2737169
  -OEChem-04252400452D

 34 36  0     1  0  0  0  0  0999 V2000
    2.3145   -0.4272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    1.1606    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6235    3.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -3.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   -2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    1.5945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    3.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    2.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    1.5945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    3.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    3.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    2.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    3.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    3.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -1.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -3.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102   -2.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -4.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -4.3069    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  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  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  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  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 30  1  0  0  0  0
 15 17  2  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 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2737169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAAABwAAAHAQQQAAADADBGwQxEIfIEACkAiJiJACC0AkgAKgJiKAoBJiIaKKA2RGUIAhokAKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1,4-diazepan-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

> <PUBCHEM_IUPAC_INCHIKEY>
IENGAZSTLAONAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
260.10956770

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
260.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCCN(C1)C2=NC(=NS2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCCN(C1)C2=NC(=NS2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.10956770

> <PUBCHEM_TOTAL_CHARGE>
0

> <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

$$$$