Mrv1572003291621122D          

 27 31  0  0  0  0            999 V2000
   -0.2167   -3.6323    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -0.4473   -0.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    1.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -1.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    3.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    0.1858    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   -1.7193    0.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0049    0.1858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2904    0.5982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2427    1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694    1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    0.1858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7193    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  1  1  0  0  0
 12  3  1  6  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  1  0  0  0
 10 11  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 21  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <DATABASE_ID>
DBSALT000116

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].C[N@+]1(CC2CC2)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22-;/m1./s1

> <INCHI_KEY>
IFGIYSGOEZJNBE-NQMNLMSRSA-N

> <FORMULA>
C21H26BrNO4

> <MOLECULAR_WEIGHT>
436.346

> <EXACT_MASS>
435.104521

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.04137133309816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-4-ium bromide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-2.492788006471746

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.413183016463588

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.903289117194666

> <JCHEM_PKA_STRONGEST_BASIC>
-3.938474570650043

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
107.41510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-4-ium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000116

> <NAME>
Methylnaltrexone bromide

> <DRUG_DRUGBANK_ID>
DB06800

> <DRUG_NAME>
Methylnaltrexone

> <CAS_NUMBER>
916055-92-0

> <UNII>
RFO6IL3D3M

$$$$