70310412
  -OEChem-05132419392D

 50 53  0     1  0  0  0  0  0999 V2000
    2.5405   -1.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    1.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    3.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8877    0.0175    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8645   -1.9823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053    1.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992    3.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   -1.4724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0159   -0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -2.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -3.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053    2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    4.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -1.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    0.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041   -0.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572   -0.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    0.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9416   -2.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481   -1.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574   -2.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -0.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544   -3.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    0.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -4.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    3.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    2.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -4.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    2.0891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    4.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    4.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    4.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 43  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 22  1  0  0  0  0
  3 44  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  7 14  2  0  0  0  0
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  8 18  1  0  0  0  0
  8 25  2  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
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 13 17  1  0  0  0  0
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 17 38  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 25 42  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70310412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQCAAADCzBngY39vfIFgCgAyZjZACCiCkxIqAJ2KA+7JiNbqLG+duUdCtu0BvL+Cew0LMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(6,7-dimethoxy-4-quinazolinyl)-2-piperazinyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O4/c1-27-18-8-13-14(9-19(18)28-2)22-11-23-20(13)24-6-5-21-15(10-24)12-3-4-16(25)17(26)7-12/h3-4,7-9,11,15,21,25-26H,5-6,10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QDBODPWQTLGELC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
382.16410520

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
382.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCNC(C3)C4=CC(=C(C=C4)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCNC(C3)C4=CC(=C(C=C4)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.16410520

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  16  8
13  17  8
14  15  8
15  18  8
15  19  8
16  20  8
17  21  8
18  23  8
19  24  8
20  22  8
21  22  8
23  26  8
24  26  8
7  14  8
7  25  8
8  18  8
8  25  8
9  13  3

$$$$