715091
  -OEChem-06192423162D

 33 36  0     0  0  0  0  0  0999 V2000
    5.5301   -2.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    0.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700   -0.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8370    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8370    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3370    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    1.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5270    2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1470   -0.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1470    2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570    1.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
715091

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiB9AAAHgAQAAAADAyBnwAz3rbJlACoAybybACCiC2hMqAJmSE2fNiMbqrEuZuWOiju0BPI6aeQwGAOIAACAAAIACBAAAQAABAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1H-benzimidazol-2-yl)-6-methyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1H-benzimidazol-2-yl)-6-methyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1<I>H</I>-benzimidazol-2-yl)-6-methylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1H-benzimidazol-2-yl)-6-methyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1H-benzimidazol-2-yl)-6-methyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12N2O2/c1-10-6-7-15-11(8-10)9-12(17(20)21-15)16-18-13-4-2-3-5-14(13)19-16/h2-9H,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
AHDRAUGWDUXXFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
276.089877630

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
276.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)OC(=O)C(=C2)C3=NC4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)OC(=O)C(=C2)C3=NC4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
55

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.089877630

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  10  8
1  14  8
10  15  8
11  18  8
12  13  8
13  17  8
15  17  8
16  19  8
18  20  8
19  20  8
3  6  8
3  8  8
4  11  8
4  6  8
5  14  8
5  9  8
7  10  8
7  12  8
7  9  8
8  11  8
8  16  8

$$$$
