69633885
  -OEChem-04262419092D

 47 50  0     0  0  0  0  0  0999 V2000
    8.2969    4.4186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    6.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    8.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    6.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    3.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    3.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    4.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    9.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    0.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    8.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    6.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    8.5221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    4.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2  6  2  0  0  0  0
  2 23  1  0  0  0  0
  3  7  2  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  2  0  0  0  0
 15 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 25  1  0  0  0  0
 16 32  1  0  0  0  0
 17 26  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 27  1  0  0  0  0
 21 39  1  0  0  0  0
 22 28  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69633885

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAEAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx/gAAHAAAAAAADAjBHgQ+gNIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(1-isoquinolyl)-5-methyl-phenyl]isoquinoline;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(1-isoquinolinyl)-5-methylphenyl]isoquinoline;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-isoquinolin-1-yl-5-methylphenyl)isoquinoline;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-(3-isoquinolin-1-yl-5-methylphenyl)isoquinoline;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-isoquinolin-1-yl-5-methyl-phenyl)isoquinoline;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(1-isoquinolyl)-5-methyl-phenyl]isoquinoline;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H18N2.ClH/c1-17-14-20(24-22-8-4-2-6-18(22)10-12-26-24)16-21(15-17)25-23-9-5-3-7-19(23)11-13-27-25;/h2-16H,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
BUNOLROJMZWMMQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
382.1236763

> <PUBCHEM_MOLECULAR_FORMULA>
C25H19ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
382.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1)C2=NC=CC3=CC=CC=C32)C4=NC=CC5=CC=CC=C54.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1)C2=NC=CC3=CC=CC=C32)C4=NC=CC5=CC=CC=C54.Cl

> <PUBCHEM_CACTVS_TPSA>
25.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.1236763

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  17  8
11  12  8
11  13  8
14  19  8
14  21  8
15  20  8
15  22  8
16  25  8
17  26  8
19  23  8
2  23  8
2  6  8
20  24  8
21  27  8
22  28  8
25  27  8
26  28  8
3  24  8
3  7  8
4  12  8
4  8  8
5  13  8
5  8  8
6  9  8
7  10  8
9  14  8
9  16  8

$$$$