690102
  -OEChem-10101305032D

 21 21  0     0  0  0  0  0  0999 V2000
    2.8090    1.9594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -1.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -1.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    1.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
690102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
156

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAABAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAHAQYAAAACAiBAAABAABiAAAkAQAgAAAQAAAAAAEEAAAwAAAAAAIAAAAAAAAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(cyclopentylideneamino)thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
(cyclopentylideneamino)thiourea

> <PUBCHEM_IUPAC_NAME>
(cyclopentylideneamino)thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(cyclopentylideneamino)thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(cyclopentylideneamino)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11N3S/c7-6(10)9-8-5-3-1-2-4-5/h1-4H2,(H3,7,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
PKHFATUAFMXAKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
157.067368

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
157.23664

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=NNC(=S)N)C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=NNC(=S)N)C1

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
157.067368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$