6602553
  -OEChem-05042407292D

 47 49  0     1  0  0  0  0  0999 V2000
    8.6807    4.8859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    1.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    9.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1554    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2588    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    6.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    8.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    9.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    9.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    9.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    2.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    1.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    3.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    3.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    3.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    6.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    7.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    7.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    9.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   10.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659   10.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6807    4.8859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 24  1  0  0  0  0
  3 46  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6602553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
424

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAACx9AAAHgAQCAAADBzhngYx9vbIFgCgAyZiZACCgCkhIqAJmKA+bJiKLqLC2dOHdAhu0BvY2CeQ0AMOAAAAAgACAAAAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-(tetrahydrofuran-2-ylmethylamino)quinazolin-2-yl]amino]phenol;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-(2-oxolanylmethylamino)-2-quinazolinyl]amino]phenol;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]phenol;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]phenol;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]phenol;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-(tetrahydrofurfurylamino)quinazolin-2-yl]amino]phenol;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O2.ClH/c24-14-6-3-5-13(11-14)21-19-22-17-9-2-1-8-16(17)18(23-19)20-12-15-7-4-10-25-15;/h1-3,5-6,8-9,11,15,24H,4,7,10,12H2,(H2,20,21,22,23);1H

> <PUBCHEM_IUPAC_INCHIKEY>
NJIDCASBRKMMBG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
372.1353036

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(OC1)CNC2=NC(=NC3=CC=CC=C32)NC4=CC(=CC=C4)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(OC1)CNC2=NC(=NC3=CC=CC=C32)NC4=CC(=CC=C4)O.Cl

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.1353036

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
14  15  8
14  16  8
15  18  8
16  19  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
5  13  8
5  17  8
6  15  8
6  17  8
8  12  3

$$$$