3947
  -OEChem-05092423232D

 57 60  0     1  0  0  0  0  0999 V2000
    2.8660   -5.3453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    3.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1547    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4642    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    5.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    5.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5876    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106    2.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1177    2.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129    3.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    3.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3472    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    5.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056    5.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228    5.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262    5.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    0.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727    2.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    5.4918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7091    5.4918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    2.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    2.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    4.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    4.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    1.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 24  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 24  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgIAAAAADA7BmCQywIMAAACIAqRSQACCAAAlBwAIiAGIZsgIIHLB17GEIQhggADIyYcYiMCOBAAAAAACAAAIAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methyl-amino]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]ethanone

> <PUBCHEM_IUPAC_NAME>
1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methyl-amino]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methyl-amino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SAPNXPWPAUFAJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.8

> <PUBCHEM_EXACT_MASS>
418.1811912

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
419.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
23.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.1811912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  16  8
12  17  8
14  19  8
15  20  8
16  21  8
17  22  8
19  21  8
20  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  11  8
6  14  8
7  12  8
7  15  8

$$$$