40087
 OpenBabel05082101102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.5116    1.4921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    3.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
40087

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
220

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQYQAAACAjBUgQ9wZLAAACuADRnUACCJBAhkglYiAwAdIiIYCLAkZGUIAholAJIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenyl-3-(thiadiazol-5-yl)urea

>  <PUBCHEM_IUPAC_CAS_NAME>
1-phenyl-3-(5-thiadiazolyl)urea

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-phenyl-3-(thiadiazol-5-yl)urea

>  <PUBCHEM_IUPAC_NAME>
1-phenyl-3-(thiadiazol-5-yl)urea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenyl-3-(thiadiazol-5-yl)urea

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)

>  <PUBCHEM_IUPAC_INCHIKEY>
HFCYZXMHUIHAQI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
220.041882

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8N4OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC(=O)NC2=CN=NS2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC(=O)NC2=CN=NS2

>  <PUBCHEM_CACTVS_TPSA>
95.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.041882

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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  14  8
1  6  8
11  13  8
12  13  8
14  15  8
5  15  8
5  6  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
