70406577
  -OEChem-05082422222D

 38 40  0     0  0  0  0  0  0999 V2000
    8.9962   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842    0.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  3  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70406577

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAzBnwY/1vYIFACgAzZnZACCiCkxIqAJ2CA+7JiNLqLE+duENCpswBPK6CeQwBAOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(3,4-dimethoxyphenyl)vinyl]quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazoline

> <PUBCHEM_IUPAC_NAME>
2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(3,4-dimethoxyphenyl)vinyl]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O2/c1-21-16-9-7-13(11-17(16)22-2)8-10-18-19-12-14-5-3-4-6-15(14)20-18/h3-12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IKSYSCINDWJBCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
292.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=CC2=NC3=CC=CC=C3C=N2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C=CC2=NC3=CC=CC=C3C=N2)OC

> <PUBCHEM_CACTVS_TPSA>
44.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.121177757

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  14  8
12  15  1
16  19  8
17  20  8
19  20  8
3  13  8
3  7  8
4  13  8
4  18  8
5  11  8
5  8  8
6  16  8
6  18  8
6  7  8
7  17  8
8  9  8
9  10  8

$$$$