69899679
  -OEChem-04262415072D

 41 44  0     1  0  0  0  0  0999 V2000
   12.4513    2.5546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4744    0.5547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106    0.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221   -2.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.9991    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5961   -2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221   -0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8707    1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8592    2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6027    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7194    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5911    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -0.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -1.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -0.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -0.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    0.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4639   -2.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7497   -0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3187    2.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7122    3.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  2  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 17 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69899679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQAEAAAAAAAAAAAAAAAAAAAAAAA8aIEAAAAAAACx9AAAHwIQAAAADB6hni439vbIFACgAyZjZACCiCkxJ6AJ2CA+7piNLuLF+9uGPCrv0BvK6Cew0BMOIEBBAgACQABAgIIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chloro-3-fluoro-phenyl)-7-(methoxymethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chloro-3-fluorophenyl)-7-(methoxymethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chloro-3-fluorophenyl)-7-(methoxymethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-chloro-3-fluorophenyl)-7-(methoxymethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chloranyl-3-fluoranyl-phenyl)-7-(methoxymethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-chloro-3-fluoro-phenyl)-[7-(methoxymethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15ClFN3O3/c1-24-7-11-8-25-16-6-15-12(5-17(16)26-11)18(22-9-21-15)23-10-2-3-13(19)14(20)4-10/h2-6,9,11H,7-8H2,1H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
MGHWTRZZRIURPJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
375.0785972

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15ClFN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
375.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1COC2=C(O1)C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC1COC2=C(O1)C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)Cl)F

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.0785972

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  15  8
12  17  8
14  15  8
14  16  8
14  18  8
16  17  8
19  22  8
19  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  16  8
7  20  8
8  18  8
8  20  8
9  13  3

$$$$