69808436
  -OEChem-05072405442D

 56 57  0     0  0  0  0  0  0999 V2000
   13.0688    0.5999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6050    0.6400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    5.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    8.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    8.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    9.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6281    2.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6396    5.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5457    4.1536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7457    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7457    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6396    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4883    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5457    5.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   10.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   10.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4767    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3600    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3369    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2086    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    7.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    6.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582    6.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3597    7.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    6.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    3.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576    8.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846    8.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376    9.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0876    2.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0814    5.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   10.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   10.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    9.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    9.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185   10.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   10.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3672    3.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276    2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    2.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3297    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7607    2.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 56  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  6 21  2  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 42  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  2  0  0  0  0
 11 20  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  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 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 50  1  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 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69808436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwIQAAAADA7hni439vfIFACoAyZjdACCiCkxJ6AJ2CA+7piPLuLF+9uHPCru1hva6Cew0BMOIEBBAgACQABAgIIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[4-(4-chloro-2-fluoro-anilino)-6-methoxy-quinazolin-7-yl]oxyethyl]-1,3,3-trimethyl-urea;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[[4-(4-chloro-2-fluoroanilino)-6-methoxy-7-quinazolinyl]oxy]ethyl]-1,3,3-trimethylurea;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]-1,3,3-trimethylurea;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]-1,3,3-trimethylurea;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[4-[(4-chloranyl-2-fluoranyl-phenyl)amino]-6-methoxy-quinazolin-7-yl]oxyethyl]-1,3,3-trimethyl-urea;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[4-(4-chloro-2-fluoro-anilino)-6-methoxy-quinazolin-7-yl]oxyethyl]-1,3,3-trimethyl-urea;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23ClFN5O3.ClH/c1-27(2)21(29)28(3)7-8-31-19-11-17-14(10-18(19)30-4)20(25-12-24-17)26-16-6-5-13(22)9-15(16)23;/h5-6,9-12H,7-8H2,1-4H3,(H,24,25,26);1H

> <PUBCHEM_IUPAC_INCHIKEY>
DZKIMMKFNCOHPT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
483.1240232

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24Cl2FN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
484.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)N(C)CCOC1=C(C=C2C(=C1)N=CN=C2NC3=C(C=C(C=C3)Cl)F)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)N(C)CCOC1=C(C=C2C(=C1)N=CN=C2NC3=C(C=C(C=C3)Cl)F)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.1240232

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  24  8
11  20  8
11  24  8
14  16  8
14  19  8
14  20  8
15  17  8
15  18  8
16  18  8
17  19  8
23  27  8
23  28  8
27  30  8
28  31  8
30  32  8
31  32  8

$$$$