104778
  -OEChem-04242421542D

 55 55  0     1  0  0  0  0  0999 V2000
    1.6350    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   14.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    9.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    8.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   14.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   12.8521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   12.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   13.3521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   11.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   11.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   11.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   14.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   10.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   10.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    9.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    3.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    3.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    4.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   13.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   12.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   12.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    6.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   11.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   11.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710   13.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   12.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   10.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   15.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   10.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    8.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 45  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 51  1  0  0  0  0
  4 23  1  0  0  0  0
  4 52  1  0  0  0  0
  5 27  1  0  0  0  0
  5 53  1  0  0  0  0
  6 28  1  0  0  0  0
  6 54  1  0  0  0  0
  7 30  1  0  0  0  0
  7 55  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
 12  9  1  1  0  0  0
  9 36  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 22 11  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  2  0  0  0  0
 26 47  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAYCAAADKzBmAQyDoBiAgCIAiDSCAACAAAgIAIYqIGGiIgLJjKCkROAcAEk0BEJmAeY2PGOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N2O4.C9H11NO4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h2-4,12-14H,5,11H2,1H3,(H,15,16);1-2,4,6,11-12H,3,10H2,(H,13,14)/t10-;6-/m00/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IVTMXOXVAHXCHI-YXLMWLKOSA-N

> <PUBCHEM_EXACT_MASS>
423.16416476

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
423.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1CC(C(=O)O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O

> <PUBCHEM_CACTVS_TPSA>
220

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.16416476

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  11  5
15  17  8
15  18  8
17  19  8
18  21  8
19  23  8
21  23  8
24  25  8
24  26  8
25  28  8
26  29  8
28  30  8
29  30  8
12  9  5

$$$$