Mrv1909 10122114572D          

 48 53  0  0  1  0            999 V2000
    0.9545    2.4613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9497   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -2.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -3.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -2.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   -2.0242    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3361   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650   -2.8494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455   -2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672   -2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -3.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    0.7880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1216    1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    0.7086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    3.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    3.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 14 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 11  2  0  0  0  0
 26  8  2  0  0  0  0
 26 27  1  0  0  0  0
 27  5  2  0  0  0  0
 28  4  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  1  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 29  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 28 39  1  6  0  0  0
 40  3  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 45 41  2  0  0  0  0
 45 46  1  0  0  0  0
 46  2  2  0  0  0  0
 47  1  2  0  0  0  0
 48  1  2  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
DB16226

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1(CCCC)CS(=O)(=O)C2=CC=C(C=C2[C@H]([C@H]1O)C1=CC=C(OCC2=CC=C(C[N+]34CCN(CC3)CC4)C=C2)C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1/t38-,39-/m1/s1

> <INCHI_KEY>
STPKWKPURVSAJF-LJEWAXOPSA-N

> <FORMULA>
C40H56N3O4S

> <MOLECULAR_WEIGHT>
674.96

> <EXACT_MASS>
674.398604889

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0454341690191826

> <JCHEM_AVERAGE_POLARIZABILITY>
78.82996469696066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[4-({4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1lambda6-benzothiepin-5-yl]phenoxy}methyl)phenyl]methyl}-1,4-diazabicyclo[2.2.2]octan-1-ium

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
2.7026213071949226

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.77817785530285

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.148268691774655

> <JCHEM_PKA_STRONGEST_BASIC>
5.677562322839754

> <JCHEM_POLAR_SURFACE_AREA>
70.08000000000001

> <JCHEM_REFRACTIVITY>
209.0898

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4-{4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenoxymethyl}phenyl)methyl]-1,4-diazabicyclo[2.2.2]octan-1-ium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16226

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Maralixibat

> <SYNONYMS>
Lopixibat; Lopixibat cation; Maralixibat; Maralixibat cation

> <PRODUCTS>
Livmarli

> <INTERNATIONAL_BRANDS>
Livmarli

> <SALTS>
Maralixibat chloride

$$$$