156414
  -OEChem-04192421212D

 59 62  0     0  0  0  0  0  0999 V2000
   10.6418   -5.2772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3853   -4.2973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -2.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047   -2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534   -4.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5367   -2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    5.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    5.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.8849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041   -2.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527   -4.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837   -1.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0772   -2.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  7 51  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 52  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  2  0  0  0  0
 10 24  2  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
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 15 44  1  0  0  0  0
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 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
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 18 21  1  0  0  0  0
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 25 29  1  0  0  0  0
 26 53  1  0  0  0  0
 27 32  1  0  0  0  0
 28 30  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 33  2  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
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 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADA7hni419vfIFACoAydzdACCiCkxJ6AJ2CA/btiOLuLF+9uHPCju1BvY6KeQ0AMOIACAQgICEABAAQCEBAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(3-chloro-4-fluoro-anilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(3-chloro-4-fluoro-anilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
OMZCMEYTWSXEPZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
485.1629955

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25ClFN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
485.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.1629955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  24  8
10  26  8
18  19  8
18  21  8
19  23  8
20  22  8
20  23  8
20  24  8
21  22  8
25  28  8
25  29  8
28  30  8
29  31  8
30  33  8
31  33  8
9  22  8
9  26  8

$$$$