3086401
  -OEChem-10051722023D

 60 62  0     1  0  0  0  0  0999 V2000
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    0.1501   -1.8256   -0.2726 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0215    0.2620   -0.4237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527    1.1970    0.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    0.4607   -0.7335 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3166    1.2449   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -1.1552    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    0.9770   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -0.1726    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -3.2517   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -3.9883    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    1.8683   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -0.3907    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    1.6355    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    0.5069    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -5.4673    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    1.0516    2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    2.6128    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316    1.6029    3.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6247    0.9935   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8516   -1.0083    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -3.7014   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -3.4003    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    0.0626    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -3.5473    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -3.9641   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785   -1.2670    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043    2.3297    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09097

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GDFGTRDCCWFXTG-ZIFCJYIRSA-N/SDF?record_type=3d

> <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

$$$$