12221
  -OEChem-05122420132D

  7  6  0     0  0  0  0  0  0999 V2000
    2.0000   -0.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  3  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12221

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
38.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAIAAAAACAOAAEAAAAAAAABAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloroprop-1-yne

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-1-propyne

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-chloroprop-1-yne

> <PUBCHEM_IUPAC_NAME>
3-chloroprop-1-yne

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranylprop-1-yne

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloroprop-1-yne

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H3Cl/c1-2-3-4/h1H,3H2

> <PUBCHEM_IUPAC_INCHIKEY>
LJZPPWWHKPGCHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
73.9923278

> <PUBCHEM_MOLECULAR_FORMULA>
C3H3Cl

> <PUBCHEM_MOLECULAR_WEIGHT>
74.51

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCl

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
73.9923278

> <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

$$$$