3076907
  -OEChem-05112400342D

 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
   10.1324    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    5.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    6.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    5.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    5.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    4.3263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    2.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    7.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    6.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    7.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    6.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    8.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    5.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    4.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    3.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984    7.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    8.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984    8.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    5.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    5.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984    5.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    6.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    4.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    7.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    7.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    5.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    5.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    7.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7294    8.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5353    7.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    9.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5353    8.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    6.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    2.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    2.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6884    4.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5353    5.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084    5.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    6.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    7.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    6.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    3.7606    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
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 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
 30 53  1  0  0  0  0
 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_MARKUP>
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;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>
431.1724174

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
431.9

> <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>
431.1724174

> <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

$$$$