Mrv0541 03171311592D          

 28 33  0  0  0  0            999 V2000
   13.8437   -4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2408   -4.2470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0161   -4.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2576   -2.8216    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.2408   -5.6558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6148   -5.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8437   -3.5364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4801   -6.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5855   -4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0161   -3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4299   -4.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0559   -4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0559   -5.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8646   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4299   -3.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7871   -5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0035   -2.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3138   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2719   -2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7578   -4.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4572   -4.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6547   -3.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4615   -6.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3607   -4.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9347   -2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3858   -6.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3426   -2.6673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5782   -6.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4 15  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  9  3  2  0  0  0  0
 10  9  1  0  0  0  0
  1 11  1  1  0  0  0
 12  2  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 21 13  1  0  0  0  0
  2 22  1  1  0  0  0
 23 13  2  0  0  0  0
 24 20  2  0  0  0  0
 25  4  1  0  0  0  0
 26 16  1  0  0  0  0
  6  8  1  0  0  0  0
  7  4  1  0  0  0  0
 21 12  1  0  0  0  0
  7 10  1  0  0  0  0
 24 16  1  0  0  0  0
 18 19  1  0  0  0  0
  7 27  1  6  0  0  0
  5 28  1  1  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB06800

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CC[N+](C)(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO4/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/p+1/t16-,19+,20+,21-,22?/m1/s1

> <INCHI_KEY>
InChIKey=JVLBPIPGETUEET-GAAHOAFPSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11769856367514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
356.186183325

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H26NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,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-7,9,11(18)-trien-4-ium

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-2.492788006471746

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
356.4354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.41180283646332

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.404694332883431

> <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>
7.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylnaltrexone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06800

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methylnaltrexone

> <SYNONYMS>
MNTX

> <BRANDS>
Relistor 

> <SALTS>
Methylnaltrexone Bromide 

$$$$