62882
 OpenBabel05082101102D

 42 42  0  0  1  0  0  0  0  0999 V2000
    9.2236    4.1347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    8.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    6.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    7.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    5.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    4.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    5.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    8.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    6.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    7.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2236    4.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 34  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62882

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
257

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHgAQCAAADDzhmAYyBsLABgCAAiBCAAACCAAgIAAIiIAOCIgPNiKEMRqGOCCm0BGbqAeAwLAOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(1-naphthalenyloxy)-3-(propan-2-ylamino)-2-propanol;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride

>  <PUBCHEM_IUPAC_NAME>
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(isopropylamino)-3-(1-naphthoxy)propan-2-ol;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H

>  <PUBCHEM_IUPAC_INCHIKEY>
ZMRUPTIKESYGQW-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
295.133907

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H22ClNO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
295.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl

>  <PUBCHEM_CACTVS_TPSA>
41.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.133907

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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  14  8
12  13  8
12  15  8
13  16  8
13  18  8
14  17  8
15  19  8
16  17  8
18  20  8
19  20  8
5  3  3

$$$$
