44202189
  -OEChem-05112403072D

 49 52  0     0  0  0  0  0  0999 V2000
   10.3940   -1.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940    1.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7242   -2.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.5238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2601   -0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280   -0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8581   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2601    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921   -0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940    0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8581   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921   -2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6341    1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6341   -1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5902   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7242   -3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7970    0.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921    0.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5891   -2.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3951   -0.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921   -3.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6412    1.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6412   -1.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -0.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9002   -2.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1271   -1.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2802   -1.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1042   -3.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7242   -4.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3442   -3.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    0.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    3.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    4.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.9038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  3  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44202189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAyBmAQyxoNABADIEqRSQAiCCAAlIgAIiAEObMgMJjbEtZuGOWjk8BFI6YeY2OOOKAACQAAIAABQAASAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]chromen-4-one

> <PUBCHEM_IUPAC_NAME>
6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20N2O2/c1-27(2)21-11-9-19(10-12-21)25-16-23(28)22-15-18(8-13-24(22)29-25)7-6-17-4-3-5-20(26)14-17/h3-5,8-16H,26H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DBWMSGYCDWNJBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
380.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)C#CC4=CC(=CC=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)C#CC4=CC(=CC=C4)N

> <PUBCHEM_CACTVS_TPSA>
55.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1  6  8
1  8  8
10  13  8
11  14  8
12  15  8
16  18  8
17  19  8
18  19  8
23  25  8
23  27  8
25  26  8
26  28  8
27  29  8
28  29  8
5  11  8
5  12  8
6  10  8
7  13  8
7  16  8
7  8  8
8  17  8
9  14  8
9  15  8

$$$$