204422
  -OEChem-04242403542D

 48 49  0     1  0  0  0  0  0999 V2000
    3.2094    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    9.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    5.6324    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2152    6.4372    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2152    4.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    7.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    5.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    4.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    4.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    3.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    9.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    6.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    6.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    4.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    4.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    7.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    7.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    5.8445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912    6.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    8.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    7.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    5.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    3.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   10.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   10.2883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    9.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    8.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    9.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    9.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4188    3.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    2.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    2.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 48  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 29  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 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
204422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAEAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAHAAAAAAADQDBGAQyAIMAAACAAiBCAAACAAAgAAAIiAAIAIgIICKAkRCEIAAggAAIiAcQgMAOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-benzylindan-1-yl)-N,N-dimethyl-ethanamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-2-[2-(phenylmethyl)-2,3-dihydro-1H-inden-1-yl]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-benzyl-2,3-dihydro-1<I>H</I>-inden-1-yl)-<I>N</I>,<I>N</I>-dimethylethanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-(2-benzyl-2,3-dihydro-1H-inden-1-yl)-N,N-dimethylethanamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-2-[2-(phenylmethyl)-2,3-dihydro-1H-inden-1-yl]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-benzylindan-1-yl)ethyl-dimethyl-amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N.ClH/c1-21(2)13-12-20-18(14-16-8-4-3-5-9-16)15-17-10-6-7-11-19(17)20;/h3-11,18,20H,12-15H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
ZQFZJHDFKJMYPP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
315.1753775

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26ClN

> <PUBCHEM_MOLECULAR_WEIGHT>
315.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1C(CC2=CC=CC=C12)CC3=CC=CC=C3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC1C(CC2=CC=CC=C12)CC3=CC=CC=C3.Cl

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.1753775

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
11  14  8
12  15  8
13  16  8
13  17  8
14  15  8
16  20  8
17  21  8
20  22  8
21  22  8
3  9  3
4  7  3
6  11  8
6  8  8
8  12  8

$$$$