69604700
  -OEChem-05092402262D

 46 47  0     0  0  0  0  0  0999 V2000
    9.1787    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    9.6893    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   10.9222    0.9799    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.0544    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4815    3.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    6.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    4.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417    2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    5.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0736    2.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    5.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    5.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    5.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    5.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410    2.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    5.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896    1.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2206    3.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6141    2.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    7.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    7.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  2  0  0  0  0
  9 18  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
69604700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwIQAAAADA7hni439vbIFACgAyZjZACCiCkxJ6AJ2KA+7piNLuLF+9uGPCru0BvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropylammonium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-quinazolinyl]oxy]propylammonium;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylazanium;chloride

> <PUBCHEM_IUPAC_NAME>
3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylazanium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypropylazanium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropylammonium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClFN4O2.ClH/c1-25-16-9-15-12(8-17(16)26-6-2-5-21)18(23-10-22-15)24-11-3-4-14(20)13(19)7-11;/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24);1H

> <PUBCHEM_IUPAC_INCHIKEY>
VABHUAADYPYBAG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
412.0869094

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19Cl2FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCC[NH3+].[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCC[NH3+].[Cl-]

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.0869094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11  15  8
11  16  8
11  18  8
13  16  8
13  17  8
15  19  8
17  19  8
20  22  8
20  23  8
22  24  8
23  25  8
24  27  8
25  27  8
8  15  8
8  21  8
9  18  8
9  21  8

$$$$