Mrv1572004221604042D          

 30 32  0  0  1  0            999 V2000
    1.4385   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    1.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    0.3270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4194   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.3270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2040    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.4980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4194    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7241   -0.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    1.5645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -0.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -1.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  1  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
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 22 12  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  2  0  0  0  0
 27 26  2  0  0  0  0
 13 28  1  6  0  0  0
 16 29  1  6  0  0  0
 18 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002445

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@]1(CSC)CN(CCC)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1

> <INCHI_KEY>
UWCVGPLTGZWHGS-ZORIOUSZSA-N

> <FORMULA>
C20H30N2O3S2

> <MOLECULAR_WEIGHT>
410.59

> <EXACT_MASS>
410.169785182

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.41240281279565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene; methanesulfonic acid

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.225289858

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.350344088893937

> <JCHEM_PKA_STRONGEST_BASIC>
9.486434456169022

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
97.01669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonic acid; pergolide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002445

> <NAME>
Pergolide mesylate

> <DRUG_DRUGBANK_ID>
DB01186

> <DRUG_NAME>
Pergolide

> <CAS_NUMBER>
66104-23-2

> <UNII>
55B9HQY616

$$$$