56951852
  -OEChem-04242411332D

 60 63  0     0  0  0  0  0  0999 V2000
    7.2622   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -3.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6048   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1702    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -1.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -1.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 28  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 28  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAAAAAADAjBmAQzwIMAAACoAidydACCAAElAgAJiAEYZMgIYDrA3ZGUIYhghgDIyccYi0CeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-ethylpiperazin-1-yl)methyl]-N,N-dimethyl-4-oxo-3-phenyl-quinazoline-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-ethyl-1-piperazinyl)methyl]-N,N-dimethyl-4-oxo-3-phenyl-6-quinazolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-ethylpiperazin-1-yl)methyl]-<I>N</I>,<I>N</I>-dimethyl-4-oxo-3-phenylquinazoline-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-[(4-ethylpiperazin-1-yl)methyl]-N,N-dimethyl-4-oxo-3-phenylquinazoline-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-ethylpiperazin-1-yl)methyl]-N,N-dimethyl-4-oxidanylidene-3-phenyl-quinazoline-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-ethylpiperazino)methyl]-4-keto-N,N-dimethyl-3-phenyl-quinazoline-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N5O2/c1-4-27-12-14-28(15-13-27)17-22-25-21-11-10-18(23(30)26(2)3)16-20(21)24(31)29(22)19-8-6-5-7-9-19/h5-11,16H,4,12-15,17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZBHPNMAKGAPRJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
419.23212518

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

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

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

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.23212518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
16  18  8
17  18  8
17  21  8
18  20  8
19  23  8
19  24  8
20  22  8
21  25  8
22  25  8
23  26  8
24  27  8
26  29  8
27  29  8
5  14  8
5  16  8
6  14  8
6  17  8

$$$$