65280632
  -OEChem-04262418312D

 43 45  0     1  0  0  0  0  0999 V2000
    6.5026   -2.1433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6488    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    1.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -0.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808   -2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5631   -2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576   -2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    1.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325   -1.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044   -0.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058   -2.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340   -2.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6224   -2.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742   -2.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928   -1.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  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 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280632

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAACxwAAAHAQQQAAADCjBGwQzEIfIEACkAiJiJACC0AkgAKgJiIA4BIiIaCKAmRGUIAhokAKIiAcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-1-[2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-1-[2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-1-[2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1<I>H</I>-isoquinolin-3-yl]methanamine

> <PUBCHEM_IUPAC_NAME>
N-methyl-1-[2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-1-[2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-[[2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N4S/c1-3-6-15-18-16(21-19-15)20-11-13-8-5-4-7-12(13)9-14(20)10-17-2/h4-5,7-8,14,17H,3,6,9-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QFMSCGHGESWURH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
302.15651789

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
302.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NSC(=N1)N2CC3=CC=CC=C3CC2CNC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NSC(=N1)N2CC3=CC=CC=C3CC2CNC

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.15651789

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1  12  8
1  5  8
10  14  8
13  15  8
14  16  8
15  16  8
4  12  8
4  17  8
5  17  8
6  11  3
9  10  8
9  13  8

$$$$