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>
148608

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000051434

> <PUBCHEM_SUBSTANCE_SYNONYM>
(-)-(R)-Epinephrine
(-)-3,4-Dihydroxy-alpha-((methylamino)methyl)benzyl alcohol
(R)-Adrenaline
(R)-Epinephrine
1,2-Benzenediol, 4-((1R)-1-hydroxy-2-(methylamino)ethyl)-
1,2-Benzenediol, 4-(1-hydroxy-2-(methylamino)ethyl)-
1,2-Benzenediol, 4-(1-hydroxy-2-(methylamino)ethyl)-, (R)-
1,2-Benzenediol, 4-(1-hydroxy-2-(methylamino)ethyl)-, (theta)-
1-1-(3,4-Dihydroxyphenyl)-2-methylaminoethanol
1-Adrenalin
1-Epinephrine
4-(1-Hydroxy-2-(methylamino)ethyl)-1,2-benzenediol
51-43-4
51028-73-0
AI3-19015
Adnephrine
Adrenal
Adrenalin
Adrenalin in Oil
Adrenalin-Medihaler
Adrenalina [DCIT]
Adrenaline
Adrenalinum
Adrenamine
Adrenapax
Adrenasol
Adrenine
Adrenodis
Adrenohorma
Adrenosan
Adrenutol
Adrin
Antiasthmatique
Asmatane Mist
Asthma meter mist
Asthma-nefrin
Astmahalin
Astminhal
Balmadren
Benzyl alcohol, 3,4-dihydroxy-alpha-((methylamino)methyl)-, (-)-
Bernarenin
Biorenine
Bosmin
Brevirenin
Bronkaid
Bronkaid Mist
CCRIS 4812
Chelafrin
Citanest Forte
Corisol
Drenamist
Dylephrin
Dyspne-inhal
EINECS 200-098-7
EPINEPHRINE
Epifrin
Epinefrin [Czech]
Epinefrina
Epinefrina [INN-Spanish]
Epinephran
Epinephrine [USAN:INN:JAN]
Epinephrinum [INN-Latin]
Epipen
Epirenan
Esphygmogenina
Exadrin
Glaucon
Glaucosan
Glycirenan
HSDB 4289
Haemostasin
Haemostatin
Hektalin
Hemisine
Hemostasin
Hemostatin
Hypernephrin
Hyporenin
Intranefrin
Isoptoepinal
Kidoline
Levoepinephrine
Levorenin
Levorenine
Lyophrin
Methylaminoethanolcatechol
Methylarterenol
Mucidrina
Myosthenine
Mytrate
NSC 62786
Nephridine
Nieraline
Paranephrin
Primatene Mist
R-(-)-Epinephrine
RCRA waste no. P042
RCRA waste number P042
Renaglandin
Renaleptine
Renalina
Renoform
Renostypticin
Scurenaline
Simplene
Sindrenina
Soladren
Sphygmogenin
Stryptirenal
Styptirenal
Supracapsulin
Supradin
Supranefran
Supranephrane
Supranephrine
Supranol
Suprarenaline
Suprel
Sus-Phrine
Sympathin I
Takamina
Takamine
Tokamina
Tonogen
Twinject
Vaponefrin
Vasoconstrictine
Vasodrine
Vasotonin
l-1-(3,4-Dihydroxyphenyl)-2-methylaminoethanol
l-Adrenaline
l-Epinephrine
l-Epinephrine (synthetic)
l-Epirenamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
51-43-4
51028-73-0

> <PUBCHEM_XREF_EXT_ID>
000051434

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000051434

> <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

$$$$