6438339
  -OEChem-10101305032D

 55 56  0     1  0  0  0  0  0999 V2000
    3.3684    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    7.1200    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1709    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    9.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    9.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    6.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0369    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    5.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    6.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    6.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    6.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881    6.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    7.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1542    7.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    8.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805    8.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    8.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    9.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   10.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   10.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    9.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    7.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    7.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    5.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    5.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    5.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    5.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    7.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    8.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    7.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    7.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900    5.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    5.7689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    7.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368    6.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    8.9597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4554    8.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 55  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 18  2  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
385

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAEAAAAAAAAAAAAGAAAAAAAAAAwYAAAAAAAAAABQAAAHAAAAAAADYjBGAQyAIMAAACAAiBCAACCAAAgAAAIiAAIBIgIICKAkRGEIAhggACIiAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-(cyclopropylmethyl)-N-methyl-3,6-diphenyl-hex-5-en-3-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-(cyclopropylmethyl)-N-methyl-3,6-diphenyl-5-hexen-3-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(E)-N-(cyclopropylmethyl)-N-methyl-3,6-diphenylhex-5-en-3-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-(cyclopropylmethyl)-N-methyl-3,6-diphenyl-hex-5-en-3-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopropylmethyl-[(E)-1-ethyl-1,4-diphenyl-but-3-enyl]-methyl-amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N.ClH/c1-3-23(22-14-8-5-9-15-22,24(2)19-21-16-17-21)18-10-13-20-11-6-4-7-12-20;/h4-15,21H,3,16-19H2,1-2H3;1H/b13-10+;

> <PUBCHEM_IUPAC_INCHIKEY>
SCHQQPAJNUHKSV-RSGUCCNWSA-N

> <PUBCHEM_EXACT_MASS>
355.206678

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30ClN

> <PUBCHEM_MOLECULAR_WEIGHT>
355.944

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC=CC1=CC=CC=C1)(C2=CC=CC=C2)N(C)CC3CC3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C/C=C/C1=CC=CC=C1)(C2=CC=CC=C2)N(C)CC3CC3.Cl

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.206678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
14  16  8
15  17  8
16  19  8
17  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
7  9  3

$$$$