Mrv0541 02231218072D          

 22 24  0  0  1  0            999 V2000
    2.8695   -0.8820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707   -2.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277   -0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05271

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN(CCC1=CC=CS1)C1CCC2=C(C1)C=CC=C2O

> <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

> <INCHI_KEY>
InChIKey=KFQYTPMOWPVWEJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.168495181997045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.165685117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25NOS

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.339127959580304

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
315.473

> <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>
94.55790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rotigotine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05271

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rotigotine

> <BRANDS>
Neupro

> <SALTS>
Rotigotine hydrochloride

$$$$