13071895
  -OEChem-04192401412D

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    8.3974    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6199    3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5755    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7307   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0144   -0.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1120   -2.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8540   -2.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5260   -2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684   -3.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349   -2.3614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5765   -2.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    1.2537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0255   -1.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5405    1.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049    2.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010    3.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    3.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0924    0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9076   -1.0207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 39  1  0  0  0  0
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  7 33  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
13071895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAABAAAAAABUAAAHgAQAAAADCzBmAYyxoPABACoAyVyVACCCAAlIgAIiIEubNgMZrLE9ZuUMShk1hHI6Ye6yNCOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methoxy-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxy-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methoxy-<I>N</I>-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-methoxy-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methoxy-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25N3O2/c1-28-20(17-27-25(29)19-11-8-12-21(15-19)30-2)16-26-24(18-9-4-3-5-10-18)22-13-6-7-14-23(22)28/h3-15,20H,16-17H2,1-2H3,(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
TZJZXCQZXSCAMT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
399.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
399.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3)CNC(=O)C4=CC(=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3)CNC(=O)C4=CC(=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.19467705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  14  8
13  16  8
14  17  8
15  19  8
15  20  8
16  17  8
19  22  8
20  23  8
21  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
6  8  3
9  10  8
9  13  8

$$$$