Mrv1652306231722442D          

 27 32  0  0  1  0            999 V2000
    5.4019    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    3.2261    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    3.4037    2.3495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0650    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925    2.9552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9783    2.8616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6901    3.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    3.7569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2916    3.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3521    3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    3.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5408    2.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9041    1.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    3.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    3.9992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5432    4.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
  4 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 16 26  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  6  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB13555

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[N@@+]12[C@H]3C[C@]45[C@H](O)[C@H]3[C@@H](C[C@H]1[C@@H]4N(C)C1=C5C=CC=C1)[C@H](CC)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17-,18-,19-,20-,21+,22+,23+,25-/m0/s1

> <INCHI_KEY>
UAUHEPXILIZYCU-ALHOSYKFSA-N

> <FORMULA>
C23H33N2O2

> <MOLECULAR_WEIGHT>
369.528

> <EXACT_MASS>
369.253654731

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73946247740026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-14,18-dihydroxy-8-methyl-15-propyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2(7),3,5-trien-15-ium

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
-1.4321984798050795

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.12465919712109

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.014542248887361

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5379501856920098

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
117.752

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-14,18-dihydroxy-8-methyl-15-propyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2(7),3,5-trien-15-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13555

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Prajmaline

> <SYNONYMS>
Prajmalium

$$$$