Mrv1572004021603472D          

 22 24  0  0  0  0            999 V2000
    2.9678    0.4969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -1.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    0.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.2119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3345    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  6  3  1  1  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05271

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1

> <INCHI_KEY>
KFQYTPMOWPVWEJ-INIZCTEOSA-N

> <FORMULA>
C19H25NOS

> <MOLECULAR_WEIGHT>
315.48

> <EXACT_MASS>
315.165685603

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56146460694189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.3391279604235224

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.030945770102814

> <JCHEM_PKA_STRONGEST_BASIC>
10.973755525312706

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
94.5579

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neupro

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05271

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rotigotine

> <SYNONYMS>
(6S)-6-(propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol; Rotigotina; Rotigotine

> <PRODUCTS>
Leganto; Neupro

> <SALTS>
Rotigotine hydrochloride

$$$$