65280180
  -OEChem-04242411352D

 43 44  0     1  0  0  0  0  0999 V2000
    5.5211    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
    7.1391    0.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2148    0.0000 C   0  0  0  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
    6.3301   -2.7852    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
    6.8301    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    2.5626    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
    6.3301   -3.7852    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
    7.0112    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.7602    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
    6.8671   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486    2.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319    2.9094    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
    6.5805    3.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1006    3.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634    4.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974    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  8  1  0  0  0  0
  2 24  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 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADCjBWwQzEIbIEACkAiJiJACC0AkgAKgJiIA4BIiIKCKA2RGEIAhgkAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-phenyl-2-(3-propyl-1,2,4-thiadiazol-5-yl)ethyl]-1-propanamine

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H23N3S/c1-3-8-15-18-16(20-19-15)12-14(17-11-4-2)13-9-6-5-7-10-13/h5-7,9-10,14,17H,3-4,8,11-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MMBMGYWCYIJDIL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
289.16126892

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
289.4

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

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

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.16126892

> <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  4  8
1  9  8
11  16  8
12  17  8
16  19  8
17  19  8
3  13  8
3  9  8
4  13  8
5  6  3
7  11  8
7  12  8

$$$$