
 CHEMBL2112646

 64 66  0  0  0  0  0  0  0  0999 V2000
    1.6412    0.0204   -1.2726 C   0  0  0  0  0
    2.7581    0.5607   -0.4268 C   0  0  0  0  0
    3.4861   -0.2264    0.3835 C   0  0  0  0  0
    4.6376    0.2704    1.2096 C   0  0  0  0  0
    5.1280    1.6650    0.7801 C   0  0  0  0  0
    3.9267    2.6081    0.5781 C   0  0  0  0  0
    3.0145    2.0461   -0.5383 C   0  0  0  0  0
    4.4065    4.0205    0.3226 C   0  0  0  0  0
    5.7170    4.3922    0.6398 C   0  0  0  0  0
    6.1704    5.6920    0.3941 C   0  0  0  0  0
    5.3175    6.6594   -0.1476 C   0  0  0  0  0
    3.9949    6.3058   -0.4257 C   0  0  0  0  0
    3.5442    5.0042   -0.1888 C   0  0  0  0  0
    5.8017    8.0689   -0.3785 C   0  0  0  0  0
    5.5239    8.9591    0.8339 C   0  0  0  0  0
    6.0103   10.3915    0.6064 C   0  0  0  0  0
    5.7259   11.2647    1.8328 C   0  0  0  0  0
    6.2214   12.7009    1.6272 C   0  0  0  0  0
    5.9808   13.6679    2.8187 C   0  0  0  0  0
    6.5640   15.0456    2.4474 C   0  0  0  0  0
    4.4788   13.8363    3.1034 C   0  0  0  0  0
    6.6841   13.1692    4.0925 C   0  0  0  0  0
    6.6472    3.5508    1.1841 O   0  0  0  0  0
    6.1727    2.3021    1.7275 C   0  0  0  0  0
    5.6752    2.5580    3.1612 C   0  0  0  0  0
    7.4288    1.4166    1.8139 C   0  0  0  0  0
    0.6921    0.4888   -0.9930 H   0  0  0  0  0
    1.5254   -1.0626   -1.1590 H   0  0  0  0  0
    1.8335    0.2264   -2.3305 H   0  0  0  0  0
    3.2623   -1.2885    0.4581 H   0  0  0  0  0
    5.4582   -0.4493    1.1126 H   0  0  0  0  0
    4.3234    0.2643    2.2584 H   0  0  0  0  0
    5.6168    1.5551   -0.2024 H   0  0  0  0  0
    3.3373    2.6379    1.5059 H   0  0  0  0  0
    2.0491    2.5660   -0.5042 H   0  0  0  0  0
    3.4523    2.2482   -1.5248 H   0  0  0  0  0
    7.1985    5.9471    0.6423 H   0  0  0  0  0
    3.3027    7.0432   -0.8264 H   0  0  0  0  0
    2.5054    4.7739   -0.4098 H   0  0  0  0  0
    5.3131    8.4788   -1.2714 H   0  0  0  0  0
    6.8762    8.0554   -0.6007 H   0  0  0  0  0
    6.0177    8.5415    1.7208 H   0  0  0  0  0
    4.4477    8.9693    1.0492 H   0  0  0  0  0
    5.5108   10.8160   -0.2726 H   0  0  0  0  0
    7.0870   10.3865    0.3984 H   0  0  0  0  0
    6.2176   10.8183    2.7039 H   0  0  0  0  0
    4.6480   11.2614    2.0267 H   0  0  0  0  0
    5.7381   13.1127    0.7310 H   0  0  0  0  0
    7.2969   12.6693    1.4063 H   0  0  0  0  0
    7.6397   14.9797    2.2498 H   0  0  0  0  0
    6.4193   15.7696    3.2572 H   0  0  0  0  0
    6.0827   15.4503    1.5503 H   0  0  0  0  0
    4.0242   12.9044    3.4538 H   0  0  0  0  0
    3.9405   14.1579    2.2052 H   0  0  0  0  0
    4.3080   14.5898    3.8806 H   0  0  0  0  0
    6.2406   12.2400    4.4644 H   0  0  0  0  0
    6.6071   13.9072    4.8992 H   0  0  0  0  0
    7.7487   12.9865    3.9097 H   0  0  0  0  0
    4.8080    3.2254    3.1852 H   0  0  0  0  0
    6.4520    3.0595    3.7515 H   0  0  0  0  0
    5.4092    1.6305    3.6770 H   0  0  0  0  0
    7.8328    1.2160    0.8149 H   0  0  0  0  0
    7.2305    0.4608    2.3086 H   0  0  0  0  0
    8.2262    1.9255    2.3689 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  2  0  0  0
  2  7  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 24  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
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 17 18  1  0  0  0
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 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 26 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112646

>  <PubChem CID>
71452701

>  <Formula>
C25H38O

>  <Molecular Weight>
354.578000

>  <IUPAC Name>
(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=CCC2C(C1)C3=C(C=C(C=C3)CCCCCC(C)(C)C)OC2(C)C

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

>  <InChI Std. ID>
InChI=1S/C25H38O/c1-18-11-14-22-21(16-18)20-13-12-19(17-23(20)26-25(22,5)6)10-8-7-9-15-24(2,3)4/h11-13,17,21-22H,7-10,14-16H2,1-6H3/t21-,22+/m0/s1

>  <InChI Key>
BEBBFNSWULOPQQ-FCHUYYIVSA-N

