1102
  Mrv0541 02231215152D          

 23 24  0  0  1  0            999 V2000
    2.8075   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01102

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1

> <INCHI_KEY>
IIRWWTKISYTTBL-SFHVURJKSA-N

> <FORMULA>
C18H23NO4

> <MOLECULAR_WEIGHT>
317.3795

> <EXACT_MASS>
317.162708229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9870782257939635

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54409065331695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.9953032245022404

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.442234462502894

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.966535321932891

> <JCHEM_PKA_STRONGEST_BASIC>
9.759931277265375

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
89.78080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01102

> <SECONDARY_ACCESSION_NUMBERS>
APRD00802

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Arbutamine

> <SYNONYMS>
Arbutamina; Arbutamine; Arbutaminum

> <SALTS>
Arbutamine hydrochloride

$$$$