65280121
  -OEChem-04262414482D

 41 43  0     1  0  0  0  0  0999 V2000
    5.5211    1.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    1.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.1176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    2.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224    3.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9212    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391    3.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6782    2.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7774    3.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9265    4.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADSjBWwQzEIbIEACkAiJiJACC0AkgAKgJiIA4BIiIKCKA2RGEIAhgkAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]propan-1-amine

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]propan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]-propyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3S/c1-2-10-17-14(12-6-4-3-5-7-12)11-15-18-16(19-20-15)13-8-9-13/h3-7,13-14,17H,2,8-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AOCNREPLLFNKQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
287.14561886

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
287.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(CC1=NC(=NS1)C2CC2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(CC1=NC(=NS1)C2CC2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.14561886

> <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  11  8
1  3  8
12  15  8
12  16  8
15  18  8
16  19  8
18  20  8
19  20  8
2  11  8
2  8  8
3  8  8
9  10  3

$$$$