65277021
  -OEChem-05112401392D

 37 38  0     1  0  0  0  0  0999 V2000
    3.7891    1.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8807    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    3.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    4.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    4.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    3.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    2.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970    2.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    3.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  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  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65277021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
241

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADSjBGwQzEIbIEACkAiJiJACC0AkgAKkJiIA4BIiIKCKAmRGEIAhokAIIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZKXHGSDKMWJVCG-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>
CCC(C1=CC=CC=C1)NC2=NC(=NS2)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=CC=C1)NC2=NC(=NS2)C(C)C

> <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  10  8
1  4  8
12  16  8
13  17  8
16  18  8
17  18  8
3  10  8
3  11  8
4  11  8
5  6  3
7  12  8
7  13  8

$$$$