70304012
  -OEChem-05102419142D

 79 80  0     0  0  0  0  0  0999 V2000
   10.9844    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7279    0.9799    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    3.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    4.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    6.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   11.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290   10.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   15.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290   15.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    9.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630   12.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   14.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630   16.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    4.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2872    3.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    6.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2048    4.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9407    4.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    4.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6728    5.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2988    4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8067    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1358    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0191    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9960    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4267    7.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5953    1.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    3.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70304012

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQCAAADA7hni43/vfIFgCoAybzbACCiCkxJ6AJ2CA+7tiPLuLF+9uHPCru0Bva+aew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;<I>N</I>-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;N-(3-chloranyl-4-fluoranyl-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24ClFN4O3.2C4H4O4/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15;2*5-3(6)1-2-4(7)8/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
YUYJJGBJTPXCEV-LVEZLNDCSA-N

> <PUBCHEM_EXACT_MASS>
678.1740137

> <PUBCHEM_MOLECULAR_FORMULA>
C30H32ClFN4O11

> <PUBCHEM_MOLECULAR_WEIGHT>
679.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=NC=NC2=C1)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
218

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
678.1740137

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  29  8
16  32  8
17  31  8
17  32  8
25  26  8
25  27  8
26  28  8
27  30  8
28  29  8
28  31  8
29  30  8
33  35  8
33  36  8
35  37  8
36  38  8
37  39  8
38  39  8

$$$$