)16(8-4)18(17)12-6-2/h5-14H2,1-4H3
InChIKey:AAOYKWSWENWXFY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:68.117
Molecular Formula:C5H8
SMILES:CCCC#C
InChI:1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
InChIKey:IBXNCJKFFQIKKY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:232.4042
Molecular Formula:C17H28
SMILES:CCCc1cc(CC)c(CC)c(CC)c1CC
InChI:1S/C17H28/c1-6-11-14-12-13(7-2)15(8-3)17(10-5)16(14)9-4/h12H,6-11H2,1-5H3
InChIKey:DDCBDPJDNHFLQC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:182.3025
Molecular Formula:C12H22O
SMILES:CCCCCCC#COCCCC
InChI:1S/C12H22O/c1-3-5-7-8-9-10-12-13-11-6-4-2/h3-9,11H2,1-2H3
InChIKey:DAEYZAKISRGRTC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:346.5897
Molecular Formula:C24H42O
SMILES:CCCCCCc1c(CC)c(CC)c(CC)c(CC)c1OCCCC
InChI:1S/C24H42O/c1-7-13-15-16-17-23-21(11-5)19(9-3)20(10-4)22(12-6)24(23)25-18-14-8-2/h7-18H2,1-6H3
InChIKey:FORHESNSYYOGPV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:338.4831
Molecular Formula:C23H30O2
SMILES:CCOC(=O)c1c(CC)c(CC)c(CC)c(CC)c1-c1ccccc1
InChI:1S/C23H30O2/c1-6-17-18(7-2)20(9-4)22(23(24)25-10-5)21(19(17)8-3)16-14-12-11-13-15-16/h11-15H,6-10H2,1-5H3
InChIKey:QCCPYDAYSQGXFB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:426.75
Molecular Formula:C24H33NZr
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.CCCCN1CC2=C(CC)[Zr]C(CC)=C2C1
InChI:1S/C14H23N.2C5H10.Zr/c1-4-7-10-15-11-13(8-5-2)14(12-15)9-6-3;2*1-2-4-5-3-1;/h4-7,10-12H2,1-3H3;2*1-5H2;
InChIKey:XXHFDDGWIYRYKW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:82.1436
Molecular Formula:C6H10
SMILES:CCC#CCC
InChI:1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3
InChIKey:DQQNMIPXXNPGCV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:287.4827
Molecular Formula:C20H33N
SMILES:CCCCN1Cc2c(C1)c(CC)c(CC)c(CC)c2CC
InChI:1S/C20H33N/c1-6-11-12-21-13-19-17(9-4)15(7-2)16(8-3)18(10-5)20(19)14-21/h6-14H2,1-5H3
InChIKey:VXFOJNQVMWLXFR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:379.535
Molecular Formula:C25H33NO2
SMILES:CCCCN1Cc2c(C1)c(CC)c(-c1ccccc1)c(C(=O)OCC)c2CC
InChI:1S/C25H33NO2/c1-5-9-15-26-16-21-19(6-2)23(18-13-11-10-12-14-18)24(25(27)28-8-4)20(7-3)22(21)17-26/h10-14H,5-9,15-17H2,1-4H3
InChIKey:QXGOLBNBJCUDCS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:426.75
Molecular Formula:C24H33NZr
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.CCCCN1CCC2=C(C)[Zr]C(CC)=C2C1
InChI:1S/C14H23N.2C5H10.Zr/c1-4-7-10-15-11-9-13(6-3)14(12-15)8-5-2;2*1-2-4-5-3-1;/h4-5,7,9-12H2,1-3H3;2*1-5H2;
InChIKey:KXTZLJVZASFEFK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:287.4827
Molecular Formula:C20H33N
SMILES:CCCCN1CCc2c(C)c(CC)c(CC)c(CC)c2C1
InChI:1S/C20H33N/c1-6-10-12-21-13-11-19-15(5)16(7-2)17(8-3)18(9-4)20(19)14-21/h6-14H2,1-5H3
InChIKey:NOSUNCDBAXMYCJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:142.1094
Molecular Formula:C6H6O4
SMILES:COC(=O)C#CC(=O)OC
InChI:1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3
InChIKey:VHILMKFSCRWWIJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:347.4486
Molecular Formula:C20H29NO4
SMILES:CCCCN1CCc2c(C)c(C(=O)OC)c(C(=O)OC)c(CC)c2C1
InChI:1S/C20H29NO4/c1-6-8-10-21-11-9-15-13(3)17(19(22)24-4)18(20(23)25-5)14(7-2)16(15)12-21/h6-12H2,1-5H3
InChIKey:JZTBPYNABXNDGU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:454.803
Molecular Formula:C26H37NZr
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.CCCCN1CCC2=C(CC)[Zr]C(CC)=C2CC1
InChI:1S/C16H27N.2C5H10.Zr/c1-4-7-12-17-13-10-15(8-5-2)16(9-6-3)11-14-17;2*1-2-4-5-3-1;/h4-7,10-14H2,1-3H3;2*1-5H2;
InChIKey:SKLGZSJPRXRBGU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:315.5359
Molecular Formula:C22H37N
SMILES:CCCCN1CCc2c(CC)c(CC)c(CC)c(CC)c2CC1
InChI:1S/C22H37N/c1-6-11-14-23-15-12-21-19(9-4)17(7-2)18(8-3)20(10-5)22(21)13-16-23/h6-16H2,1-5H3
InChIKey:IBPAJRHBVRQLHO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:577.869
Molecular Formula:C38H30Zr
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr]1C(=C(C(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C28H20.2C5H10.Zr/c1-5-13-23(14-6-1)21-27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)22-24-15-7-2-8-16-24;2*1-2-4-5-3-1;/h1-20H;2*1-5H2;
InChIKey:BJTRDBSXIDQNBL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:478.4541
Molecular Formula:C24H22N4O7
SMILES:CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)n1cnc2c(ncnc12)C#Cc1ccccc1
InChI:1S/C24H22N4O7/c1-14(29)32-11-19-21(33-15(2)30)22(34-16(3)31)24(35-19)28-13-27-20-18(25-12-26-23(20)28)10-9-17-7-5-4-6-8-17/h4-8,12-13,19,21-22,24H,11H2,1-3H3/t19-,21-,22-,24-/m1/s1
InChIKey:OKFBZTSYNDBWOH-VDEHWKIFSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:834.9125
Molecular Formula:C52H42N4O7
SMILES:CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)n1cnc2c(ncnc12)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChI:1S/C52H42N4O7/c1-32(57)60-29-40-49(61-33(2)58)50(62-34(3)59)52(63-40)56-31-55-48-47(53-30-54-51(48)56)46-44(38-25-15-7-16-26-38)42(36-21-11-5-12-22-36)41(35-19-9-4-10-20-35)43(37-23-13-6-14-24-37)45(46)39-27-17-8-18-28-39/h4-28,30-31,40,49-50,52H,29H2,1-3H3/t40-,49-,50-,52-/m1/s1
InChIKey:ZZZMZLLRLCWWTD-OJEDLYKDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:178.1598
Molecular Formula:C10H7FO2
SMILES:COC(=O)C#Cc1ccccc1F
InChI:1S/C10H7FO2/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h2-5H,1H3
InChIKey:GDUOCJAUYOYQNM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:342.447
Molecular Formula:C22H27FO2
SMILES:CCc1c(CC)c(CC)c(-c2ccccc2F)c(C(=O)OC)c1CC
InChI:1S/C22H27FO2/c1-6-14-15(7-2)17(9-4)21(22(24)25-5)20(16(14)8-3)18-12-10-11-13-19(18)23/h10-13H,6-9H2,1-5H3
InChIKey:WLKJSEXTLLYREV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:194.614
Molecular Formula:C10H7ClO2
SMILES:COC(=O)C#Cc1ccccc1Cl
InChI:1S/C10H7ClO2/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h2-5H,1H3
InChIKey:ZFZAZEWQSDUUER-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:358.902
Molecular Formula:C22H27ClO2
SMILES:CCc1c(CC)c(CC)c(-c2ccccc2Cl)c(C(=O)OC)c1CC
InChI:1S/C22H27ClO2/c1-6-14-15(7-2)17(9-4)21(22(24)25-5)20(16(14)8-3)18-12-10-11-13-19(18)23/h10-13H,6-9H2,1-5H3
InChIKey:HVBOAMRQAAXMEU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:190.1953
Molecular Formula:C11H10O3
SMILES:COC(=O)C#Cc1ccccc1OC
InChI:1S/C11H10O3/c1-13-10-6-4-3-5-9(10)7-8-11(12)14-2/h3-6H,1-2H3
InChIKey:GAILREFEWIRTQV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:354.4825
Molecular Formula:C23H30O3
SMILES:CCc1c(CC)c(CC)c(-c2ccccc2OC)c(C(=O)OC)c1CC
InChI:1S/C23H30O3/c1-7-15-16(8-2)18(10-4)22(23(24)26-6)21(17(15)9-3)19-13-11-12-14-20(19)25-5/h11-14H,7-10H2,1-6H3
InChIKey:ZUPNQALQGWVNFW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:174.1959
Molecular Formula:C11H10O2
SMILES:COC(=O)C#Cc1ccccc1C
InChI:1S/C11H10O2/c1-9-5-3-4-6-10(9)7-8-11(12)13-2/h3-6H,1-2H3
InChIKey:PYEFBLSKCJMIBB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:338.4831
Molecular Formula:C23H30O2
SMILES:CCc1c(CC)c(CC)c(-c2ccccc2C)c(C(=O)OC)c1CC
InChI:1S/C23H30O2/c1-7-16-17(8-2)19(10-4)22(23(24)25-6)21(18(16)9-3)20-14-12-11-13-15(20)5/h11-14H,7-10H2,1-6H3
InChIKey:JZIAYFQCVFAUIV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:228.1673
Molecular Formula:C11H7F3O2
SMILES:COC(=O)C#Cc1ccccc1C(F)(F)F
InChI:1S/C11H7F3O2/c1-16-10(15)7-6-8-4-2-3-5-9(8)11(12,13)14/h2-5H,1H3
InChIKey:HOUNQSDMDUGNPJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:392.4545
Molecular Formula:C23H27F3O2
SMILES:CCc1c(CC)c(CC)c(-c2ccccc2C(F)(F)F)c(C(=O)OC)c1CC
InChI:1S/C23H27F3O2/c1-6-14-15(7-2)17(9-4)21(22(27)28-5)20(16(14)8-3)18-12-10-11-13-19(18)23(24,25)26/h10-13H,6-9H2,1-5H3
InChIKey:FZCQRCBQAYIQJG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:441.804
Molecular Formula:C26H38Zr
SMILES:[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.CCCC1=C(CCC)C(CCC)=C(CCC)[Zr]1
InChI:1S/C16H28.2C5H10.Zr/c1-5-9-13-15(11-7-3)16(12-8-4)14-10-6-2;2*1-2-4-5-3-1;/h5-12H2,1-4H3;2*1-5H2;
InChIKey:QDQVPWIIYZJUIR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:147.013
Molecular Formula:C5H7Br
SMILES:CCCC#CBr
InChI:1S/C5H7Br/c1-2-3-4-5-6/h2-3H2,1H3
InChIKey:TWFJIRZDULTSKN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:354.6117
Molecular Formula:C26H42
SMILES:CCCC#Cc1c(CCC)c(CCC)c(CCC)c(CCC)c1CCC
InChI:1S/C26H42/c1-7-13-14-20-26-24(18-11-5)22(16-9-3)21(15-8-2)23(17-10-4)25(26)19-12-6/h7-13,15-19H2,1-6H3
InChIKey:USZLENGYBRKFLV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:298.5054
Molecular Formula:C22H34
SMILES:CCCC#Cc1c(CC)c(CC)c(CC)c(CC)c1CCC
InChI:1S/C22H34/c1-7-13-14-16-22-20(12-6)18(10-4)17(9-3)19(11-5)21(22)15-8-2/h7-13,15H2,1-6H3
InChIKey:JAJJLHLEPJOVMA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:144.642
Molecular Formula:C8H13Cl
SMILES:CCCCCCC#CCl
InChI:1S/C8H13Cl/c1-2-3-4-5-6-7-8-9/h2-6H2,1H3
InChIKey:DQCZBJYOVVSCBH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:382.6648
Molecular Formula:C28H46
SMILES:CCCCCCC#Cc1c(CC)c(CC)c(CC)c(CC)c1CCCCCC
InChI:1S/C28H46/c1-7-13-15-17-18-20-22-28-26(12-6)24(10-4)23(9-3)25(11-5)27(28)21-19-16-14-8-2/h7-19,21H2,1-6H3
InChIKey:IJTKKXCYLFEMKR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:161.04
Molecular Formula:C6H9Br
SMILES:CCCCC#CBr
InChI:1S/C6H9Br/c1-2-3-4-5-6-7/h2-4H2,1H3
InChIKey:IOKIELYKONFEPP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:310.5161
Molecular Formula:C23H34
SMILES:CCCCC#Cc1c(CC)c2CCCc2c(CC)c1CCCC
InChI:1S/C23H34/c1-5-9-11-12-15-21-19(8-4)23-17-13-16-22(23)18(7-3)20(21)14-10-6-2/h5-11,13-14,16-17H2,1-4H3
InChIKey:CFIYWSPLJOZNCT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:296.4895
Molecular Formula:C22H32
SMILES:CCCC#Cc1c(CC)c2CCCCc2c(CC)c1CCC
InChI:1S/C22H32/c1-5-9-10-14-20-18(8-4)22-16-12-11-15-21(22)17(7-3)19(20)13-6-2/h5-9,11-13,15-16H2,1-4H3
InChIKey:GRZTVSOOIGTCDW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:94.1112
Molecular Formula:C6H6O
SMILES:[H]C#CCOCC#C[H]
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:96.1702
Molecular Formula:C7H12
SMILES:CCCCC=C=C
InChI:1S/C7H12/c1-3-5-7-6-4-2/h5H,1,4,6-7H2,2H3
InChIKey:OEMWTWLQGRYBGM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:366.3625
Molecular Formula:C18H22O8
SMILES:CCCCc1cc(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c1C(=O)OC
InChI:1S/C18H22O8/c1-6-7-8-10-9-11(15(19)23-2)13(17(21)25-4)14(18(22)26-5)12(10)16(20)24-3/h9H,6-8H2,1-5H3
InChIKey:YNSWFPAIBHFKPF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:106.165
Molecular Formula:C8H10
SMILES:C#CCCCCC#C
InChI:1S/C8H10/c1-3-5-7-8-6-4-2/h1-2H,5-8H2
InChIKey:DSOJWVLXZNRKCS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:96.1271
Molecular Formula:C6H8O
SMILES:O=C1CCCC=C1
InChI:1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
InChIKey:FWFSEYBSWVRWGL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:202.2921
Molecular Formula:C14H18O
SMILES:O=C1CCCC2C=C3CCCCC3=CC12
InChI:1S/C14H18O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h8-9,12-13H,1-7H2
InChIKey:JXTPBPHYXGAIMB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:319.218
Molecular Formula:I2Zn
SMILES:I[Zn]I
InChI:1S/2HI.Zn/h2*1H;/q;;+2/p-2
InChIKey:UAYWVJHJZHQCIE-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:235.904
Molecular Formula:C6H4Br2
SMILES:BrC1=C(Br)C=CC=C1
InChI:1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H
InChIKey:WQONPSCCEXUXTQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:240.3832
Molecular Formula:C18H24
SMILES:CCC1=C(CC)C(CC)=C2C=CC=CC2=C1CC
InChI:1S/C18H24/c1-5-13-14(6-2)16(8-4)18-12-10-9-11-17(18)15(13)7-3/h9-12H,5-8H2,1-4H3
InChIKey:WXIYPVZBKMWRRU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:144.1699
Molecular Formula:C10H8O
SMILES:[H][C@]12O[C@]([H])(C=C1)C1=CC=CC=C21
InChI:1S/C10H8O/c1-2-4-8-7(3-1)9-5-6-10(8)11-9/h1-6,9-10H/t9-,10+
InChIKey:JWCGDNHAPBZVHD-AOOOYVTPSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:244.2857
Molecular Formula:C15H16O3
SMILES:COC(=O)\C=C(/C)[C@H]1C=Cc2ccccc2[C@H]1O
InChI:1S/C15H16O3/c1-10(9-14(16)18-2)12-8-7-11-5-3-4-6-13(11)15(12)17/h3-9,12,15,17H,1-2H3/b10-9+/t12-,15+/m1/s1
InChIKey:BEMZAMQAJKAKLS-RWPGPIAYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:240.2955
Molecular Formula:C13H20O4
SMILES:CCOC(=O)C(CC=C)(CC=C)C(=O)OCC
InChI:1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3
InChIKey:LYUUVYQGUMRKOV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:200.2316
Molecular Formula:C10H16O4
SMILES:CCOC(=O)C(CC=C)C(=O)OCC
InChI:1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3
InChIKey:GDWAYKGILJJNBB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:114.1648
Molecular Formula:C6H15Al
SMILES:CC[Al](CC)CC
InChI:1S/3C2H5.Al/c3*1-2;/h3*1H2,2H3;
InChIKey:VOITXYVAKOUIBA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:1.00794
Molecular Formula:H
SMILES:[H+]
InChI:1S/p+1
InChIKey:GPRLSGONYQIRFK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:254.3221
Molecular Formula:C14H22O4
SMILES:CCOC(=O)C(CC=C)(CC(C)=C)C(=O)OCC
InChI:1S/C14H22O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h6H,1,4,7-10H2,2-3,5H3
InChIKey:SBCXXCUHJQSEFQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:214.2582
Molecular Formula:C11H18O4
SMILES:CCOC(=O)C(CC(C)=C)C(=O)OCC
InChI:1S/C11H18O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h9H,3,5-7H2,1-2,4H3
InChIKey:XHPMGAMKZRNIIO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:254.3221
Molecular Formula:C14H22O4
SMILES:CCOC(=O)C(CC=C)(C\C=C/C)C(=O)OCC
InChI:1S/C14H22O4/c1-5-9-11-14(10-6-2,12(15)17-7-3)13(16)18-8-4/h5-6,9H,2,7-8,10-11H2,1,3-4H3/b9-5-
InChIKey:GEEYEBNSGLTHGF-UITAMQMPSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:214.2582
Molecular Formula:C11H18O4
SMILES:CCOC(=O)C(C\C=C\C)C(=O)OCC
InChI:1S/C11H18O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h4,7,9H,5-6,8H2,1-3H3/b7-4+
InChIKey:FAGUWAFYGLVLTA-QPJJXVBHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:316.3915
Molecular Formula:C19H24O4
SMILES:CCOC(=O)C(CC=C)(C\C=C/C1=CC=CC=C1)C(=O)OCC
InChI:1S/C19H24O4/c1-4-14-19(17(20)22-5-2,18(21)23-6-3)15-10-13-16-11-8-7-9-12-16/h4,7-13H,1,5-6,14-15H2,2-3H3/b13-10-
InChIKey:NAISISSXWDGNQZ-RAXLEYEMSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:276.3276
Molecular Formula:C16H20O4
SMILES:CCOC(=O)C(C\C=C\C1=CC=CC=C1)C(=O)OCC
InChI:1S/C16H20O4/c1-3-19-15(17)14(16(18)20-4-2)12-8-11-13-9-6-5-7-10-13/h5-11,14H,3-4,12H2,1-2H3/b11-8+
InChIKey:XNCACUBNWXVIHO-DHZHZOJOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:268.3487
Molecular Formula:C15H24O4
SMILES:CCOC(=O)C(CC=C)(CC=C(C)C)C(=O)OCC
InChI:1S/C15H24O4/c1-6-10-15(11-9-12(4)5,13(16)18-7-2)14(17)19-8-3/h6,9H,1,7-8,10-11H2,2-5H3
InChIKey:MAFLBLFCMZNUKC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:228.2848
Molecular Formula:C12H20O4
SMILES:CCOC(=O)C(CC=C(C)C)C(=O)OCC
InChI:1S/C12H20O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h7,10H,5-6,8H2,1-4H3
InChIKey:UXBLYMUHQJDAFO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:240.2955
Molecular Formula:C13H20O4
SMILES:CCOC(=O)C1(CCCC(=C)C1)C(=O)OCC
InChI:1S/C13H20O4/c1-4-16-11(14)13(12(15)17-5-2)8-6-7-10(3)9-13/h3-9H2,1-2H3
InChIKey:ORXGAGXXNJSWFJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:242.3114
Molecular Formula:C13H22O4
SMILES:CCOC(=O)C(CCCC(C)=C)C(=O)OCC
InChI:1S/C13H22O4/c1-5-16-12(14)11(13(15)17-6-2)9-7-8-10(3)4/h11H,3,5-9H2,1-2,4H3
InChIKey:XEIDZAFGPMNECJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:240.2955
Molecular Formula:C13H20O4
SMILES:CCOC(=O)C1(CC(C)C(=C)C1)C(=O)OCC
InChI:1S/C13H20O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13/h10H,3,5-8H2,1-2,4H3
InChIKey:BHAVTICCALJMJZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:242.3114
Molecular Formula:C13H22O4
SMILES:CCOC(=O)C(CC(C)C(C)=C)C(=O)OCC
InChI:1S/C13H22O4/c1-6-16-12(14)11(13(15)17-7-2)8-10(5)9(3)4/h10-11H,3,6-8H2,1-2,4-5H3
InChIKey:AUJDZZWPCXWWAP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:252.3062
Molecular Formula:C14H20O4
SMILES:CCOC(=O)C1(CCC(=C)C(=C)C1)C(=O)OCC
InChI:1S/C14H20O4/c1-5-17-12(15)14(13(16)18-6-2)8-7-10(3)11(4)9-14/h3-9H2,1-2H3
InChIKey:UTYLIKQAKACLIX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:254.3221
Molecular Formula:C14H22O4
SMILES:CCOC(=O)C(CCC(=C)C(C)=C)C(=O)OCC
InChI:1S/C14H22O4/c1-6-17-13(15)12(14(16)18-7-2)9-8-11(5)10(3)4/h12H,3,5-9H2,1-2,4H3
InChIKey:SZBJEIPMQIURFD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:177.966
Molecular Formula:C6H5ClZn
SMILES:Cl[Zn]C1=CC=CC=C1
InChI:1S/C6H5.ClH.Zn/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1
InChIKey:VFHDCDDYMMQCBF-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:318.4073
Molecular Formula:C19H26O4
SMILES:CCOC(=O)C(CC(C)C(=C)Cc1ccccc1)C(=O)OCC
InChI:1S/C19H26O4/c1-5-22-18(20)17(19(21)23-6-2)13-15(4)14(3)12-16-10-8-7-9-11-16/h7-11,15,17H,3,5-6,12-13H2,1-2,4H3
InChIKey:ZXUIUCTYPSSFMB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:184.113
Molecular Formula:Br2Mg
SMILES:Br[Mg]Br
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:191.992
Molecular Formula:C7H7ClZn
SMILES:CC1=CC=C([Zn]Cl)C=C1
InChI:1S/C7H7.ClH.Zn/c1-7-5-3-2-4-6-7;;/h3-6H,1H3;1H;/q;;+1/p-1
InChIKey:PVEASFGVCLREQR-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:332.4339
Molecular Formula:C20H28O4
SMILES:CCOC(=O)C(CC(C)C(=C)Cc1ccc(C)cc1)C(=O)OCC
InChI:1S/C20H28O4/c1-6-23-19(21)18(20(22)24-7-2)13-16(5)15(4)12-17-10-8-14(3)9-11-17/h8-11,16,18H,4,6-7,12-13H2,1-3,5H3
InChIKey:UYAHRHNVCSDRLH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:207.992
Molecular Formula:C7H7ClOZn
SMILES:COc1ccc([Zn]Cl)cc1
InChI:1S/C7H7O.ClH.Zn/c1-8-7-5-3-2-4-6-7;;/h3-6H,1H3;1H;/q;;+1/p-1
InChIKey:DIEPMOVVIALADV-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:348.4333
Molecular Formula:C20H28O5
SMILES:CCOC(=O)C(CC(C)C(=C)Cc1ccc(OC)cc1)C(=O)OCC
InChI:1S/C20H28O5/c1-6-24-19(21)18(20(22)25-7-2)13-15(4)14(3)12-16-8-10-17(23-5)11-9-16/h8-11,15,18H,3,6-7,12-13H2,1-2,4-5H3
InChIKey:SONSVZRNJJGFFK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:191.992
Molecular Formula:C7H7ClZn
SMILES:[CH3:7][C:2]1=[C:1]([Zn]Cl)[CH:6]=[CH:5][CH:4]=[CH:3]1
InChI:1S/C7H7.ClH.Zn/c1-7-5-3-2-4-6-7;;/h2-5H,1H3;1H;/q;;+1/p-1
InChIKey:JKLRTICYNUAENS-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:332.4339
Molecular Formula:C20H28O4
SMILES:CCOC(=O)C(CC(C)C(=C)Cc1ccccc1C)C(=O)OCC
InChI:1S/C20H28O4/c1-6-23-19(21)18(20(22)24-7-2)13-16(5)15(4)12-17-11-9-8-10-14(17)3/h8-11,16,18H,4,6-7,12-13H2,1-3,5H3
InChIKey:IHGLRYCTQIMQFR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:195.956
Molecular Formula:C6H4ClFZn
SMILES:FC1=CC=C([Zn]Cl)C=C1
InChI:1S/C6H4F.ClH.Zn/c7-6-4-2-1-3-5-6;;/h2-5H;1H;/q;;+1/p-1
InChIKey:HTZJCJCEPKYNGX-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:336.3978
Molecular Formula:C19H25FO4
SMILES:CCOC(=O)C(CC(C)C(=C)Cc1ccc(F)cc1)C(=O)OCC
InChI:1S/C19H25FO4/c1-5-23-18(21)17(19(22)24-6-2)12-14(4)13(3)11-15-7-9-16(20)10-8-15/h7-10,14,17H,3,5-6,11-12H2,1-2,4H3
InChIKey:AZSUJMTYCLJJEK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:250.029
Molecular Formula:C9H9ClO2Zn
SMILES:CCOC(=O)c1ccc([Zn]Cl)cc1
InChI:1S/C9H9O2.ClH.Zn/c1-2-11-9(10)8-6-4-3-5-7-8;;/h4-7H,2H2,1H3;1H;/q;;+1/p-1
InChIKey:IMSBMUCBHKNIPF-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:390.47
Molecular Formula:C22H30O6
SMILES:CCOC(=O)C(CC(C)C(=C)Cc1ccc(cc1)C(=O)OCC)C(=O)OCC
InChI:1S/C22H30O6/c1-6-26-20(23)18-11-9-17(10-12-18)13-15(4)16(5)14-19(21(24)27-7-2)22(25)28-8-3/h9-12,16,19H,4,6-8,13-14H2,1-3,5H3
InChIKey:XJPBXYNLYYRPGA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:244.3288
Molecular Formula:C16H20O2
SMILES:CCOC(=O)C(CC=C)(CC=C)c1ccccc1
InChI:1S/C16H20O2/c1-4-12-16(13-5-2,15(17)18-6-3)14-10-8-7-9-11-14/h4-5,7-11H,1-2,6,12-13H2,3H3
InChIKey:IIXHBTAQBCRKSI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:244.3288
Molecular Formula:C16H20O2
SMILES:CCOC(=O)C1(CC(C)C(=C)C1)c1ccccc1
InChI:1S/C16H20O2/c1-4-18-15(17)16(10-12(2)13(3)11-16)14-8-6-5-7-9-14/h5-9,13H,2,4,10-11H2,1,3H3
InChIKey:LSFSITKOQCCCFK-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:106.1219
Molecular Formula:C7H6O
SMILES:[H]C(=O)C1=CC=CC=C1
InChI:1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChIKey:HUMNYLRZRPPJDN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:100.1158
Molecular Formula:C5H8O2
SMILES:CC(=O)OCC=C
InChI:1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3
InChIKey:FWZUNOYOVVKUNF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:148.2017
Molecular Formula:C10H12O
SMILES:OC(CC=C)C1=CC=CC=C1
InChI:1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-5,7-8,10-11H,1,6H2
InChIKey:RGKVZBXSJFAZRE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:241.722
Molecular Formula:IIn
SMILES:[In]I
InChI:1S/HI.In.2H/h1H;;;/q;+1;;/p-1
InChIKey:DSKDJAFLAWCSBP-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:114.1457
Molecular Formula:C5H10N2O
SMILES:CN1CCN(C)C1=O
InChI:1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3
InChIKey:CYSGHNMQYZDMIA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:94.0495
Molecular Formula:C2H7O2P
SMILES:[H]P([H])(=O)OCC
InChI:1S/C2H7O2P/c1-2-4-5-3/h2,5H2,1H3
InChIKey:HOCOIDRZLNGZMV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:204.2463
Molecular Formula:C10H21O2P
SMILES:CCC\C=C(/CCC)P(=O)OCC
InChI:1S/C10H21O2P/c1-4-7-9-10(8-5-2)13(11)12-6-3/h9,13H,4-8H2,1-3H3/b10-9+
InChIKey:NPTSHZOCFKCDIM-MDZDMXLPSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:100.1589
Molecular Formula:C6H12O
SMILES:CCCCOC=C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:186.1895
Molecular Formula:C12H11P
SMILES:P(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C12H11P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
InChIKey:GPAYUJZHTULNBE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:302.3478
Molecular Formula:C18H23O2P
SMILES:CCCCOC(C)P(=O)(c1ccccc1)c1ccccc1
InChI:1S/C18H23O2P/c1-3-4-15-20-16(2)21(19,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16H,3-4,15H2,1-2H3
InChIKey:BOIJQICEBVVUAP-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:128.212
Molecular Formula:C8H16O
SMILES:CCCCOC(=C)CC
InChI:1S/C8H16O/c1-4-6-7-9-8(3)5-2/h3-7H2,1-2H3
InChIKey:DWTWTPBZEAHZHO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:330.4009
Molecular Formula:C20H27O2P
SMILES:CCCCOC(C)(CC)P(=O)(c1ccccc1)c1ccccc1
InChI:1S/C20H27O2P/c1-4-6-17-22-20(3,5-2)23(21,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16H,4-6,17H2,1-3H3
InChIKey:NYUTXZURMKIWBF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:72.1057
Molecular Formula:C4H8O
SMILES:COC(C)=C
InChI:1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3
InChIKey:YOWQWFMSQCOSBA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:274.2946
Molecular Formula:C16H19O2P
SMILES:COC(C)(C)P(=O)(c1ccccc1)c1ccccc1
InChI:1S/C16H19O2P/c1-16(2,18-3)19(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3
InChIKey:LVEAIXFMEFYNEN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:100.1589
Molecular Formula:C6H12O
SMILES:CCO\C=C\CC
InChI:1S/C6H12O/c1-3-5-6-7-4-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKey:AQTYNINXYJFSHD-AATRIKPKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:302.3478
Molecular Formula:C18H23O2P
SMILES:CCCC(OCC)P(=O)(c1ccccc1)c1ccccc1
InChI:1S/C18H23O2P/c1-3-11-18(20-4-2)21(19,16-12-7-5-8-13-16)17-14-9-6-10-15-17/h5-10,12-15,18H,3-4,11H2,1-2H3
InChIKey:NIDWAIWVOQXCHR-UHFFFAOYSA-N
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