1064
  Mrv0541 02231215132D          

 15 15  0  0  1  0            999 V2000
    2.8075    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4979

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)NCC(O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3

> <INCHI_KEY>
JWZZKOKVBUJMES-UHFFFAOYSA-N

> <FORMULA>
C11H17NO3

> <MOLECULAR_WEIGHT>
211.2576

> <EXACT_MASS>
211.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.040744198970902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.24020568214781188

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.65298229511258

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.814518857707053

> <JCHEM_PKA_STRONGEST_BASIC>
8.960251879660621

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.39770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoproterenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4979

> <NAME>
Isoprenaline

> <CAS>
7683-59-2

> <SYNONYMS>
(+-)-Isoprenaline; (+-)-Isoproterenol; (±)-isoprenaline; (±)-isoproterenol; 1-(3,4-Dihydroxyphenyl)-2-(isopropylamino)ethanol; 1-(3,4-Dihydroxyphenyl)-2-isopropylaminoethanol; 3,4-Dihydroxy-alpha-[(isopropylamino)methyl]benzyl alcohol; alpha-(Isopropylaminomethyl)protocatechuyl alcohol; Epinephrine Isopropyl Homolog; Isoprenalin; Isoprenalina; Isoprenalinum; Isopropydrin; Isopropyl noradrenaline; Isopropyladrenaline; Isopropylarterenol; Isopropylnoradrenaline; Isopropylnorepinephrine; Isoproterenol; Isoproterenol Chloride; Isuprel; L-Isopropylnoradrenaline; L-Isoproterenol; Medihaler-Iso; N-Isopropyl-beta-dihydroxyphenyl-beta-hydroxyethylamine; N-isopropyl-β-dihydroxyphenyl-β-hydroxyethylamine; N-Isopropylnoradrenaline; N-Isopropylnorepinephrine; Proternol L; Saventrine; α-(isopropylaminomethyl)protocatechuyl alcohol

> <TYPES>
Drug; Sympathomimetic; Cardiotonic Agent; Bronchodilator Agent; Metabolite; Adrenergic beta-Agonist; Synthetic Compound

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