16001900
  -OEChem-05102422522D

 51 53  0     0  0  0  0  0  0999 V2000
    7.2622    3.4879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -4.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -3.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -2.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    4.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -0.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    0.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -3.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -4.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -5.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0363   -3.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -2.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4163   -1.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16001900

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQQAAAADAzBmAYzxoLABACkAiZiZACCCAEhIgkJiIAu7JiNJqLE+ZuEMCpm0BvK6Cew0LMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxy-1H-quinazoline-2-thione

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxy-1H-quinazoline-2-thione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxy-1<I>H</I>-quinazoline-2-thione

> <PUBCHEM_IUPAC_NAME>
4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxy-1H-quinazoline-2-thione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxy-1H-quinazoline-2-thione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(homoveratrylamino)-6,7-dimethoxy-1H-quinazoline-2-thione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O4S/c1-24-15-6-5-12(9-16(15)25-2)7-8-21-19-13-10-17(26-3)18(27-4)11-14(13)22-20(28)23-19/h5-6,9-11H,7-8H2,1-4H3,(H2,21,22,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
DYTAHBUVIBYELU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
401.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCNC2=NC(=S)NC3=CC(=C(C=C32)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCNC2=NC(=S)NC3=CC(=C(C=C32)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.14092740

> <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>
11  12  8
11  14  8
11  15  8
13  17  8
13  20  8
14  16  8
15  18  8
16  19  8
17  21  8
18  19  8
20  23  8
21  24  8
23  24  8
7  14  8
7  22  8
8  12  8
8  22  8

$$$$