10833730
  -OEChem-05092411302D

 63 65  0     1  0  0  0  0  0999 V2000
   11.5942   -1.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    1.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.3405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5942    0.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4602   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3702    0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5781    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4762    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9602   -2.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4602   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3782    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8342    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8342   -1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4723    2.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5674   -2.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1930   -0.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3270    0.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5748   -0.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9819    0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3601    1.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9690    1.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4233   -2.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2702   -2.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4971   -1.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4602   -1.9605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0802   -1.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4602   -0.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9164    1.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8414   -2.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924   -0.0076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   -2.8445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003   -2.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0923    2.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4699    3.3487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8523    2.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0965   -0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487   -0.4648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -1.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317   -3.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8795   -3.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031   -2.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317   -1.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3125    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -2.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683   -2.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -1.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -2.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363   -2.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 57  1  0  0  0  0
  3 28  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 18  2  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10833730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAHgAACAAAD0SBmAAyBoAABgCQBiBCAAACCAAgIAAAiAAGCIgMpyKGMRqCeCClwBUIuA+A4PwPwAABCAAIAACAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyl-octanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c][1]benzopyran-3-yl]-7-methyloctanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(6<I>a</I><I>R</I>,10<I>a</I><I>R</I>)-1-hydroxy-6,6,9-trimethyl-6<I>a</I>,7,10,10<I>a</I>-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanenitrile

> <PUBCHEM_IUPAC_NAME>
7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(6aR,10aR)-6,6,9-trimethyl-1-oxidanyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyl-octanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyl-caprylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H35NO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-12,14H2,1-5H3/t19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RVTLXKSJDYALPU-WOJBJXKFSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
381.266779359

> <PUBCHEM_MOLECULAR_FORMULA>
C25H35NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2C(C1)C3=C(C=C(C=C3OC2(C)C)C(C)(C)CCCCCC#N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3OC2(C)C)C(C)(C)CCCCCC#N)O

> <PUBCHEM_CACTVS_TPSA>
53.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.266779359

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
16  19  8
17  18  8
17  19  8
4  29  6
5  30  5
9  10  8
9  16  8

$$$$