70876022
  -OEChem-05092419102D

 77 81  0     0  0  0  0  0  0999 V2000
   12.3739   -2.5473    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.1174   -1.5674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8869   -4.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100   -2.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6766    0.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    3.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9216   -1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382   -2.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7702   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8049   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0267   -3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085    0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2687   -0.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -0.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9986   -1.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4051   -0.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329   -2.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3795   -3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889   -2.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5996    0.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931   -0.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174   -3.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -4.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9639   -4.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3704   -3.9166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847   -1.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4157    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    3.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8092    0.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5762    4.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 39  1  0  0  0  0
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  9 27  1  0  0  0  0
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 11 31  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70876022

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
735

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uQAEAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx9AAAHwIAAAAADA7hni439vcIFACgAyZjZACCiCkxJ6AJ2CA+7piPLuLF+9uHPCruwBva6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)-N-(3-morpholinopropyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-N-[3-(4-morpholinyl)propyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-<I>N</I>-(3-morpholin-4-ylpropyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-4-fluoranyl-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-chloro-4-fluoro-phenyl)-[7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-yl]-(3-morpholinopropyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H37ClFN5O4/c1-37-27-20-26-23(19-28(27)40-13-3-7-35-11-16-39-17-12-35)29(33-21-32-26)36(22-4-5-25(31)24(30)18-22)8-2-6-34-9-14-38-15-10-34/h4-5,18-21H,2-3,6-17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MCDVSKSUNKYMRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
573.2518105

> <PUBCHEM_MOLECULAR_FORMULA>
C29H37ClFN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
574.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2N(CCCN3CCOCC3)C4=CC(=C(C=C4)F)Cl)OCCCN5CCOCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2N(CCCN3CCOCC3)C4=CC(=C(C=C4)F)Cl)OCCCN5CCOCC5

> <PUBCHEM_CACTVS_TPSA>
72.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
573.2518105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
10  25  8
10  36  8
11  31  8
11  36  8
25  28  8
27  33  8
27  34  8
28  30  8
28  31  8
29  30  8
29  32  8
31  35  8
32  35  8
33  37  8
34  38  8
37  39  8
38  39  8

$$$$