
 CHEMBL293012

 54 58  0  0  0  0  0  0  0  0999 V2000
    2.0149    2.3013    0.3511 C   0  0  0  0  0
    2.9059    1.2626   -0.2375 C   0  0  0  0  0
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    6.0418   -4.0491    0.1633 C   0  0  0  0  0
    7.4451   -3.7425    0.1043 O   0  0  0  0  0
    7.8001   -2.4306    0.1948 C   0  0  0  0  0
    6.9087   -1.3730    0.0180 C   0  0  0  0  0
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    8.7789    0.1805    0.3540 C   0  0  0  0  0
    9.6381   -0.8938    0.5555 C   0  0  0  0  0
    9.1502   -2.1968    0.4633 C   0  0  0  0  0
    9.1182    1.5039    0.3720 O   0  0  0  0  0
   10.4442    1.8828    0.7553 C   0  0  0  0  0
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   10.3525    3.3124    1.2856 C   0  0  0  0  0
    5.7549   -4.6066    1.5587 C   0  0  0  0  0
    5.9463   -3.8149    2.7085 C   0  0  0  0  0
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    5.8281   -3.7467    5.1398 O   0  0  0  0  0
    3.7540   -3.4715   -0.5602 C   0  0  0  0  0
    3.5602   -4.5539   -1.0898 O   0  0  0  0  0
    2.7208   -2.7130   -0.1776 O   0  0  0  0  0
    1.5203    2.8845   -0.4320 H   0  0  0  0  0
    2.5865    2.9961    0.9758 H   0  0  0  0  0
    1.2369    1.8389    0.9680 H   0  0  0  0  0
    2.6370    1.4790   -2.3822 H   0  0  0  0  0
    4.3664   -0.4964   -2.6949 H   0  0  0  0  0
    5.9356   -4.8635   -0.5648 H   0  0  0  0  0
    6.7798    0.7940   -0.0770 H   0  0  0  0  0
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    9.8242   -3.0380    0.6071 H   0  0  0  0  0
   10.8209    1.2561    1.5719 H   0  0  0  0  0
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   11.4596    0.8278   -0.8593 H   0  0  0  0  0
   12.3823    2.1822   -0.1860 H   0  0  0  0  0
    9.9570    3.9912    0.5214 H   0  0  0  0  0
   11.3309    3.6804    1.6094 H   0  0  0  0  0
    9.6627    3.3604    2.1353 H   0  0  0  0  0
    6.2978   -2.7902    2.6489 H   0  0  0  0  0
    4.6764   -7.4903    3.0924 H   0  0  0  0  0
    5.1266   -6.5599    0.8315 H   0  0  0  0  0
    4.5790   -4.4447    6.6372 H   0  0  0  0  0
    6.2644   -5.0156    6.7173 H   0  0  0  0  0
    1.9265   -3.2089   -0.4669 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
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 20 48  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL293012

>  <PubChem CID>
9868379

>  <Formula>
C25H22O6S

>  <Molecular Weight>
450.505000

>  <IUPAC Name>
2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(S1)C2=C(C(OC3=C2C=C(C=C3)OC(C)C)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <Isomeric SMILES>
CC1=CC=C(S1)C2=C(C(OC3=C2C=C(C=C3)OC(C)C)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H22O6S/c1-13(2)30-16-6-8-18-17(11-16)22(21-9-4-14(3)32-21)23(25(26)27)24(31-18)15-5-7-19-20(10-15)29-12-28-19/h4-11,13,24H,12H2,1-3H3,(H,26,27)

>  <InChI Key>
FSKVJGRQYIHVTI-UHFFFAOYSA-N

