69591923
  -OEChem-05102411492D

 47 50  0     0  0  0  0  0  0999 V2000
    7.7940   -1.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -0.2777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    0.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    1.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2581   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2581    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    0.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    0.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.8595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -1.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    0.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -2.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -2.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   -0.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    2.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1276   -0.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9246   -0.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8361    1.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0630    2.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2161    2.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552    1.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2581   -0.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2581    2.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611   -0.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611    1.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  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 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 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  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 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69591923

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAQAAAADAjBmAQzwIPAAACoAidydACCAAElAgAJiIEYZMgIYDrA3ZGUIYhglgDIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-2-methyl-6-piperazin-1-yl-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-(phenylmethyl)-6-(1-piperazinyl)-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-2-methyl-6-piperazin-1-ylquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-2-methyl-6-piperazin-1-ylquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-(phenylmethyl)-6-piperazin-1-yl-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-2-methyl-6-piperazino-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O/c1-15-22-19-8-7-17(23-11-9-21-10-12-23)13-18(19)20(25)24(15)14-16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SGZGYQOOAMTDPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
334.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(C=C(C=C2)N3CCNCC3)C(=O)N1CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(C=C(C=C2)N3CCNCC3)C(=O)N1CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  11  8
10  13  8
11  12  8
12  14  8
12  15  8
13  16  8
14  16  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  15  8
4  18  8
5  14  8
5  18  8

$$$$