25272481
  -OEChem-05072419102D

 35 37  0     1  0  0  0  0  0999 V2000
    2.3145   -0.4164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    3.3621    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1235    1.1714    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9325   -0.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    2.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -2.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -3.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    3.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    3.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    3.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    3.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    2.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    3.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    3.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    2.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    1.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    1.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -3.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -1.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -4.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102   -2.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -4.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  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
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  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 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
25272481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAAABwAAAHAQQQAAADADBGwQxEIfIEACkAiJiJACC0AkgAKgJiKAoBJiIaKKA2RGUIAhokAKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_NAME>
5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
IENGAZSTLAONAR-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
261.11739273

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17N4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
261.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C[NH2+]CCN(C1)C2=NC(=NS2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[NH2+]CCN(C1)C2=NC(=NS2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
73.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.11739273

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  11  8
1  5  8
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
4  11  8
4  12  8
5  12  8

$$$$