676454
  -OEChem-04262404272D

 18 18  0     0  0  0  0  0  0999 V2000
    4.5981    0.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQQAAAACAiBEAAxwILAAACEACRCQACCAAAhAgkIiAAAZIiIICLAkZGEIAhgkAJIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenylthiourea

> <PUBCHEM_IUPAC_CAS_NAME>
phenylthiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
phenylthiourea

> <PUBCHEM_IUPAC_NAME>
phenylthiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenylthiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenylthiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
FULZLIGZKMKICU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
152.04081944

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
152.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC(=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC(=S)N

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.04081944

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$