653975
  -OEChem-05062404382D

 49 52  0     0  0  0  0  0  0999 V2000
    5.4334   -5.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -3.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    1.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    0.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    3.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    5.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933   -2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338   -3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328   -1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -4.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -4.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    4.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374   -2.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807   -1.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778   -4.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212   -3.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -2.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -3.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888   -1.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455   -1.9490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -0.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -0.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283   -5.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268   -4.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -4.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -4.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    0.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459    0.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    0.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    3.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    1.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    2.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9008    3.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    2.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 15  2  0  0  0  0
  5 18  1  0  0  0  0
  6 26  3  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
653975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAQAAAADAjhnwYz8L/MHACwByZiZACigC0hEqAJmKA4dJiK6OLA2ZGXIAhokALYyC8QAAAOgAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-1-(3-morpholinopropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-1-[3-(4-morpholinyl)propylamino]-4-pyrido[1,2-a]benzimidazolecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
3-methyl-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-1-(3-morpholinopropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O/c1-15-13-19(22-7-4-8-24-9-11-26-12-10-24)25-18-6-3-2-5-17(18)23-20(25)16(15)14-21/h2-3,5-6,13,22H,4,7-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FCBWSZQDQYVMJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
349.19026037

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=NC3=CC=CC=C3N2C(=C1)NCCCN4CCOCC4)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=NC3=CC=CC=C3N2C(=C1)NCCCN4CCOCC4)C#N

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.19026037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  20  8
16  18  8
16  21  8
17  19  8
18  22  8
19  20  8
21  24  8
22  25  8
24  25  8
3  14  8
3  15  8
3  16  8
5  15  8
5  18  8

$$$$