
 CHEMBL2064052

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.3140    0.5670    0.8155 C   0  0  0  0  0
    1.7126    0.1109    0.3522 C   0  0  0  0  0
    2.1527   -1.1373    1.1623 C   0  0  0  0  0
    1.1967   -2.3413    1.0346 C   0  0  0  0  0
    1.9234   -3.6780    0.9356 C   0  0  0  0  0
    2.8898   -3.6750   -0.2436 C   0  0  0  0  0
    3.8550   -2.4847   -0.2364 C   0  0  0  0  0
    3.6366   -1.5024    0.9331 C   0  0  0  0  0
    4.5050   -0.2656    0.8236 C   0  0  0  0  0
    3.9175    0.9961    0.6615 C   0  0  0  0  0
    2.5710    1.2274    0.6448 O   0  0  0  0  0
    4.6994    2.1494    0.5387 C   0  0  0  0  0
    6.0919    2.0647    0.5463 C   0  0  0  0  0
    6.6972    0.8262    0.7507 C   0  0  0  0  0
    5.9086   -0.3164    0.8954 C   0  0  0  0  0
    6.6063   -1.4687    1.1310 O   0  0  0  0  0
    6.8812    3.3132    0.3983 C   0  0  0  0  0
    6.4214    4.3629    0.8419 O   0  0  0  0  0
    8.2099    3.3313   -0.2682 C   0  0  0  0  0
    9.1517    4.2765    0.1579 C   0  0  0  0  0
   10.4099    4.3351   -0.4438 C   0  0  0  0  0
   10.7281    3.4575   -1.4793 C   0  0  0  0  0
    9.7859    2.5301   -1.9240 C   0  0  0  0  0
    8.5239    2.4711   -1.3276 C   0  0  0  0  0
    2.1475   -3.6327   -1.4622 O   0  0  0  0  0
    1.6704   -0.0600   -1.1755 C   0  0  0  0  0
    0.2973    0.7322    1.8991 H   0  0  0  0  0
   -0.4660   -0.1579    0.5633 H   0  0  0  0  0
    0.0457    1.5271    0.3583 H   0  0  0  0  0
    2.1090   -0.8289    2.2206 H   0  0  0  0  0
    0.5299   -2.3625    1.9059 H   0  0  0  0  0
    0.5382   -2.2400    0.1661 H   0  0  0  0  0
    1.1789   -4.4732    0.8093 H   0  0  0  0  0
    2.4614   -3.8836    1.8683 H   0  0  0  0  0
    3.4619   -4.6096   -0.2546 H   0  0  0  0  0
    4.8719   -2.8914   -0.1708 H   0  0  0  0  0
    3.8303   -1.9619   -1.1985 H   0  0  0  0  0
    3.9543   -2.0202    1.8506 H   0  0  0  0  0
    4.2128    3.1166    0.4252 H   0  0  0  0  0
    7.7769    0.7332    0.8291 H   0  0  0  0  0
    6.0226   -2.1167    1.5540 H   0  0  0  0  0
    8.9051    4.9702    0.9597 H   0  0  0  0  0
   11.1379    5.0690   -0.1068 H   0  0  0  0  0
   11.7080    3.5043   -1.9477 H   0  0  0  0  0
   10.0319    1.8575   -2.7423 H   0  0  0  0  0
    7.7967    1.7603   -1.7109 H   0  0  0  0  0
    1.5979   -4.4344   -1.5039 H   0  0  0  0  0
    2.6652   -0.2044   -1.6024 H   0  0  0  0  0
    1.2887    0.8535   -1.6485 H   0  0  0  0  0
    1.0298   -0.8882   -1.4889 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 26  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 16 41  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2064052

>  <PubChem CID>
66552918

>  <Formula>
C22H24O4

>  <Molecular Weight>
352.430000

>  <IUPAC Name>
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(C2CCC(CC2C3=C(O1)C=C(C=C3O)C(=O)C4=CC=CC=C4)O)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@H](C[C@H]2C3=C(O1)C=C(C=C3O)C(=O)C4=CC=CC=C4)O)C

>  <InChI Std. ID>
InChI=1S/C22H24O4/c1-22(2)17-9-8-15(23)12-16(17)20-18(24)10-14(11-19(20)26-22)21(25)13-6-4-3-5-7-13/h3-7,10-11,15-17,23-24H,8-9,12H2,1-2H3/t15-,16-,17-/m1/s1

>  <InChI Key>
ABTWAWOMIJTOGW-BRWVUGGUSA-N

