65833
  -OEChem-05072404022D

 40 41  0     1  0  0  0  0  0999 V2000
    4.5981    1.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9641    0.8730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4641    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    1.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -0.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467    0.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    2.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    1.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    2.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADwDBmAQyAINAAACIAiFSEAACAAAgAAAIiIEIAIgIIDKAlRGEIAAglgCIiAccicCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-cyclopropanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-1-cyclopropanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>)-2-(aminomethyl)-<I>N</I>,<I>N</I>-diethyl-1-phenylcyclopropane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-cyclopropane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-cyclopropanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GJJFMKBJSRMPLA-HIFRSBDPSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
246.173213330

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
246.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
46.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.173213330

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  14  8
11  15  8
14  16  8
15  16  8
4  9  5
5  7  5
8  10  8
8  11  8

$$$$