78120
  DSViewer          3D                             0

 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.1053    0.7091   -0.0003 S   0  0  0  0  0  0  0  0  0  1
    1.4801   -0.4558   -0.0001 N   0  0  0  0  0  0  0  0  0  2
    5.9439    0.1591    0.0005 C   0  0  0  0  0  0  0  0  0  3
    7.4198   -0.7553   -0.0000 C   0  0  0  0  0  0  0  0  0  4
    4.3805   -0.6456    0.0003 C   0  0  0  0  0  0  0  0  0  5
    8.8523    0.1257    0.0002 C   0  0  0  0  0  0  0  0  0  6
    2.9026    0.3088    0.0005 C   0  0  0  0  0  0  0  0  0  7
   10.2322   -0.7176   -0.0004 C   0  0  0  0  0  0  0  0  0  8
    0.3163    0.0827   -0.0002 C   0  0  0  0  0  0  0  0  0  9
    5.9689    0.7874    0.8908 H   0  0  0  0  0  0  0  0  0 10
    5.9688    0.7881   -0.8894 H   0  0  0  0  0  0  0  0  0 11
    7.4189   -1.3848    0.8899 H   0  0  0  0  0  0  0  0  0 12
    7.4187   -1.3841   -0.8904 H   0  0  0  0  0  0  0  0  0 13
    4.3497   -1.2737   -0.8900 H   0  0  0  0  0  0  0  0  0 14
    4.3497   -1.2741    0.8903 H   0  0  0  0  0  0  0  0  0 15
    8.8512    0.7552   -0.8896 H   0  0  0  0  0  0  0  0  0 16
    8.8515    0.7543    0.8906 H   0  0  0  0  0  0  0  0  0 17
    2.9280    0.9378   -0.8894 H   0  0  0  0  0  0  0  0  0 18
    2.9277    0.9369    0.8909 H   0  0  0  0  0  0  0  0  0 19
   11.0784   -0.0306   -0.0002 H   0  0  0  0  0  0  0  0  0 20
   10.2747   -1.3452   -0.8905 H   0  0  0  0  0  0  0  0  0 21
   10.2749   -1.3461    0.8892 H   0  0  0  0  0  0  0  0  0 22
  1  9  2  0  0  0
  2  7  1  0  0  0
  2  9  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  8  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
95.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQAAAAACADBAAQCAAIAAAAkAAAABAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isothiocyanatohexane

> <PUBCHEM_IUPAC_CAS_NAME>
1-isothiocyanatohexane

> <PUBCHEM_IUPAC_NAME>
1-isothiocyanatohexane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-isothiocyanatohexane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isothiocyanatohexane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WXYAXKKXIGHXDS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
143.077

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NS

> <PUBCHEM_MOLECULAR_WEIGHT>
143.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCN=C=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCN=C=S

> <PUBCHEM_CACTVS_TPSA>
44.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
143.077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$
