5365233
  -OEChem-04282423412D

 43 45  0     1  0  0  0  0  0999 V2000
    4.3830    2.6448    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.9491    3.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150   -2.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065    1.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    2.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    1.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   -1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   -2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    2.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150   -3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810   -2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    2.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    3.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596   -1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611   -0.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -0.8558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384   -1.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -0.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280    2.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -0.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    2.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871    0.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -3.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150   -4.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350   -3.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -2.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0180   -1.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -1.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  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 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365233

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABIAAAAABQAAAHAQAAAAADADFWASyAYMAAAqAAiBCAEBCAAAgCBAIiBgIAIgIICKgERCEIAAggAAoiAcAgMAOgAAAAAAUAAAAAAAAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-<I>N</I>,<I>N</I>-dimethyl-3-(5-oxo-6<I>H</I>-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine

> <PUBCHEM_IUPAC_NAME>
(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-N,N-dimethyl-3-(5-oxidanylidene-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3E)-3-(5-keto-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NOS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

> <PUBCHEM_IUPAC_INCHIKEY>
NBNPVRZHUPMVQS-GZTJUZNOSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
311.13438547

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC=C1C2=CC=CC=C2CS(=O)C3=CC=CC=C31

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC/C=C/1\C2=CC=CC=C2CS(=O)C3=CC=CC=C31

> <PUBCHEM_CACTVS_TPSA>
39.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.13438547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  8  3
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  20  8
5  13  8
5  7  8
6  15  8
6  9  8
7  14  8
9  16  8

$$$$
