34359
  -OEChem-04262416542D

 30 30  0     1  0  0  0  0  0999 V2000
    3.6350    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    0.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    0.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  1  0  0  0
  5 22  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAYCAAADIyBmAAyDoBiAgCIAiDSCAACAAAgIAIYqAGGiIgLJjKCkROAcAEk0BEJmAeY2PGOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-[3,4-bis(oxidanyl)phenyl]-2-diazanyl-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TZFNLOMSOLWIDK-JTQLQIEISA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
226.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
226.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN

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

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.09535693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
12  14  8
13  15  8
14  16  8
15  16  8
7  5  5
9  12  8
9  13  8

$$$$