3076907
  -OEChem-05221316012D

 56 58  0     0  0  0  0  0  0999 V2000
    5.2677    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292    5.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292    3.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.3263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591    5.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591    3.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    5.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1254    6.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9972    4.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    5.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    5.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    7.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    7.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    6.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    7.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    6.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    3.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    2.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    9.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    9.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7454    6.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1230    7.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5054    6.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3051    3.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5353    4.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6893    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  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 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  2  0  0  0  0
  9 20  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  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
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 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3076907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngYz9vdIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-quinazolinamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;hydrochloride

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5O3.ClH/c1-27-17-7-5-4-6-16(17)25-8-10-26(11-9-25)21-23-15-13-19(29-3)18(28-2)12-14(15)20(22)24-21;/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24);1H

> <PUBCHEM_IUPAC_INCHIKEY>
UDXYFDHWPFYKJT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
431.172417

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
431.91584

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
86

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.172417

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
16  21  8
17  22  8
18  19  8
18  24  8
19  20  8
19  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  27  8
7  15  8
7  18  8
8  15  8
8  20  8

$$$$