2723790
 OpenBabel05082101102D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.2690    0.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2723790

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
29

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYADAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQQAAAAAAAAAAABAABAAAAEAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
thiourea

>  <PUBCHEM_IUPAC_CAS_NAME>
thiourea

>  <PUBCHEM_IUPAC_NAME_MARKUP>
thiourea

>  <PUBCHEM_IUPAC_NAME>
thiourea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
thiourea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiourea

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)

>  <PUBCHEM_IUPAC_INCHIKEY>
UMGDCJDMYOKAJW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.8

>  <PUBCHEM_EXACT_MASS>
76.009519

>  <PUBCHEM_MOLECULAR_FORMULA>
CH4N2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
76.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=S)(N)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=S)(N)N

>  <PUBCHEM_CACTVS_TPSA>
84.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
76.009519

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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

$$$$
