70666045
  -OEChem-04262414142D

 49 52  0     1  0  0  0  0  0999 V2000
    2.5405   -1.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    2.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8877   -0.2824    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8645   -2.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053    1.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   -1.7723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0159   -0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053    2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -1.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106   -0.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572   -0.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666   -0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9416   -2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481   -1.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574   -2.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -1.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    0.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -4.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    3.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -3.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    1.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    0.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    3.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    4.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    3.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 43  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  2  0  0  0  0
  6 24  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 16  1  0  0  0  0
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 14 18  2  0  0  0  0
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 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 42  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70666045

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQCAAADCzBngY39vfIFgCgAyZjZACCiCkxIqAJ2KA+7JiNbqLG+duUdCpu0BvK+Cew0LMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2S)-4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2S)-4-(6,7-dimethoxy-4-quinazolinyl)-2-piperazinyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>S</I>)-4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]phenol

> <PUBCHEM_IUPAC_NAME>
3-[(2S)-4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2S)-4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2S)-4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O3/c1-26-18-9-15-16(10-19(18)27-2)22-12-23-20(15)24-7-6-21-17(11-24)13-4-3-5-14(25)8-13/h3-5,8-10,12,17,21,25H,6-7,11H2,1-2H3/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZVCFZUPMFQJDHG-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
366.16919058

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN[C@H](C3)C4=CC(=CC=C4)O)OC

> <PUBCHEM_CACTVS_TPSA>
79.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.16919058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  15  8
12  16  8
13  14  8
14  17  8
14  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  21  8
20  21  8
22  25  8
23  25  8
6  13  8
6  24  8
7  17  8
7  24  8
8  12  5

$$$$