
 BHPI

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.9813   -0.3129    0.5529 C   0  0  0  0  0
    2.4368    0.0267    0.4906 C   0  0  0  0  0
    2.8973    1.3032    0.8424 C   0  0  0  0  0
    4.2676    1.6177    0.8082 C   0  0  0  0  0
    5.2108    0.6647    0.4183 C   0  0  0  0  0
    4.7609   -0.5993    0.0591 C   0  0  0  0  0
    3.3974   -0.9011    0.1157 C   0  0  0  0  0
    3.1870   -2.2249   -0.2327 N   0  0  0  0  0
    4.3782   -2.8762   -0.5301 C   0  0  0  0  0
    4.4519   -4.0665   -0.8046 O   0  0  0  0  0
    5.5562   -1.8191   -0.4252 C   0  0  0  0  0
    6.1462   -1.6806   -1.8543 C   0  0  0  0  0
    5.9234   -0.5558   -2.6706 C   0  0  0  0  0
    6.4519   -0.4867   -3.9629 C   0  0  0  0  0
    7.1993   -1.5426   -4.4625 C   0  0  0  0  0
    7.4284   -2.6741   -3.6917 C   0  0  0  0  0
    6.9010   -2.7425   -2.3990 C   0  0  0  0  0
    7.6868   -1.4340   -5.7301 O   0  0  0  0  0
    6.6042   -2.2171    0.6447 C   0  0  0  0  0
    7.9084   -1.6814    0.6085 C   0  0  0  0  0
    8.8563   -2.0164    1.5791 C   0  0  0  0  0
    8.5103   -2.8765    2.6105 C   0  0  0  0  0
    7.2276   -3.4017    2.6934 C   0  0  0  0  0
    6.2793   -3.0678    1.7206 C   0  0  0  0  0
    9.4648   -3.1815    3.5345 O   0  0  0  0  0
    0.3673    0.5829    0.6945 H   0  0  0  0  0
    0.7883   -0.9942    1.3875 H   0  0  0  0  0
    0.6569   -0.7851   -0.3806 H   0  0  0  0  0
    2.1928    2.0730    1.1529 H   0  0  0  0  0
    4.5959    2.6166    1.0891 H   0  0  0  0  0
    6.2666    0.9164    0.3922 H   0  0  0  0  0
    2.2964   -2.6980   -0.2448 H   0  0  0  0  0
    5.3250    0.2857   -2.3316 H   0  0  0  0  0
    6.2698    0.3884   -4.5803 H   0  0  0  0  0
    8.0029   -3.5124   -4.0733 H   0  0  0  0  0
    7.0750   -3.6463   -1.8137 H   0  0  0  0  0
    8.1550   -2.2558   -5.9510 H   0  0  0  0  0
    8.2061   -0.9981   -0.1857 H   0  0  0  0  0
    9.8602   -1.6060    1.5274 H   0  0  0  0  0
    6.9429   -4.0677    3.5018 H   0  0  0  0  0
    5.2816   -3.4900    1.8209 H   0  0  0  0  0
    9.0872   -3.8088    4.1723 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
BHPI

>  <PubChem CID>
3860640

>  <Formula>
C21H17NO3

>  <Molecular Weight>
331.371000

>  <IUPAC Name>
3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC2=C1NC(=O)C2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

>  <Isomeric SMILES>
CC1=CC=CC2=C1NC(=O)C2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C21H17NO3/c1-13-3-2-4-18-19(13)22-20(25)21(18,14-5-9-16(23)10-6-14)15-7-11-17(24)12-8-15/h2-12,23-24H,1H3,(H,22,25)

>  <InChI Key>
FABLAHMQSQFDHR-UHFFFAOYSA-N

