70509913
  -OEChem-04252411212D

 64 65  0     0  0  0  0  0  0999 V2000
    6.1705    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    8.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    5.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705   11.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    6.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    5.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    5.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    4.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    2.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8644    6.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984    8.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8644    8.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304    8.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    6.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    6.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    5.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    4.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    5.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    5.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    6.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    4.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659    6.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    6.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7863    8.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3878    8.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9425    6.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    7.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    9.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659    9.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    8.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9425    8.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    7.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    7.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    5.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    5.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    7.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    4.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    4.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    6.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    6.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    2.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    2.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    6.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    7.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    6.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    4.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    3.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074   11.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336   11.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 64  1  0  0  0  0
  2 22  2  0  0  0  0
  3 29  1  0  0  0  0
  3 31  1  0  0  0  0
  4 30  1  0  0  0  0
  4 32  1  0  0  0  0
  5 62  1  0  0  0  0
  5 63  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  2  0  0  0  0
  8 24  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  2  0  0  0  0
 10 26  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  2  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70509913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx8AAAHgAQCAAADAzBngYz9vdIFACoAydydACCiCkhIqABmCA+7NiNbqLE+duUNCpuxhvK6Sew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-cyclohexylidene-ethanone;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-cyclohexylideneethanone;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-cyclohexylideneethanone;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-cyclohexylideneethanone;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-cyclohexylidene-ethanone;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2-cyclohexylidene-ethanone;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N5O3.ClH.H2O/c1-29-18-13-16-17(14-19(18)30-2)24-22(25-21(16)23)27-10-8-26(9-11-27)20(28)12-15-6-4-3-5-7-15;;/h12-14H,3-11H2,1-2H3,(H2,23,24,25);1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
KEFRRJCZLKQEBK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
465.2142822

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32ClN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
466.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C=C4CCCCC4)N)OC.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C=C4CCCCC4)N)OC.O.Cl

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.2142822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  25  8
24  27  8
25  26  8
25  28  8
27  29  8
28  30  8
29  30  8
8  23  8
8  24  8
9  23  8
9  26  8

$$$$