22997364
  -OEChem-04262403252D

 53 55  0     0  0  0  0  0  0999 V2000
    9.2663    8.1200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   10.7534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    4.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    6.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    4.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    5.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    6.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    5.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    7.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    7.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9372    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    5.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    4.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    7.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    8.2641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    7.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   10.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 53  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 22 23  2  0  0  0  0
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 23 25  1  0  0  0  0
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 25 28  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 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
M  END
> <PUBCHEM_COMPOUND_CID>
22997364

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIAAAAADA7BnyYz9vcIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9uUNCpuwBvK6Cew0BMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methyl-1-piperazinyl)quinazoline;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazino)quinazoline;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23ClN4O2.ClH/c1-25-8-10-26(11-9-25)21-16-12-18(27-2)19(28-3)13-17(16)23-20(24-21)14-4-6-15(22)7-5-14;/h4-7,12-13H,8-11H2,1-3H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
CRUFWWOOMZVAHQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
434.1276314

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24Cl2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
435.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.1276314

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
15  16  8
15  17  8
16  19  8
17  20  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  28  8
26  28  8
7  13  8
7  18  8
8  16  8
8  18  8

$$$$