65270293
  -OEChem-05122420442D

 37 39  0     1  0  0  0  0  0999 V2000
    2.9230    1.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    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  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.9212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    3.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5788    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
    4.5981   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9212    0.0000 C   0  0  0  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
    2.0000   -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   -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
    2.8660   -3.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    3.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    2.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794    3.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    4.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -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 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65270293

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADQDBGwQxEIdIEACkAiJiJACC0AkgAKgJiIA4BIiIaCKAmRGUIAhokAKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-benzyl-N'-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-(phenylmethyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-benzyl-<I>N</I>&apos;-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
N'-benzyl-N'-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-(phenylmethyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethyl-benzyl-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N4S/c15-8-9-18(10-11-4-2-1-3-5-11)14-16-13(17-19-14)12-6-7-12/h1-5,12H,6-10,15H2

> <PUBCHEM_IUPAC_INCHIKEY>
FIFMMIQHBPPTMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
274.12521776

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
274.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C2=NSC(=N2)N(CCN)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C2=NSC(=N2)N(CCN)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.12521776

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  3  8
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
2  10  8
2  9  8
3  9  8

$$$$