119590
  -OEChem-04192418552D

 53 55  0     1  0  0  0  0  0999 V2000
    5.4672   -0.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -2.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    0.6225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7632    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265    1.5884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6581    0.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0001    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    3.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5327   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -2.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248   -1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2645   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2819   -1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -3.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065    2.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    1.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    0.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -0.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    0.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -0.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    4.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    3.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245    3.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    3.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289    2.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018   -1.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -0.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187   -1.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    0.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -2.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356   -2.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7959   -0.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242   -1.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -3.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -4.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -3.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -2.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -1.5211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -1.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119590

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAABAAAAHgAAAAAAD0ThmAYyAIMABACAAiBCAAACAAAgAAAIiAAICIgKJiKAMRiDMAAkwAEYqAeAwPAPgAAAAAAAAACAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-2-[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-norbornan-2-yl]oxy-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-2-[[(1<I>R</I>,2<I>S</I>,4<I>R</I>)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[2-[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-norbornan-2-yl]oxyethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QOBGWWQAMAPULA-RLLQIKCJSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
301.240564612

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31NO

> <PUBCHEM_MOLECULAR_WEIGHT>
301.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC1(C(C2)(C3=CC=CC=C3)OCCN(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C3=CC=CC=C3)OCCN(C)C

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.240564612

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6  1  5
13  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
3  10  5
5  23  6

$$$$