99600
  -OEChem-04242413212D

 46 48  0     0  0  0  0  0  0999 V2000
    7.2641    0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -0.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -0.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -0.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -1.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842   -0.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082   -2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99600

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHAAAAAAADQjBGAQzwIMAAACgAiRDZACCAAEhAgAJiAAIZIgIICLA2ZGEIAhggADIyAcQgMAOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-isopropyl-3-(4-isopropylphenyl)-4H-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
6-propan-2-yl-3-(4-propan-2-ylphenyl)-4H-quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-propan-2-yl-3-(4-propan-2-ylphenyl)-4<I>H</I>-quinazoline

> <PUBCHEM_IUPAC_NAME>
6-propan-2-yl-3-(4-propan-2-ylphenyl)-4H-quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-propan-2-yl-3-(4-propan-2-ylphenyl)-4H-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-isopropyl-3-p-cumenyl-4H-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N2/c1-14(2)16-5-8-19(9-6-16)22-12-18-11-17(15(3)4)7-10-20(18)21-13-22/h5-11,13-15H,12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
HPYGVQVYBLTAJP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
292.193948774

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)N2CC3=C(C=CC(=C3)C(C)C)N=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)N2CC3=C(C=CC(=C3)C(C)C)N=C2

> <PUBCHEM_CACTVS_TPSA>
15.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.193948774

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  19  8
11  20  8
12  13  8
17  19  8
18  20  8
3  7  8
3  8  8
6  12  8
6  7  8
8  13  8
9  17  8
9  18  8

$$$$