9417
  -OEChem-04232408382D

 56 59  0     0  0  0  0  0  0999 V2000
    2.0000   -3.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972    2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8497    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    4.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    4.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    3.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3102    3.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.8679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068    1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.8679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    1.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7048    1.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    4.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652    4.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513    4.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412    4.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3003    1.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    3.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710    3.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 52  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 18 46  1  0  0  0  0
 19 25  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAABAAAAAABQAAAHgAACAAADAjhmAYwwIMAAgCAAiRCQACCAAAhAgAIiAAIZIgKcGLA0ZGUIAhggADYyAcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[3-(11-benzo[b][1]benzazepinyl)propyl]-1-piperazinyl]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazino]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2

> <PUBCHEM_IUPAC_INCHIKEY>
YNZFUWZUGRBMHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
363.231062557

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
363.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO

> <PUBCHEM_CACTVS_TPSA>
30

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.231062557

> <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>
14  16  8
14  18  8
15  17  8
15  19  8
16  22  8
17  23  8
18  24  8
19  25  8
22  26  8
23  27  8
24  26  8
25  27  8

$$$$