5702285
  -OEChem-04252403462D

 35 34  0     1  0  0  0  0  0999 V2000
    3.0000    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3301    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    5.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    6.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    6.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    7.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    6.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    4.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    5.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    3.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3  7  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  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
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5702285

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADJ7hmCYyAILAAgCAAiBCAAACAAAgBQAIiIAICogKNiKBkxGEcAAk0AGYmAeQwKAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(<I>tert</I>-butylamino)-1-(2-chlorophenyl)ethanol;hydrochloride

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
RSLNRVYIRDVHLY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
263.0843696

> <PUBCHEM_MOLECULAR_FORMULA>
C12H19Cl2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
264.19

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

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

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.0843696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
7  3  3

$$$$