69604728
  -OEChem-04242406312D

 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
    5.0551    9.6898    0.0000 Cl  0  5  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
   10.5954    1.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  2  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
69604728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQAAAADA7hniY39vbIFACgAyZjZACCiCkxJ6AJ2KA+7piNLuLF+9uGPCru0BvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19ClN4O2.ClH/c1-24-16-10-15-14(9-17(16)25-7-3-6-20)18(22-11-21-15)23-13-5-2-4-12(19)8-13;/h2,4-5,8-11H,3,6-7,20H2,1H3,(H,21,22,23);1H

> <PUBCHEM_IUPAC_INCHIKEY>
YBZQAUYGKGDVDG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
394.0963313

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20Cl2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.3

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

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

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.0963313

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  14  8
10  15  8
10  17  8
12  15  8
12  16  8
14  18  8
16  18  8
19  21  8
19  22  8
21  23  8
22  24  8
23  26  8
24  26  8
7  14  8
7  20  8
8  17  8
8  20  8

$$$$