60156249
  -OEChem-04262405442D

 51 54  0     0  0  0  0  0  0999 V2000
    6.3942   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3383   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3023    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5893   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  2  0  0  0  0
  5 16  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 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60156249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAAAAAADAjBmAQzwIMAAAC4BidydACiAAElAgAJiAEYZMgI4DrA3ZGUIYhghADIyc8YiECOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-ethylpiperazin-1-yl)methyl]-4-oxo-3-phenyl-quinazoline-6-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-ethyl-1-piperazinyl)methyl]-4-oxo-3-phenyl-6-quinazolinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-ethylpiperazin-1-yl)methyl]-4-oxo-3-phenylquinazoline-6-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-[(4-ethylpiperazin-1-yl)methyl]-4-oxo-3-phenylquinazoline-6-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-ethylpiperazin-1-yl)methyl]-4-oxidanylidene-3-phenyl-quinazoline-6-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-ethylpiperazino)methyl]-4-keto-3-phenyl-quinazoline-6-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N5O/c1-2-25-10-12-26(13-11-25)16-21-24-20-9-8-17(15-23)14-19(20)22(28)27(21)18-6-4-3-5-7-18/h3-9,14H,2,10-13,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
APNOTAXXIBCCBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
373.19026037

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
373.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)C#N)C(=O)N2C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)C#N)C(=O)N2C4=CC=CC=C4

> <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>
15  17  8
16  17  8
16  20  8
17  19  8
18  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8
4  13  8
4  15  8
5  13  8
5  16  8

$$$$