2346
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.7320    2.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3700    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  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2346

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByAABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQAAAAADADBGAQwAIIAAACkAiBCBACCAAAgAAAIiAAABIgIICKAkRGAIABggAAIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
isothiocyanatomethylbenzene

>  <PUBCHEM_IUPAC_CAS_NAME>
isothiocyanatomethylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
isothiocyanatomethylbenzene

>  <PUBCHEM_IUPAC_NAME>
isothiocyanatomethylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
isothiocyanatomethylbenzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isothiocyanatomethylbenzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

>  <PUBCHEM_IUPAC_INCHIKEY>
MDKCFLQDBWCQCV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
149.02992

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H7NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
149.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN=C=S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN=C=S

>  <PUBCHEM_CACTVS_TPSA>
44.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.02992

>  <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>
3  5  8
3  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
