Mrv1909 08132004012D          

 14 13  0  0  0  0            999 V2000
   -0.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -1.2151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002970

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCNCC(O)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2.ClH/c1-2-11-7-10(13)8-4-3-5-9(12)6-8;/h3-6,10-13H,2,7H2,1H3;1H

> <INCHI_KEY>
KTNROWWHOBZQGK-UHFFFAOYSA-N

> <FORMULA>
C10H16ClNO2

> <MOLECULAR_WEIGHT>
217.69

> <EXACT_MASS>
217.0869565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.994139204079534

> <JCHEM_AVERAGE_POLARIZABILITY>
20.330155327166683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(ethylamino)-1-hydroxyethyl]phenol hydrochloride

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.23289200996352086

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.239329783146266

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.104647437506527

> <JCHEM_PKA_STRONGEST_BASIC>
9.732244838342494

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
51.998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002970

> <NAME>
Etilefrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB08985

> <DRUG_NAME>
Etilefrine

> <CAS_NUMBER>
943-17-9

> <UNII>
ZBI6Q5FH3S

$$$$