Mrv1909 12031923202D          

 19 19  0  0  0  0            999 V2000
   -0.3159   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    0.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13625

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)

> <INCHI_KEY>
KEMXXQOFIRIICG-UHFFFAOYSA-N

> <FORMULA>
C13H21N3O3

> <MOLECULAR_WEIGHT>
267.329

> <EXACT_MASS>
267.158291548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.947423850606924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl}urea

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.45225894178977194

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.072621203142218

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.528264359059389

> <JCHEM_PKA_STRONGEST_BASIC>
9.78307410478258

> <JCHEM_POLAR_SURFACE_AREA>
107.60999999999999

> <JCHEM_REFRACTIVITY>
74.59469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13625

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbuterol

> <SYNONYMS>
Carbuterol; Carbuterolum

$$$$