258201
  -OEChem-06191306422D

 28 27  0     1  0  0  0  0  0999 V2000
    2.5369   -1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
258201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
88.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIACAAADReggEICAAAABgAAAAAAAAAAAAAAAAAAAAAAAwABEAAAAAACAAAEAAADAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-chloro-3-(2-methylbutoxy)propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-chloro-3-(2-methylbutoxy)-2-propanol

> <PUBCHEM_IUPAC_NAME>
1-chloro-3-(2-methylbutoxy)propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-chloranyl-3-(2-methylbutoxy)propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-chloro-3-(2-methylbutoxy)propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H17ClO2/c1-3-7(2)5-11-6-8(10)4-9/h7-8,10H,3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KUHXPXLFNBIEBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
180.091707

> <PUBCHEM_MOLECULAR_FORMULA>
C8H17ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
180.67238

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)COCC(CCl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)COCC(CCl)O

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.091707

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  12  3
9  22  3

$$$$