44142540
  -OEChem-04182408142D

 47 50  0     0  0  0  0  0  0999 V2000
    2.9340    3.0121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -3.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -3.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -3.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 15 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 25  1  0  0  0  0
 20 35  1  0  0  0  0
 21 26  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHwAAAAAADAzBng4+htIIFACoA7R3RACCiCA1ICAI2CEuzNgNJvrEtZuEMapkwBHK6ce43fPOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6,7-dimethoxy-3-phenyl-4-isoquinolyl)-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(6,7-dimethoxy-3-phenyl-4-isoquinolinyl)-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_NAME>
(6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6,7-dimethoxy-3-phenyl-isoquinolin-4-yl)-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6,7-dimethoxy-3-phenyl-4-isoquinolyl)-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18FNO3/c1-28-20-12-17-14-26-23(15-6-4-3-5-7-15)22(19(17)13-21(20)29-2)24(27)16-8-10-18(25)11-9-16/h3-14H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QEDJDXWJSPPNEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
387.12707160

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18FNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
387.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C=NC(=C2C(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C=NC(=C2C(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
48.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.12707160

> <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>
10  14  8
11  16  8
13  18  8
13  19  8
14  16  8
17  20  8
17  21  8
18  22  8
19  23  8
20  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  27  8
5  15  8
5  9  8
6  10  8
6  7  8
6  8  8
7  9  8
8  11  8
8  15  8

$$$$