69783229
  -OEChem-05112407432D

 57 59  0     1  0  0  0  0  0999 V2000
   10.1324    6.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    8.4186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    3.3100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4003    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    2.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4003    3.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5182    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3183    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    4.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949    2.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    3.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    1.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3002    1.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    2.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5148    3.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153    0.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136    0.7648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284    1.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0543    6.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6558    5.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    0.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    4.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    4.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    2.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    1.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    8.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 57  1  0  0  0  0
  3 20  2  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 22  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  2  0  0  0  0
 10 23  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  6  0  0  0
 12 14  1  0  0  0  0
 12 32  1  6  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69783229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx8AAAHgIQAAAADC/BnkYz9vdIFACoAydydACCiCkhIqABmCA+7JjNbqLE+NvUNCpuxhvK6Cew0BMOIEABAgACQABAgAIEAASAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloro-ethanone;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloroethanone;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(4<I>a</I><I>R</I>,8<I>a</I><I>S</I>)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydroquinoxalin-1-yl]-2-chloroethanone;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloroethanone;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(4aR,8aS)-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloranyl-ethanone;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloro-ethanone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26ClN5O3.ClH/c1-28-16-9-12-13(10-17(16)29-2)23-20(24-19(12)22)26-8-7-25(18(27)11-21)14-5-3-4-6-15(14)26;/h9-10,14-15H,3-8,11H2,1-2H3,(H2,22,23,24);1H/t14-,15+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
NROVUWSCOQROGZ-LDXVYITESA-N

> <PUBCHEM_EXACT_MASS>
455.1490951

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27Cl2N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
456.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(C4C3CCCC4)C(=O)CCl)N)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)CCl)N)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.1490951

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  31  6
12  32  6
22  24  8
22  25  8
23  24  8
24  26  8
25  27  8
26  28  8
27  28  8
8  19  8
8  22  8
9  19  8
9  23  8

$$$$