4946
  -OEChem-05042413012D

 40 41  0     1  0  0  0  0  0999 V2000
    5.4641    0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    3.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHgAQCAAADDzhmAYyBsLABgCAAiBCAAACCAAgIAAIiIAOCIgPNiKEMRqGOCCm0BGbqAeAwLAOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21NO2/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

> <PUBCHEM_IUPAC_INCHIKEY>
AQHHHDLHHXJYJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
259.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
259.34

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

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

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  13  8
11  12  8
11  14  8
12  15  8
12  17  8
13  16  8
14  18  8
15  16  8
17  19  8
18  19  8
4  2  3

$$$$