230508
  -OEChem-05092417132D

 43 46  0     1  0  0  0  0  0999 V2000
    4.5981   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  5  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
230508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAAAAAADBzhngY8iNIIFACoAzT3TASCgCA1AiAI2CE4bNgKJvLAtZmHMQhkwAHY6YeYyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-isoquinolyl(phenyl)methyl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [1-isoquinolinyl(phenyl)methyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[isoquinolin-1-yl(phenyl)methyl] benzoate

> <PUBCHEM_IUPAC_NAME>
[isoquinolin-1-yl(phenyl)methyl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[isoquinolin-1-yl(phenyl)methyl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [1-isoquinolyl(phenyl)methyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17NO2/c25-23(19-12-5-2-6-13-19)26-22(18-10-3-1-4-11-18)21-20-14-8-7-9-17(20)15-16-24-21/h1-16,22H

> <PUBCHEM_IUPAC_INCHIKEY>
OBNCXZIUMMLFJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
339.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)OC(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)OC(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
39.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4  1  3
10  14  8
11  17  8
12  18  8
13  16  8
15  16  8
17  20  8
18  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
3  14  8
3  5  8
5  6  8
6  8  8
6  9  8
7  11  8
7  12  8
8  10  8
8  13  8
9  15  8

$$$$