Mrv0541 08261312292D          

 19 18  0  0  1  0            999 V2000
   -1.5583   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -0.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7333    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7417   -1.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -0.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -1.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 11  2  1  1  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  6  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 11 18  1  6  0  0  0
 14 19  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000169

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@](C)(CN(C)C)[C@@]([H])(CC)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO.ClH/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;/h6-9,11,14,16H,5,10H2,1-4H3;1H/t11-,14+;/m0./s1

> <INCHI_KEY>
ZELFLGGRLLOERW-YECZQDJWSA-N

> <FORMULA>
C14H24ClNO

> <MOLECULAR_WEIGHT>
257.799

> <EXACT_MASS>
257.154642102

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9967421718105077

> <JCHEM_AVERAGE_POLARIZABILITY>
26.346905107243295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol hydrochloride

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.9585336273557528

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27711538224564

> <JCHEM_PKA_STRONGEST_BASIC>
9.604633592123502

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
69.5588

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000169

> <NAME>
Tapentadol hydrochloride

> <DRUG_DRUGBANK_ID>
DB06204

> <DRUG_NAME>
Tapentadol

> <CAS_NUMBER>
175591-09-0

> <UNII>
71204KII53

$$$$