62034
  -OEChem-04262400512D

 52 54  0     1  0  0  0  0  0999 V2000
    2.3162   -2.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -1.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7000   -0.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8061   -1.5780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8061    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -2.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480    2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219    3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -1.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    0.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    0.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -0.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -1.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -2.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646   -2.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    0.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -0.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -3.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -1.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -0.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    1.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    0.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -2.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -2.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -2.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    1.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754    0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -3.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456    2.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823    2.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419    2.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243    3.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6019    3.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7701    0.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179    1.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3942    2.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  6  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  1  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  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 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBAAAAHAAQAAAADwDBGAQyAIBAAACAAiBCAAACAAAgAAAIiIAAAIgIICKAkRCAIAAggAAIiAcQgMAPwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,4<I>a</I><I>S</I>,10<I>a</I><I>R</I>)-1,4<I>a</I>-dimethyl-7-propan-2-yl-2,3,4,9,10,10<I>a</I>-hexahydrophenanthren-1-yl]methanamine

> <PUBCHEM_IUPAC_NAME>
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JVVXZOOGOGPDRZ-SLFFLAALSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
285.245649993

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31N

> <PUBCHEM_MOLECULAR_WEIGHT>
285.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CN)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CN)C

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.245649993

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
14  16  8
15  18  8
16  17  8
17  18  8
2  22  6
3  12  5
4  13  5
9  14  8
9  15  8

$$$$