56593273
  -OEChem-04252414562D

 56 59  0     0  0  0  0  0  0999 V2000
    4.6660   -2.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 19 26  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 25 44  1  0  0  0  0
 26 29  2  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
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADAzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-vinyl-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethenyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethenyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_NAME>
2-ethenyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethenyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]-2-vinyl-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O3/c1-5-22-24-17-15-21(30-4)20(29-3)14-16(17)23(25-22)27-12-10-26(11-13-27)18-8-6-7-9-19(18)28-2/h5-9,14-15H,1,10-13H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
UFOKSVRATXOQOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
406.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C=C

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  14  8
13  15  8
13  16  8
14  17  8
14  18  8
15  20  8
16  21  8
17  22  8
18  23  8
20  25  8
21  25  8
22  24  8
23  24  8
6  12  8
6  19  8
7  17  8
7  19  8

$$$$