12005753
  -OEChem-04252410582D

 48 51  0     1  0  0  0  0  0999 V2000
    8.9826   -2.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -2.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147   -2.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5807    0.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826   -0.2087    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1166   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166   -0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487    1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166    1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5196    0.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    0.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298   -2.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856    0.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5797    0.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -0.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856    2.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5797    2.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826    3.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147   -2.8287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2516   -1.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    1.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    2.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219    0.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    3.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    3.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    2.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  2  0  0  0  0
  3 12  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  4 41  1  0  0  0  0
  5 21  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12005753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
841

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAQAAAADQzBmAQywILABACYBqRWQACiCAAhIgAIiIEIZMkIpCLAsZGMMAhkkABI6c+QwOAOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-2-amino-6-[(4-methylanilino)methylene]-7-oxo-4-phenyl-4H-chromene-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-2-amino-6-[(4-methylanilino)methylidene]-7-oxo-4-phenyl-4H-1-benzopyran-3-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-2-amino-6-[(4-methylanilino)methylidene]-7-oxo-4-phenyl-4<I>H</I>-chromene-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(6E)-2-amino-6-[(4-methylanilino)methylidene]-7-oxo-4-phenyl-4H-chromene-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-2-azanyl-6-[[(4-methylphenyl)amino]methylidene]-7-oxidanylidene-4-phenyl-4H-chromene-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-2-amino-7-keto-4-phenyl-6-(p-toluidinomethylene)-4H-chromene-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19N3O2/c1-15-7-9-18(10-8-15)27-14-17-11-19-22(12-21(17)28)29-24(26)20(13-25)23(19)16-5-3-2-4-6-16/h2-12,14,23,27H,26H2,1H3/b17-14+

> <PUBCHEM_IUPAC_INCHIKEY>
FSXSVJRMDSBAAP-SAPNQHFASA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
381.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC=C2C=C3C(C(=C(OC3=CC2=O)N)C#N)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N/C=C/2\C=C3C(C(=C(OC3=CC2=O)N)C#N)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.147726857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  19  8
16  20  8
19  22  8
20  22  8
23  24  8
23  25  8
24  27  8
25  28  8
26  27  8
26  28  8
6  8  3
8  15  8
8  16  8

$$$$