15996835
  -OEChem-05102422102D

 46 48  0     0  0  0  0  0  0999 V2000
    7.2622    2.7379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -0.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -0.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -1.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -2.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -3.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -4.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502   -4.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -4.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703   -3.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -0.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -0.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -0.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    3.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    4.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    3.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15996835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQQAAAADAzBmAYzxoLABACkAiZiZACCCAEhIgkJiIAu7JiNJqLE+ZuEMCpm0BvK6Cew0NMOYEABAgACQADAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-[2-(p-tolyl)ethylamino]-1H-quinazoline-2-thione

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-4-[2-(4-methylphenyl)ethylamino]-1H-quinazoline-2-thione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-[2-(4-methylphenyl)ethylamino]-1<I>H</I>-quinazoline-2-thione

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-[2-(4-methylphenyl)ethylamino]-1H-quinazoline-2-thione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-[2-(4-methylphenyl)ethylamino]-1H-quinazoline-2-thione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-4-[2-(p-tolyl)ethylamino]-1H-quinazoline-2-thione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O2S/c1-12-4-6-13(7-5-12)8-9-20-18-14-10-16(23-2)17(24-3)11-15(14)21-19(25)22-18/h4-7,10-11H,8-9H2,1-3H3,(H2,20,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VIORPVHNIUUNAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
355.13544809

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
355.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CCNC2=NC(=S)NC3=CC(=C(C=C32)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CCNC2=NC(=S)NC3=CC(=C(C=C32)OC)OC

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.13544809

> <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>
11  14  8
12  17  8
12  18  8
13  15  8
14  16  8
15  16  8
17  21  8
18  22  8
20  21  8
20  22  8
5  11  8
5  19  8
6  10  8
6  19  8
9  10  8
9  11  8
9  13  8

$$$$