Mrv0541 02241217152D          

 23 23  0  0  0  0            999 V2000
   -0.1650   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    3.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073    3.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073    2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525    3.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -2.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    0.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    1.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -3.3823    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 22  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001698

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H

> <INCHI_KEY>
JHGSLSLUFMZUMK-UHFFFAOYSA-N

> <FORMULA>
C18H24ClNO3

> <MOLECULAR_WEIGHT>
337.841

> <EXACT_MASS>
337.144471346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9943474294509143

> <JCHEM_AVERAGE_POLARIZABILITY>
33.628231714134344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-{[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}butyl)phenol hydrochloride

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.2040715040809142

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.500351874503773

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.19444046881136

> <JCHEM_PKA_STRONGEST_BASIC>
9.888725546966935

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
87.61770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001698

> <NAME>
Ractopamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11541

> <DRUG_NAME>
Ractopamine

> <CAS_NUMBER>
90274-24-1

> <UNII>
309G9J93TP

$$$$