16190293
  -OEChem-05052415222D

 49 51  0     1  0  0  0  0  0999 V2000
    6.2949   -3.0127    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -1.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0442    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0052   -1.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -1.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839   -2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8772   -3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827   -3.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650   -4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -5.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637   -5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.9366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979   -3.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7146   -2.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0816   -4.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4227   -5.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -6.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    6.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
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  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
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 21 23  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16190293

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIEAAAADAbBmyYzFocYFACpAiNyNgCCiAkgJaApiAC+joiPbiKFuzuUMCpkxROaqAew0JIOIAABAAABQABAAAIAAAKAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,4-dimethoxyphenyl)-N-methyl-methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,4-dimethoxyphenyl)-N-methylmethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,4-dimethoxyphenyl)-<I>N</I>-methylmethanamine

> <PUBCHEM_IUPAC_NAME>
N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,4-dimethoxyphenyl)-N-methylmethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,4-dimethoxyphenyl)-N-methyl-methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-veratryl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22ClN3O3/c1-24(12-14-8-9-17(25-2)18(10-14)26-3)13-20-22-19(23-27-20)11-15-6-4-5-7-16(15)21/h4-10H,11-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LHNMOZFDIZCUOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
387.1349693

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
387.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC(=C(C=C1)OC)OC)CC2=NC(=NO2)CC3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC(=C(C=C1)OC)OC)CC2=NC(=NO2)CC3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
60.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.1349693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  13  8
10  14  8
13  15  8
14  18  8
15  19  8
18  19  8
2  12  8
2  7  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  12  8
6  17  8
7  17  8

$$$$