70202301
  -OEChem-05241309012D

 60 60  0     0  0  0  0  0  0999 V2000
    5.7007    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7007    2.5168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9953    8.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9953    6.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007   12.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251    8.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251    6.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1312    7.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1312    6.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9914    9.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8632    6.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    8.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    7.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   10.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   10.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    7.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    7.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    9.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    9.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   10.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   10.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    8.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2179    8.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2179    5.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    5.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6114    9.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890    9.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714    9.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    6.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013    7.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5553    7.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376   12.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637   12.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    2.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 23 28  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70202301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQCAAADAzBngYz9vdIFACgAyZiZACCiCkhIqAJmCA+7JiNbqLE+duUNCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-benzylpiperazin-1-yl)-6,7-dimethoxy-quinazolin-4-amine;hydrate;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-2-[4-(phenylmethyl)-1-piperazinyl]-4-quinazolinamine;hydrate;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
2-(4-benzylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrate;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-2-[4-(phenylmethyl)piperazin-1-yl]quinazolin-4-amine;hydrate;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(4-benzylpiperazino)-6,7-dimethoxy-quinazolin-4-yl]amine;hydrate;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5O2.2ClH.H2O/c1-27-18-12-16-17(13-19(18)28-2)23-21(24-20(16)22)26-10-8-25(9-11-26)14-15-6-4-3-5-7-15;;;/h3-7,12-13H,8-11,14H2,1-2H3,(H2,22,23,24);2*1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZBAYBVPVKRXNNZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
469.164745

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29Cl2N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
470.39266

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=CC=C4)N)OC.O.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=CC=C4)N)OC.O.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
77.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.164745

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  19  8
17  20  8
18  21  8
18  23  8
19  24  8
20  25  8
21  22  8
21  26  8
23  28  8
24  27  8
25  27  8
26  29  8
28  29  8
8  16  8
8  18  8
9  16  8
9  22  8

$$$$