Mrv1652312081619462D          

 28 29  0  0  1  0            999 V2000
   -2.5139   -2.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -0.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.9931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3440   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    0.2444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0849   -0.1681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7994    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    2.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    2.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -1.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -0.9931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -1.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -0.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -0.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 15 18  1  0  0  0  0
  6 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001152

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCN1C[C@@H](C[C@H]2CC3=C(O)C=CC=C3C[C@H]12)NS(=O)(=O)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N3O3S.ClH/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24;/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3;1H/t16-,17+,19-;/m0./s1

> <INCHI_KEY>
DVLKVIJLALMCBQ-VENMBWNLSA-N

> <FORMULA>
C20H34ClN3O3S

> <MOLECULAR_WEIGHT>
432.02

> <EXACT_MASS>
431.2009408

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.60611119153817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4aR,10aS)-3-[(diethylsulfamoyl)amino]-1-propyl-1H,2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-6-ol hydrochloride

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.496315316333333

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.920046447381837

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.203215139811013

> <JCHEM_PKA_STRONGEST_BASIC>
8.2202498242168

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
109.6601

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aR,10aS)-3-[(diethylsulfamoyl)amino]-1-propyl-2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-6-ol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001152

> <NAME>
Quinagolide hydrochloride

> <DRUG_DRUGBANK_ID>
DB09097

> <DRUG_NAME>
Quinagolide

> <CAS_NUMBER>
94424-50-7

> <UNII>
33474X943Y

$$$$