9801640
  -OEChem-05112406042D

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   10.5284   -0.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.0068    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    3.9777    3.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3772    0.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    1.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7691    2.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
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  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
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 21 27  2  0  0  0  0
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 23 47  1  0  0  0  0
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 25 28  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
9801640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAABAAAAAABwAAAHgIAAAAADA7hngY8hpMIFACoAzV3VACCiCA1IiAI2CE+bNgMJvbEtZuEMWhm5hHI6YeYyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloro-4-[4-[4-(2-pyridyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-4-[4-[4-(2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-chloro-4-[4-(4-pyridin-2-yl-3,6-dihydro-2<I>H</I>-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

> <PUBCHEM_IUPAC_NAME>
3-chloro-4-[4-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-4-[4-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-4-[4-[4-(2-pyridyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
URMTUEWUIGOJBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
409.1557047

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC=C1C2=CC=CC=N2)CCCCN3C(=COC4=CC=CC=C4C3=O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC=C1C2=CC=CC=N2)CCCCN3C(=COC4=CC=CC=C4C3=O)Cl

> <PUBCHEM_CACTVS_TPSA>
45.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.1557047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  18  8
18  22  8
20  21  8
20  25  8
21  27  8
22  26  8
24  26  8
25  28  8
27  29  8
28  29  8
6  16  8
6  24  8

$$$$