Mrv1572009161514252D          

 29 31  0  0  1  0            999 V2000
   23.3843  -18.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3843  -19.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0988  -20.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8133  -19.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8133  -18.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0988  -18.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5278  -20.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2423  -19.7109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2423  -18.8859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5278  -18.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9568  -20.1234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6712  -19.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6712  -18.8859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.9568  -18.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0988  -17.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9568  -20.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6835  -21.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3943  -20.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2423  -20.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2423  -18.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3881  -18.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3872  -17.6533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.2006  -17.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6193  -18.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6070  -16.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4378  -16.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4382  -18.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3799  -16.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5587  -17.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
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 22 29  2  0  0  0  0
 13 21  1  6  0  0  0
M  END
> <DATABASE_ID>
DB09097

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N3O3S/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/t16-,17+,19-/m1/s1

> <INCHI_KEY>
GDFGTRDCCWFXTG-ZIFCJYIRSA-N

> <FORMULA>
C20H33N3O3S

> <MOLECULAR_WEIGHT>
395.56

> <EXACT_MASS>
395.224263109

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.113058529600224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
10.20321513981101

> <JCHEM_PKA_STRONGEST_BASIC>
8.2202498242168

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
109.66009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinagolide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09097

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Quinagolide

> <SYNONYMS>
(+-)-N,N-Diethyl-N'-((3R*,4aR*,10aS*)-1,2,3,4,4a,5,10,10a-octahydro-6-hydroxy-1-propylbenzo(g)quinolin-3-yl)sulfamide; Quinagolida; Quinagolide; Quinagolidum

> <PRODUCTS>
Norprolac

> <SALTS>
Quinagolide hydrochloride

$$$$