5606
  -OEChem-06181303122D

 33 33  0     1  0  0  0  0  0999 V2000
    2.0000   -0.9330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    0.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADJ7hmCYyAILAAgCAAiBCAAACAAAgBQAIiIAICogKNiKBkxGEcAAk0AGYmAeQwKAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(tert-butylamino)-1-(2-chlorophenyl)ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(tert-butylamino)-1-(2-chlorophenyl)ethanol

> <PUBCHEM_IUPAC_NAME>
2-(tert-butylamino)-1-(2-chlorophenyl)ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(tert-butylamino)-1-(2-chlorophenyl)ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(tert-butylamino)-1-(2-chlorophenyl)ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YREYLAVBNPACJM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
227.107692

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
227.73042

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NCC(C1=CC=CC=C1Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NCC(C1=CC=CC=C1Cl)O

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.107692

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8
6  2  3

$$$$