65277078
  -OEChem-05072405522D

 37 38  0     1  0  0  0  0  0999 V2000
    3.7891    0.8026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    2.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999    2.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    3.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    4.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    4.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65277078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADCjBGwQzEIbIEACkAiJiJACC0AkgAKkJiIA4BIiIKCKAmRGEIAhokAIIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-phenylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1-phenylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-phenylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_NAME>
N-(1-phenylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-phenylpropyl)-3-propyl-1,2,4-thiadiazol-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenylpropyl-(3-propyl-1,2,4-thiadiazol-5-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19N3S/c1-3-8-13-16-14(18-17-13)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
IOLCERDKHABHOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
261.12996879

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
261.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NSC(=N1)NC(CC)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NSC(=N1)NC(CC)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.12996879

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  4  8
1  9  8
10  15  8
11  16  8
15  17  8
16  17  8
3  13  8
3  9  8
4  13  8
5  6  3
7  10  8
7  11  8

$$$$