5816
  -OEChem-12110711332D

 26 26  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  2  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
    5.6719   -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
    5.6719   -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
    6.5380    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
    6.3110    2.6181    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
  5  1  1  1  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  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_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5816

> <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-[(1R)-1-hydroxy-2-methylamino-ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1R)-1-hydroxy-2-methylaminoethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[(1R)-1-hydroxy-2-methylaminoethyl]benzene-1,2-diol

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
0.5

> <PUBCHEM_EXACT_MASS>
183.089543

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
183.20442

> <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>
10

> <PUBCHEM_SUBSTANCE_ID>
4046

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00788

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.4.3.4
Is a reactant or product of enzyme EC 2.1.1.6
Is a reactant or product of enzyme EC 2.1.1.28

> <PUBCHEM_SUBSTANCE_SYNONYM>
(R)-(-)-Adnephrine
(R)-(-)-Adrenaline
(R)-(-)-Epinephrine
(R)-(-)-Epirenamine
4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol
51-43-4
C00788
L-Adrenaline

> <PUBCHEM_GENERIC_REGISTRY_NAME>
51-43-4

> <PUBCHEM_XREF_EXT_ID>
C00788

> <PUBCHEM_GENBANK_PROTEIN_ID>
1633081
5822225
5822226
5822227
5822228
5822229
5822230
7546627
7546628
17942695
17942696
17942911
17942912
17943296
17943297
23200180
34810417
34810418
34810419
34810420
34810421
34810422
34810423
34810424
34810425
34810426
34810427
34810428
34810429
34810430
34810431
34810432
34810433
34810434
34811344
40889090
40889091
40889092
40889093
47168985
47168986
47168987
47168988
47168989
47168990
47168991
47168992
48425080
48425081
48425082
48425083
61680914
61680915
61680916
61680917
61680918
61680919
75766405
75766406
75766407
75766408
75766411
75766412
88192570
88192571
88192572
88192573
88192574
88192575
88192576
88192577
90108575
90108576
93278689
93278690
93278691
93278692
93278693
93278694
99031913
99031914
99031915
99031916
99031917
99031918
99031919
99031920
99031921
99031922
110591018
110591019
116667220
116667221

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00788

> <PUBCHEM_CID_ASSOCIATIONS>
5816  1

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

$$$$