4567
 OpenBabel05082101102D

 47 48  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 37  1  0  0  0  0
  2 19  1  0  0  0  0
  2 47  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4567

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
296

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOCIgKNiKCkROEcAAk0BGYmAeQ4KQOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-hydroxy-2-[(1-methyl-3-phenyl-propyl)amino]propyl]phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol

>  <PUBCHEM_IUPAC_NAME>
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-oxidanyl-2-(4-phenylbutan-2-ylamino)propyl]phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-hydroxy-2-[(1-methyl-3-phenyl-propyl)amino]propyl]phenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PTGXAUBQBSGPKF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
299.188529

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H25NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
299.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O

>  <PUBCHEM_CACTVS_TPSA>
52.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.188529

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
7  1  3
11  13  8
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  20  8
16  21  8
17  19  8
18  19  8
20  22  8
21  22  8
4  9  3
5  10  3

$$$$
