667477
 OpenBabel05082101102D

 42 44  0  0  0  0  0  0  0  0999 V2000
    5.3830    3.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -2.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065    2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -0.7030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199   -0.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -2.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -1.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    3.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    3.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    0.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    3.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916    0.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280    3.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    2.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871    0.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    2.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -3.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -3.7153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709   -3.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -1.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -1.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
667477

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
363

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABIAAAAABQAAAHgAAAAAADAThmAYyBoMABACAAiBCAAACCAAgIAAIiAAOCIgMJiKEMRqGOCCkwBEIqAeAwPAOgAAAAAAYAAAAAAAAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-1-propanamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-3-(6<I>H</I>-benzo[c][1]benzoxepin-11-ylidene)-<I>N</I>,<I>N</I>-dimethylpropan-1-amine

>  <PUBCHEM_IUPAC_NAME>
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-dimethyl-amine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

>  <PUBCHEM_IUPAC_INCHIKEY>
ODQWQRRAPPTVAG-GZTJUZNOSA-N

>  <PUBCHEM_XLOGP3>
4.3

>  <PUBCHEM_EXACT_MASS>
279.162314

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H21NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
279.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31

>  <PUBCHEM_CACTVS_TPSA>
12.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.162314

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  19  8
4  12  8
4  6  8
5  11  8
5  14  8
6  13  8

$$$$
