19958
 OpenBabel05082101102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.4641    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19958

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAABgAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQAAAAACAiBEAAwwIIAAACkACRCRACCAAAgAgAIiAAAZIgIICKAkZGAIABggAAIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-diisothiocyanatobenzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1,4-diisothiocyanatobenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-diisothiocyanatobenzene

>  <PUBCHEM_IUPAC_NAME>
1,4-diisothiocyanatobenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-diisothiocyanatobenzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-diisothiocyanatobenzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H

>  <PUBCHEM_IUPAC_INCHIKEY>
OMWQUXGVXQELIX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.7

>  <PUBCHEM_EXACT_MASS>
191.98159

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H4N2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N=C=S)N=C=S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N=C=S)N=C=S

>  <PUBCHEM_CACTVS_TPSA>
88.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.98159

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
5  7  8
5  9  8
6  10  8
6  8  8
7  8  8
9  10  8

$$$$
