51179117
  -OEChem-04262410132D

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    4.6660   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 27  3  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  2  0  0  0  0
 19 27  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  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 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51179117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAAAAAADAjBmAQxwIMAAAC4BidydACCAAElAgAJiAEYZMgIYDrA3ZGUIYhghgDIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-3-yl]acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-oxo-2-[(4-phenyl-1-piperazinyl)methyl]-3-quinazolinyl]acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-3-yl]acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-[4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-3-yl]acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-oxidanylidene-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-3-yl]ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-keto-2-[(4-phenylpiperazino)methyl]quinazolin-3-yl]acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N5O/c22-10-11-26-20(23-19-9-5-4-8-18(19)21(26)27)16-24-12-14-25(15-13-24)17-6-2-1-3-7-17/h1-9H,11-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
DNVRGVADNDIZEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
359.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=NC3=CC=CC=C3C(=O)N2CC#N)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=NC3=CC=CC=C3C(=O)N2CC#N)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
62.9

> <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>
12  14  8
12  15  8
14  20  8
15  21  8
16  18  8
17  18  8
17  22  8
18  24  8
20  23  8
21  23  8
22  25  8
24  26  8
25  26  8
4  13  8
4  16  8
5  13  8
5  17  8

$$$$