19705715
  -OEChem-04262401032D

 18 18  0     0  0  0  0  0  0999 V2000
    2.0000   -1.3450    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19705715

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAgCAAADASDmAAwBoAAAgCQBiBCAAAiAAAgIAAIiAAGCIgIpiKCERKAcAAkwBEImA+AwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-hydroxy-3-iodo-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxy-3-iodophenyl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-hydroxy-3-iodophenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
2-(4-hydroxy-3-iodophenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-iodanyl-4-oxidanyl-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxy-3-iodo-phenyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6INO/c1-6(5-11)7-2-3-9(12)8(10)4-7/h2-4,12H,1H2

> <PUBCHEM_IUPAC_INCHIKEY>
PIMHOLMWANJVMN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
270.94941

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6INO

> <PUBCHEM_MOLECULAR_WEIGHT>
271.05

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C(C#N)C1=CC(=C(C=C1)O)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C(C#N)C1=CC(=C(C=C1)O)I

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.94941

> <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>
4  5  8
4  6  8
5  8  8
6  9  8
7  8  8
7  9  8

$$$$