263
  DSViewer          3D                             0

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.7320   -0.4680   -0.0003 O   0  0  0  0  0  0  0  0  0  1
    4.3080   -0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  2
    3.0671    0.4215    0.0003 C   0  0  0  0  0  0  0  0  0  3
    5.5797    0.3776   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    1.7948   -0.4452    0.0004 C   0  0  0  0  0  0  0  0  0  5
    4.2972   -1.1182    0.8901 H   0  0  0  0  0  0  0  0  0  6
    4.2969   -1.1180   -0.8902 H   0  0  0  0  0  0  0  0  0  7
    3.0782    1.0504    0.8905 H   0  0  0  0  0  0  0  0  0  8
    3.0780    1.0506   -0.8897 H   0  0  0  0  0  0  0  0  0  9
    5.5908    1.0065    0.8902 H   0  0  0  0  0  0  0  0  0 10
    5.5905    1.0067   -0.8901 H   0  0  0  0  0  0  0  0  0 11
    0.9156    0.1990    0.0006 H   0  0  0  0  0  0  0  0  0 12
    1.7835   -1.0747    0.8902 H   0  0  0  0  0  0  0  0  0 13
    1.7832   -1.0745   -0.8895 H   0  0  0  0  0  0  0  0  0 14
    7.5500    0.0890   -0.0004 H   0  0  0  0  0  0  0  0  0 15
  1  4  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
13.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-butanol

> <PUBCHEM_IUPAC_NAME>
butan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LRHPLDYGYMQRHN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
74.0732

> <PUBCHEM_MOLECULAR_FORMULA>
C4H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
74.1216

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
74.0732

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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

$$$$
