56347993
  -OEChem-05102407012D

 48 52  0     1  0  0  0  0  0999 V2000
    6.7619   -3.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6783   -3.7580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6783   -2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6808    3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2441    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2413    4.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0164   -1.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4009    0.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -0.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2960   -2.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7768   -1.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    1.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5905    4.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
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  3 13  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56347993

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAABYAAAFgB/gAAHgAQAAAADAjBngQx0PfJkACoAyVydACCgC2nEqAJmSG4dNiIaPLA3bGUIQholgLIyacYiYCeAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(1<I>H</I>-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1<I>H</I>-indol-2-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N5O/c27-20(19-14-15-6-1-2-7-16(15)22-19)25-10-5-11-26(13-12-25)21-23-17-8-3-4-9-18(17)24-21/h1-4,6-9,14,22H,5,10-13H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
WGMDFYKCKGDIED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
359.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN(C1)C(=O)C2=CC3=CC=CC=C3N2)C4=NC5=CC=CC=C5N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN(C1)C(=O)C2=CC3=CC=CC=C3N2)C4=NC5=CC=CC=C5N4

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.17461031

> <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  17  8
15  16  8
15  20  8
16  21  8
17  19  8
18  19  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  25  8
26  27  8
4  12  8
4  15  8
5  12  8
5  16  8
6  14  8
6  18  8

$$$$