1345
  -OEChem-04252410032D

 46 48  0     1  0  0  0  0  0999 V2000
    6.3981   -2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIAAAAADCrBniQygNMIEACoAyVyVACCgCAnByAImCG4ZtgIYPLBl7GUIQhghgDIyYcYiMCOgAAAAAARAAAAAAAAACIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chlorophenyl)-N-methyl-N-sec-butyl-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-butan-2-yl-1-(2-chlorophenyl)-N-methyl-3-isoquinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butan-2-yl-1-(2-chlorophenyl)-<I>N</I>-methylisoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butan-2-yl-1-(2-chlorophenyl)-N-methyl-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chlorophenyl)-N-methyl-N-sec-butyl-isoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RAVIZVQZGXBOQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
352.1342410

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
352.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
33.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.1342410

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  13  8
12  14  8
12  17  8
13  15  8
13  18  8
16  21  8
16  22  8
17  19  8
18  20  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
4  14  8
4  9  8
5  7  3
9  15  8

$$$$