
 CHEMBL92607

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.5006    1.1635    5.4721 C   0  0  0  0  0
    1.9115    0.9101    4.2351 C   0  0  0  0  0
    2.6283    0.2364    3.2455 C   0  0  0  0  0
    3.9412   -0.1936    3.4864 C   0  0  0  0  0
    4.5264    0.0736    4.7316 C   0  0  0  0  0
    3.8075    0.7474    5.7204 C   0  0  0  0  0
    4.7071   -0.9282    2.4146 C   0  0  0  0  0
    5.0499   -0.0053    1.3800 O   0  0  0  0  0
    5.6097   -0.5384    0.2497 C   0  0  0  0  0
    5.7477    0.3490   -0.8167 C   0  0  0  0  0
    6.3021   -0.0810   -2.0203 C   0  0  0  0  0
    6.7015   -1.4106   -2.1670 C   0  0  0  0  0
    6.5572   -2.3255   -1.1131 C   0  0  0  0  0
    6.0455   -1.8589    0.1042 C   0  0  0  0  0
    7.0187   -3.7122   -1.3266 C   0  0  0  0  0
    6.5454   -4.8786   -0.8276 C   0  0  0  0  0
    5.4092   -4.9972    0.1035 C   0  0  0  0  0
    5.6413   -5.1361    1.4806 C   0  0  0  0  0
    4.5718   -5.2774    2.3668 C   0  0  0  0  0
    3.2652   -5.2994    1.8819 C   0  0  0  0  0
    3.0257   -5.1691    0.5138 C   0  0  0  0  0
    4.0932   -5.0118   -0.3736 C   0  0  0  0  0
    7.2347   -6.1084   -1.3185 C   0  0  0  0  0
    8.1843   -6.1581   -2.0832 O   0  0  0  0  0
    6.6876   -7.2406   -0.8389 O   0  0  0  0  0
    1.9433    1.6911    6.2416 H   0  0  0  0  0
    0.8952    1.2408    4.0384 H   0  0  0  0  0
    2.1631    0.0503    2.2797 H   0  0  0  0  0
    5.5475   -0.2387    4.9385 H   0  0  0  0  0
    4.2691    0.9508    6.6828 H   0  0  0  0  0
    4.0730   -1.7375    2.0294 H   0  0  0  0  0
    5.6189   -1.3610    2.8442 H   0  0  0  0  0
    5.4236    1.3808   -0.7067 H   0  0  0  0  0
    6.4187    0.6177   -2.8449 H   0  0  0  0  0
    7.1268   -1.7253   -3.1180 H   0  0  0  0  0
    6.0006   -2.5341    0.9469 H   0  0  0  0  0
    7.8558   -3.7626   -2.0262 H   0  0  0  0  0
    6.6575   -5.1337    1.8691 H   0  0  0  0  0
    4.7582   -5.3826    3.4323 H   0  0  0  0  0
    2.4328   -5.4275    2.5693 H   0  0  0  0  0
    2.0069   -5.2002    0.1362 H   0  0  0  0  0
    3.8920   -4.9193   -1.4380 H   0  0  0  0  0
    7.2111   -7.9537   -1.2521 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL92607

>  <PubChem CID>
10735178

>  <Formula>
C22H18O3

>  <Molecular Weight>
330.383000

>  <IUPAC Name>
(E)-2-phenyl-3-(3-phenylmethoxyphenyl)prop-2-enoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2=CC=CC(=C2)C=C(C3=CC=CC=C3)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=CC=CC(=C2)/C=C(\C3=CC=CC=C3)/C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H18O3/c23-22(24)21(19-11-5-2-6-12-19)15-18-10-7-13-20(14-18)25-16-17-8-3-1-4-9-17/h1-15H,16H2,(H,23,24)/b21-15+

>  <InChI Key>
AHEXSTGFORDNHH-RCCKNPSSSA-N

