6445562
  -OEChem-05112422132D

 56 58  0     0  0  0  0  0  0999 V2000
   14.1405    1.2874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.1174    3.2873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6766    1.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -1.8219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    0.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085    1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2687    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1361    1.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -1.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4157    0.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847    3.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3782    3.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.5973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 27  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 30  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 28  1  0  0  0  0
 23 43  1  0  0  0  0
 24 29  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6445562

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwIQAAAADA7hni4+xvPIFAC4BzV3VACiiCAxJyAI2CA/btgOpuLF89uHPCjm1BnY6Y+Q0OMOIACAQgICEABAAQCEBAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-3-cyano-7-ethoxy-quinolin-6-yl]-4-(dimethylamino)but-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+

> <PUBCHEM_IUPAC_INCHIKEY>
WVUNYSQLFKLYNI-AATRIKPKSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
467.1524308

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23ClFN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
467.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)C=CCN(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)/C=C/CN(C)C

> <PUBCHEM_CACTVS_TPSA>
90.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.1524308

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  11  8
10  12  8
10  14  8
11  16  8
12  17  8
13  14  8
13  15  8
15  16  8
17  18  8
19  23  8
19  24  8
23  28  8
24  29  8
28  31  8
29  31  8
7  11  8
7  18  8

$$$$