65280001
  -OEChem-04262411092D

 38 40  0     1  0  0  0  0  0999 V2000
    4.6551    1.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.1176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    2.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    3.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9212    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    2.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121    2.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114    3.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    4.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    4.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -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 28  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 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADSjBWwQzEIbIEACkAiJiJACC0AkgAKgJiIA4BIiIKCKA2RGEIAhgkAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1-phenyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1-phenylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-<I>N</I>-ethyl-1-phenylethanamine

> <PUBCHEM_IUPAC_NAME>
2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1-phenylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1-phenyl-ethanamine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19N3S/c1-2-16-13(11-6-4-3-5-7-11)10-14-17-15(18-19-14)12-8-9-12/h3-7,12-13,16H,2,8-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YBUZVDRXBUWIPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
273.12996879

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
273.4

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

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

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.12996879

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  14  8
12  15  8
14  17  8
15  18  8
17  19  8
18  19  8
2  11  8
2  8  8
3  8  8
9  10  3

$$$$