5736
  -OEChem-05092402572D

 40 42  0     0  0  0  0  0  0999 V2000
    2.0000   -1.8028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -3.1299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -0.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963    2.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609   -1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -2.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -2.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    2.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886   -3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    2.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    1.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107    0.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    1.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -0.3806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -4.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3460   -4.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211    3.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    3.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472    1.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    2.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    3.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -3.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122   -1.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9415   -3.5403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABEAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgYAAAAADAbh2CYyAYMABAiAAiBCAAACCAAgLRAIiBgICogKJiKhMxiDMAAkwAE4qAeAwCAOAAIAIAAEAAAABABAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3-chloro-5-benzo[b][1]benzothiepinyl)oxy]-N,N-dimethylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-<I>N</I>,<I>N</I>-dimethylethanamine

> <PUBCHEM_IUPAC_NAME>
2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HDOZVRUNCMBHFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
331.0797631

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
331.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
37.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.0797631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  14  8
12  16  8
13  19  8
14  20  8
15  21  8
16  22  8
19  20  8
21  22  8
6  10  8
6  13  8
9  12  8
9  15  8

$$$$