208943
  -OEChem-05072414032D

 33 33  0     0  0  0  0  0  0999 V2000
    2.8660   -3.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -0.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  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
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
208943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADIrhmCYyAILAAgCAAiBCAAACAAAgBQAIiIAIAogKMCKBkxGEIAAgkACYiAcQgMAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(4-chlorophenyl)-1,1-dimethyl-ethyl]amino]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[1-(4-chlorophenyl)-2-methyl-propan-2-yl]amino]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(4-chlorophenyl)-1,1-dimethyl-ethyl]amino]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18ClNO/c1-12(2,14-7-8-15)9-10-3-5-11(13)6-4-10/h3-6,14-15H,7-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DDKKBTHTVWQJQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
227.1076919

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
227.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CC1=CC=C(C=C1)Cl)NCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CC1=CC=C(C=C1)Cl)NCCO

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.1076919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
8  11  8
8  12  8

$$$$