68906695
  -OEChem-05132423192D

 48 51  0     0  0  0  0  0  0999 V2000
    9.8104   -2.3574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -4.3172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -2.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784   -2.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386   -2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270   -3.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -2.6211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856   -1.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0481   -4.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604   -4.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 41  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 40  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68906695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADB7hni439vbIFACgAyZjZACCiCkxJ6AJ2KA+7piNLuLF+9uGPCru0BvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-chloro-2-fluoro-phenyl)-6-methoxy-7-(4-piperidyloxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-chloro-2-fluorophenyl)-6-methoxy-7-(4-piperidinyloxy)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(5-chloro-2-fluorophenyl)-6-methoxy-7-piperidin-4-yloxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(5-chloro-2-fluorophenyl)-6-methoxy-7-piperidin-4-yloxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-chloranyl-2-fluoranyl-phenyl)-6-methoxy-7-piperidin-4-yloxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-chloro-2-fluoro-phenyl)-[6-methoxy-7-(4-piperidyloxy)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20ClFN4O2/c1-27-18-9-14-16(10-19(18)28-13-4-6-23-7-5-13)24-11-25-20(14)26-17-8-12(21)2-3-15(17)22/h2-3,8-11,13,23H,4-7H2,1H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
GHOQWZJNOKWIHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
402.1258817

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=CC(=C3)Cl)F)OC4CCNCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=CC(=C3)Cl)F)OC4CCNCC4

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.1258817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  19  8
16  18  8
17  18  8
17  19  8
17  20  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  18  8
6  21  8
8  20  8
8  21  8

$$$$