219105
  -OEChem-05072416222D

 24 24  0     1  0  0  0  0  0999 V2000
    2.0000   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  3  2  1  1  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
219105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQyBoBAAgCAAiBCAAACAAAgIAAIiIAGCIgIJiKCkROAcAAk0BEImAeQ0LEOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2S)-2-aminopropyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2S)-2-aminopropyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>S</I>)-2-aminopropyl]phenol

> <PUBCHEM_IUPAC_NAME>
3-[(2S)-2-aminopropyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2S)-2-azanylpropyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2S)-2-aminopropyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WTDGMHYYGNJEKQ-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
151.099714038

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO

> <PUBCHEM_MOLECULAR_WEIGHT>
151.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC(=CC=C1)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CC1=CC(=CC=C1)O)N

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.099714038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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
3  2  5
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$