57702097
  -OEChem-05221305302D

 59 62  0     0  0  0  0  0  0999 V2000
    3.7320   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3424    2.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200    2.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1024    2.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9022   -1.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324   -0.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2863    0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 30  1  0  0  0  0
  4 24  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7 15  2  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 32  2  0  0  0  0
 28 52  1  0  0  0  0
 29 32  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
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57702097

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADC7Bni4z9vfIFACgAyZiZACCiCkhJ6AJmKA+7piNLuLF+9uENCpu0BvK6Cew0BMOIEBBAgACQABAgIIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chloro-2-fluoro-phenyl)-2-[4-(ethylamino)-1-piperidyl]-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chloro-2-fluorophenyl)-2-[4-(ethylamino)-1-piperidinyl]-6,7-dimethoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME>
N-(4-chloro-2-fluorophenyl)-2-[4-(ethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chloranyl-2-fluoranyl-phenyl)-2-[4-(ethylamino)piperidin-1-yl]-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dimethoxy-quinazolin-2-yl]-4-piperidyl]-ethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27ClFN5O2/c1-4-26-15-7-9-30(10-8-15)23-28-19-13-21(32-3)20(31-2)12-16(19)22(29-23)27-18-6-5-14(24)11-17(18)25/h5-6,11-13,15,26H,4,7-10H2,1-3H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
BVAFDICTSSYHNM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
459.183731

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27ClFN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
459.944183

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)Cl)F)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)Cl)F)OC)OC

> <PUBCHEM_CACTVS_TPSA>
71.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.183731

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  20  8
18  21  8
19  20  8
20  22  8
21  23  8
22  24  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  32  8
29  32  8
7  15  8
7  18  8
8  15  8
8  19  8

$$$$