9727
  -OEChem-04282423562D

 24 24  0     0  0  0  0  0  0999 V2000
    2.8660   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
97.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAQyBoLAAgCAAiBCAAACAAAgIAAIiIAOCIgIJiKCkROEcAAk0BEImAeQwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(methylamino)ethyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(methylamino)ethyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(methylamino)ethyl]phenol

> <PUBCHEM_IUPAC_NAME>
4-[2-(methylamino)ethyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(methylamino)ethyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(methylamino)ethyl]phenol

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

> <PUBCHEM_IUPAC_INCHIKEY>
AXVZFRBSCNEKPQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
151.099714038

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO

> <PUBCHEM_MOLECULAR_WEIGHT>
151.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCCC1=CC=C(C=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCCC1=CC=C(C=C1)O

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.099714038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
