247704
 OpenBabel05082101102D

 26 26  0  0  1  0  0  0  0  0999 V2000
    3.4030    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  1  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
247704

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BEZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>S</I>)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1S)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]pyrocatechol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
UCTWMZQNUQWSLP-SECBINFHSA-N

>  <PUBCHEM_XLOGP3>
-1.4

>  <PUBCHEM_EXACT_MASS>
183.089543

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
183.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
72.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.089543

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
5  1  6
10  12  8
11  12  8
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
