18577588
  -OEChem-04162415472D

 48 51  0     1  0  0  0  0  0999 V2000
   10.7282   -3.2673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3686    2.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7327    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    3.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    3.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    3.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066    0.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4634    2.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    3.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
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 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18577588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAACx0AAAHgIQAAAADC7hmCYwBIPABECIAqlSkACCCAAkJQAIiIGODsgOZjqFtzuXOSjm1hGYqYeY2YOehAAAAAAQAAAIAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-furyl)ethyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-furanyl)ethyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-<I>N</I>-[2-(3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-furyl)ethyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21ClN2O2/c23-19-9-7-17(8-10-19)22(26)24-14-20(21-6-3-13-27-21)25-12-11-16-4-1-2-5-18(16)15-25/h1-10,13,20H,11-12,14-15H2,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
YNQBCFSCRJLKMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
380.1291556

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
380.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC2=CC=CC=C21)C(CNC(=O)C3=CC=C(C=C3)Cl)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC2=CC=CC=C21)C(CNC(=O)C3=CC=C(C=C3)Cl)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
45.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.1291556

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  11  8
10  14  8
11  15  8
13  16  8
14  17  8
15  18  8
16  19  8
17  18  8
19  20  8
2  13  8
2  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  12  3

$$$$