133645867
  -OEChem-04292400392D

 42 46  0     1  0  0  0  0  0999 V2000
    8.6480    1.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -2.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654    1.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    0.5827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2962    0.3748    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0091    1.5337    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6782    2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -0.6207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6564    2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393   -1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9988   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7248   -1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778   -0.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    2.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    2.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    2.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982   -0.4837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    2.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780    2.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -0.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    2.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -1.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -0.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   -2.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    0.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1881   -2.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3318   -1.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133645867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFixQAAAHgAQAAAADSjhmAYwwIPAAACIAi1S0ACCAAAlAgAIiIEIZMgIYDrAlZGUIQhglgDIyYcci8CegAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
14-oxo-2,3,10,11,12,21-hexahydro-1H-yohimban-21-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
14-oxo-2,3,10,11,12,21-hexahydro-1H-yohimban-21-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
14-oxo-2,3,10,11,12,21-hexahydro-1<I>H</I>-yohimban-21-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
14-oxo-2,3,10,11,12,21-hexahydro-1H-yohimban-21-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
14-oxidanylidene-2,3,10,11,12,21-hexahydro-1H-yohimban-21-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
14-keto-2,3,10,11,12,21-hexahydro-1H-yohimban-21-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O2/c23-11-16-12-5-1-2-7-15(12)20(24)22-10-9-14-13-6-3-4-8-17(13)21-18(14)19(16)22/h1-8,11,14,16,18-19,21H,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
PFCOCSIZTVLBIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
318.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2C(C(C3=CC=CC=C3C2=O)C=O)C4C1C5=CC=CC=C5N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2C(C(C3=CC=CC=C3C2=O)C=O)C4C1C5=CC=CC=C5N4

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
11  12  8
11  16  8
12  18  8
13  15  8
13  19  8
15  20  8
16  21  8
18  22  8
19  23  8
20  24  8
21  22  8
23  24  8
6  3  3
5  4  3
7  8  3
9  17  3

$$$$
