
 CHEMBL382684

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.2586    1.1531    0.8655 C   0  0  0  0  0
    2.6786    1.3727    0.4226 C   0  0  0  0  0
    3.6153    0.4222    0.5262 C   0  0  0  0  0
    5.0390    0.6285    0.1186 C   0  0  0  0  0
    5.4932    2.0995    0.0898 C   0  0  0  0  0
    4.4377    2.9926   -0.5972 C   0  0  0  0  0
    2.9782    2.7388   -0.1369 C   0  0  0  0  0
    4.7846    4.4588   -0.4430 C   0  0  0  0  0
    5.7405    4.8727    0.4853 C   0  0  0  0  0
    6.0065    6.2320    0.6836 C   0  0  0  0  0
    5.2985    7.2177   -0.0147 C   0  0  0  0  0
    4.3620    6.8061   -0.9709 C   0  0  0  0  0
    4.1221    5.4470   -1.1854 C   0  0  0  0  0
    3.2064    5.0645   -2.1270 O   0  0  0  0  0
    5.5029    8.6403    0.2837 C   0  0  0  0  0
    4.4588    9.4122    0.8169 C   0  0  0  0  0
    4.6489   10.7603    1.1322 C   0  0  0  0  0
    5.8924   11.3660    0.9280 C   0  0  0  0  0
    6.9329   10.6088    0.3795 C   0  0  0  0  0
    6.7420    9.2585    0.0685 C   0  0  0  0  0
    6.0872   12.8198    1.2410 C   0  0  0  0  0
    6.4824    4.0261    1.2586 O   0  0  0  0  0
    5.9736    2.6894    1.4457 C   0  0  0  0  0
    4.9405    2.7352    2.5803 C   0  0  0  0  0
    7.1941    1.9034    1.9697 C   0  0  0  0  0
    0.9677    1.9158    1.5939 H   0  0  0  0  0
    1.1217    0.1761    1.3378 H   0  0  0  0  0
    0.5806    1.2138    0.0087 H   0  0  0  0  0
    3.3573   -0.5613    0.9164 H   0  0  0  0  0
    5.1559    0.1997   -0.8844 H   0  0  0  0  0
    5.6845    0.0335    0.7708 H   0  0  0  0  0
    6.3793    2.1305   -0.5665 H   0  0  0  0  0
    4.4879    2.7513   -1.6697 H   0  0  0  0  0
    2.6794    3.4833    0.6106 H   0  0  0  0  0
    2.3152    2.9000   -0.9963 H   0  0  0  0  0
    6.7449    6.5174    1.4301 H   0  0  0  0  0
    3.8166    7.5578   -1.5356 H   0  0  0  0  0
    2.8706    5.8557   -2.5792 H   0  0  0  0  0
    3.4886    8.9589    1.0087 H   0  0  0  0  0
    3.8207   11.3305    1.5474 H   0  0  0  0  0
    7.9042   11.0624    0.1947 H   0  0  0  0  0
    7.5702    8.6896   -0.3489 H   0  0  0  0  0
    7.1340   13.0322    1.4812 H   0  0  0  0  0
    5.4890   13.1136    2.1098 H   0  0  0  0  0
    5.7905   13.4300    0.3828 H   0  0  0  0  0
    4.0831    3.3675    2.3371 H   0  0  0  0  0
    5.3820    3.1881    3.4779 H   0  0  0  0  0
    4.5816    1.7389    2.8543 H   0  0  0  0  0
    7.9665    1.8179    1.1963 H   0  0  0  0  0
    6.9312    0.8986    2.3128 H   0  0  0  0  0
    7.6637    2.4298    2.8098 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  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5 23  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL382684

>  <PubChem CID>
44409348

>  <Formula>
C23H26O2

>  <Molecular Weight>
334.459000

>  <IUPAC Name>
(6aR,10aR)-6,6,9-trimethyl-3-(4-methylphenyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CCC2C(C1)C3=C(C=C(C=C3O)C4=CC=C(C=C4)C)OC2(C)C

>  <Isomeric SMILES>
CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3O)C4=CC=C(C=C4)C)OC2(C)C

>  <InChI Std. ID>
InChI=1S/C23H26O2/c1-14-5-8-16(9-6-14)17-12-20(24)22-18-11-15(2)7-10-19(18)23(3,4)25-21(22)13-17/h5-9,12-13,18-19,24H,10-11H2,1-4H3/t18-,19-/m1/s1

>  <InChI Key>
BNNTYBVRZLELKE-RTBURBONSA-N

