Mrv0541 08261312272D          

 20 20  0  0  0  0            999 V2000
   -1.4871    3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -1.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -2.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    1.4841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -3.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000390

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCN(CCC)CCC1=C2CC(O)=NC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H

> <INCHI_KEY>
XDXHAEQXIBQUEZ-UHFFFAOYSA-N

> <FORMULA>
C16H25ClN2O

> <MOLECULAR_WEIGHT>
296.836

> <EXACT_MASS>
296.165541139

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0068727456331645

> <JCHEM_AVERAGE_POLARIZABILITY>
31.324889064606424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dipropylamino)ethyl]-3H-indol-2-ol hydrochloride

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
1.0569082332885322

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.789655459041715

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.990561298624354

> <JCHEM_PKA_STRONGEST_BASIC>
10.276001052933486

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
82.1829

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000390

> <NAME>
Ropinirole Hydrochloride

> <DRUG_DRUGBANK_ID>
DB00268

> <DRUG_NAME>
Ropinirole

> <CAS_NUMBER>
91374-20-8

> <UNII>
D7ZD41RZI9

$$$$