36207582
  -OEChem-05072421212D

 51 54  0     0  0  0  0  0  0999 V2000
    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
    5.5321    4.5000    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
    4.6660    3.0000    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
    7.2641    4.5000    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   -0.9653    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
    7.8010    3.1900    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
    4.3560    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    2.4631    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
    7.8010    4.8100    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
    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
    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 21  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 28  3  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  2  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 28  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36207582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAAAAAADAjBmAQzwIMAAAC4BidydACCAAElAgAJiAEYZMgIYDrA3ZGUIYhghgDIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-[2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]acetonitrile

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N5O/c1-17-6-2-5-9-20(17)26-14-12-25(13-15-26)16-21-24-19-8-4-3-7-18(19)22(28)27(21)11-10-23/h2-9H,11-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DDPDGCHHZHTVTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
373.19026037

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
373.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1N2CCN(CC2)CC3=NC4=CC=CC=C4C(=O)N3CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1N2CCN(CC2)CC3=NC4=CC=CC=C4C(=O)N3CC#N

> <PUBCHEM_CACTVS_TPSA>
62.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.19026037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  18  8
15  22  8
16  19  8
17  19  8
17  24  8
18  23  8
19  25  8
22  23  8
24  26  8
25  27  8
26  27  8
4  13  8
4  16  8
5  13  8
5  17  8

$$$$