119369
  -OEChem-05102401112D

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    5.3772   -3.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088    1.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    4.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -2.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088    3.7988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.8200    5.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    5.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    4.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2697    4.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6794    5.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9042    5.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    3.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    1.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7680   -5.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 11  1  0  0  0  0
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  4  6  1  0  0  0  0
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  4 15  1  0  0  0  0
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  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 12  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
119369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgAQAAAADCjBmAQywIPAAACIAiVSUACCAAAlAgAIiAEIZMgIIDLA1ZGEIQhglgDIyYcYiYCeiAAAAAASAAAQAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-oxomethyl]phenyl]-2-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
WRNXUQJJCIZICJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
427.22597718

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)N(C)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.22597718

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
12  17  8
13  18  8
17  18  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
26  27  8
26  28  8
27  29  8
28  31  8
29  32  8
31  32  8
6  4  3
9  11  8
9  12  8

$$$$