65277478
  -OEChem-05072406102D

 36 37  0     1  0  0  0  0  0999 V2000
    4.3260    1.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8807    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872    3.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825    4.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639    4.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    3.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525    2.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339    2.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    3.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  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  8  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65277478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
243

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQQAAADSjBGwQzEIbIEACkAiJiJACC0AkgAKkJiIA4BIiIaCKAmRGUIAhokAIIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-isopropyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-phenyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-phenyl-<I>N</I>-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
1-phenyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N4S/c1-9(2)12-16-13(18-17-12)15-11(8-14)10-6-4-3-5-7-10/h3-7,9,11H,8,14H2,1-2H3,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
ALJWRSTUWXGZSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
262.12521776

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
262.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=NSC(=N1)NC(CN)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=NSC(=N1)NC(CN)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
92.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.12521776

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

$$$$