65280753
  -OEChem-05132420322D

 40 42  0     1  0  0  0  0  0999 V2000
    6.5026   -2.0483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5538    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    1.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -0.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808   -2.2562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5631   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -1.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.3636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    1.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.7084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.7791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325   -1.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044   -0.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058   -2.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340   -2.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6224   -2.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742   -1.9253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928   -1.3736    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 30  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 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  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 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAACxwAAAHAQQQAAADCjBGwQzEIdIEACkAiJiJACC0AkgAKgJiIA4BIiIaCKAmRGUIAhokAKIiAcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N4S/c1-2-5-14-17-15(20-18-14)19-10-12-7-4-3-6-11(12)8-13(19)9-16/h3-4,6-7,13H,2,5,8-10,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IUBWIZRBXGSZQL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
288.14086783

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
288.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NSC(=N1)N2CC3=CC=CC=C3CC2CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NSC(=N1)N2CC3=CC=CC=C3CC2CN

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.14086783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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

$$$$