1001
  Mrv1652305271900282D          

 17 17  0  0  1  0            999 V2000
    3.5220    1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    2.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003692

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

> <INCHI_KEY>
NDAUXUAQIAJITI-UHFFFAOYSA-N

> <FORMULA>
C13H21NO3

> <MOLECULAR_WEIGHT>
239.3107

> <EXACT_MASS>
239.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.858046828350286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.3444161509994905

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.17970015088174

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.121162873207071

> <JCHEM_PKA_STRONGEST_BASIC>
9.403548944560061

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
67.8709

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salbutamol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4735

> <NAME>
Salbutamol

> <CAS>
18559-94-9

> <SYNONYMS>
AccuNeb; Aerolin; Airomir; Albuterol; albuterol; Asmol; Asthalin; Asthavent; Levalbuterol; ProAir; PROAIRHFA; Proventil; Salamol; Ventilan; Ventolin; Ventoline; VENTOLINHFA; Ventorlin; VoSpire; Xopenex

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Tocolytic Agent; Bronchodilator Agent; Synthetic Compound; Adrenergic beta-2 Receptor Agonist

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