70592794
  -OEChem-05122415012D

 45 46  0     1  0  0  0  0  0999 V2000
    4.2168    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    5.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    5.8317    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.8154    6.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    5.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    4.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    2.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    6.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    7.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945    5.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3154    7.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    5.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    5.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    4.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    3.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    5.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    5.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    7.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    6.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    8.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143    7.8583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400    4.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8045    4.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079    7.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691    7.9783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964    4.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631    5.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    6.5403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    6.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    2.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    2.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    6.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    7.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    6.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    4.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    3.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
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  5 13  1  0  0  0  0
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  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 33  1  0  0  0  0
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 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70592794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAABYAAAACx8AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqABmKA+7JiNbqLE+NuUNCpu0BvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,4-diazepan-1-yl)-6,7-dimethoxy-quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,4-diazepan-1-yl)-6,7-dimethoxy-4-quinazolinamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,4-diazepan-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-(1,4-diazepan-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1,4-diazepan-1-yl)-6,7-dimethoxy-quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(1,4-diazepan-1-yl)-6,7-dimethoxy-quinazolin-4-yl]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21N5O2.ClH/c1-21-12-8-10-11(9-13(12)22-2)18-15(19-14(10)16)20-6-3-4-17-5-7-20;/h8-9,17H,3-7H2,1-2H3,(H2,16,18,19);1H

> <PUBCHEM_IUPAC_INCHIKEY>
CRFUSWDMHCBBPU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
339.1462027

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
339.82

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCNCC3)N)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCNCC3)N)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.1462027

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
15  16  8
15  18  8
16  17  8
16  19  8
18  20  8
19  21  8
20  21  8
6  14  8
6  15  8
7  14  8
7  17  8

$$$$