70509013
  -OEChem-06191317452D

 61 62  0     0  0  0  0  0  0999 V2000
    6.5667    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7273    5.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7273    3.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   10.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    5.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    3.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572    5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572    3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8632    5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8632    4.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7235    6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    4.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    4.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    4.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757    6.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772    7.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    5.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    5.2427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    7.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    7.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    6.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    3.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    2.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    2.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.9453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3435    6.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7211    7.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    6.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9032    3.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    4.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2873    4.8359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.7053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036   10.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   10.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 61  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 25  1  0  0  0  0
  5 30  1  0  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  2  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  2  0  0  0  0
 11 21  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 48  1  0  0  0  0
 28 32  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70509013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQCAAADAzhngYz9vdIFACoAydydAKCiCkhIqAJmCB+7JiPbqLE+d+XPCruxhva6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-phenoxy-ethanone;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-phenoxyethanone;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-phenoxyethanone;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-phenoxy-ethanone;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2-phenoxy-ethanone;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N5O4.ClH.H2O/c1-29-18-12-16-17(13-19(18)30-2)24-22(25-21(16)23)27-10-8-26(9-11-27)20(28)14-31-15-6-4-3-5-7-15;;/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,24,25);1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
SRQHWKKCMSMCRO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
477.177897

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28ClN5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
477.94122

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)COC4=CC=CC=C4)N)OC.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)COC4=CC=CC=C4)N)OC.O.Cl

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.177897

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  21  8
19  20  8
19  22  8
20  21  8
20  23  8
22  24  8
23  25  8
24  25  8
26  27  8
26  28  8
27  31  8
28  32  8
31  33  8
32  33  8
9  16  8
9  19  8

$$$$