70517506
  -OEChem-05072419342D

 58 59  0     1  0  0  0  0  0999 V2000
    5.6181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    8.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    5.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8154    6.4897    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.6682    5.8274    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9362    5.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    4.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437    7.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    2.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3154    7.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    5.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    7.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945    5.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    6.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126    6.5644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3759    5.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2465    7.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    5.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6776    8.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    5.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    4.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    6.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    4.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079    7.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691    7.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964    4.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631    5.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    8.0819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143    7.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400    4.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8045    4.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    7.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    6.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5436    6.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    5.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252    5.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    6.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930    7.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    6.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2362    8.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9466    8.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190    8.7101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    2.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    2.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    6.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    7.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    6.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    4.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    3.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 58  1  0  0  0  0
  2 19  2  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
  9 44  1  0  0  0  0
 10 22  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70517506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAABYAAAACx8AAAHgAQAAAADCzBngYz9vfIFACoAydydACCiCkhIqABmKG+7JiNbqLE+PuUNCpu0hvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan-1-yl]-N-methyl-propanamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1,4-diazepan-1-yl]-N-methylpropanamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-<I>N</I>-methylpropanamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-N-methylpropanamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan-1-yl]-N-methyl-propanamide;hydrochloride

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N6O3.ClH/c1-12(18(26)21-2)24-6-5-7-25(9-8-24)19-22-14-11-16(28-4)15(27-3)10-13(14)17(20)23-19;/h10-12H,5-9H2,1-4H3,(H,21,26)(H2,20,22,23);1H

> <PUBCHEM_IUPAC_INCHIKEY>
MWTFGFSXCYXIKM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
424.1989665

> <PUBCHEM_MOLECULAR_FORMULA>
C19H29ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
424.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.1989665

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  17  3
20  21  8
20  23  8
21  22  8
21  25  8
23  26  8
25  27  8
26  27  8
7  18  8
7  20  8
8  18  8
8  22  8

$$$$