268
  Mrv0541 02231214332D          

 19 20  0  0  0  0            999 V2000
    6.5951   -1.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -2.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2731

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O/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)

> <INCHI_KEY>
UHSKFQJFRQCDBE-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O

> <MOLECULAR_WEIGHT>
260.3746

> <EXACT_MASS>
260.1888634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.19349866501594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dipropylamino)ethyl]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.0607688583333332

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.550650015545543

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.235697578459842

> <JCHEM_PKA_STRONGEST_BASIC>
10.172217699351425

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
81.4278

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ropinirole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2731

> <NAME>
Ropinirole

> <CAS>
91374-21-9

> <SYNONYMS>
Adartrel; ReQuip; ReQuip CR; ReQuip XL; Ronirol; Ropinirol; Ropinirolum

> <TYPES>
Organic Compound; Amine; Amide; Drug; Central Nervous System Agent; Antiparkinson Agent; Antidyskinetic; Dopamine Agonist; Metabolite; Synthetic Compound

$$$$