Mrv1652306031606202D          

 27 29  0  0  0  0            999 V2000
    4.5079   -7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
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 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
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 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24 20  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  2  0  0  0  0
 27 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042863

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCN1CC(CC2CC3=C(CC12)C=CC=C3O)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

> <INCHI_KEY>
GDFGTRDCCWFXTG-UHFFFAOYSA-N

> <FORMULA>
C20H33N3O3S

> <MOLECULAR_WEIGHT>
395.56

> <EXACT_MASS>
395.224263109

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.98209781933583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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

> <NAME>
quinagolide

> <CAS>
87056-78-8

$$$$