5407
 OpenBabel05082101102D

 46 49  0  0  1  0  0  0  0  0999 V2000
    2.9686   -2.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628   -4.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    4.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -0.3137    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9847    0.1863    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8507   -1.3137    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9847   -1.8137    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9686    1.2278    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1187   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -2.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -2.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -0.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192    0.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -0.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    0.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -0.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -1.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -1.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -0.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -1.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    1.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    1.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -1.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -2.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -2.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    0.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    1.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -3.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -2.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    3.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    3.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5407

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
602

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAADQAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAAAAAAgAAAICAEAAEgAABIAAQACAAAEgAAIAYOIzPDPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f][1]benzopyran-2,8-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
10<I>a</I>,12<I>a</I>-dimethyl-4,4<I>a</I>,4<I>b</I>,5,6,10<I>b</I>,11,12-octahydro-3<I>H</I>-naphtho[2,1-f]chromene-2,8-dione

>  <PUBCHEM_IUPAC_NAME>
10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BPEWUONYVDABNZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
300.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
300.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC(=O)O2)CCC4=CC(=O)C=CC34C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC(=O)O2)CCC4=CC(=O)C=CC34C

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
4  11  3
5  9  3
6  12  3
7  15  3
8  16  3

$$$$
