Mrv1909 10122114562D          

 49 53  0  0  1  0            999 V2000
    0.9558    2.4654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    0.6065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3400   -2.0288    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7612    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.7897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4126    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    3.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    3.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -2.8533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    2.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402   -2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -2.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -3.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -2.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -3.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    3.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    3.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -0.5682    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  2  1  0  0  0  0
  6 18  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  2  0  0  0  0
 12  1  2  0  0  0  0
 13 25  1  0  0  0  0
 14  3  2  0  0  0  0
  5 15  1  6  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 30  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21  6  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  2  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27 29  1  0  0  0  0
  8 28  1  6  0  0  0
 29 36  1  0  0  0  0
 30 38  2  0  0  0  0
 31 34  1  0  0  0  0
 32  4  1  0  0  0  0
 33  4  1  0  0  0  0
 34 27  1  0  0  0  0
 35 23  1  0  0  0  0
 36 22  2  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 31  1  0  0  0  0
 40 31  2  0  0  0  0
 41 16  1  0  0  0  0
 42 16  1  0  0  0  0
 43 33  1  0  0  0  0
 44 32  1  0  0  0  0
 45 43  1  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
  8  5  1  0  0  0  0
 17 10  2  0  0  0  0
 35 29  2  0  0  0  0
 37 30  1  0  0  0  0
 26 13  1  0  0  0  0
 24 13  1  0  0  0  0
M  CHG  2   6   1  49  -1
M  END
> <DATABASE_ID>
DBSALT003196

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].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.ClH/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;1H/q+1;/p-1/t38-,39-;/m1./s1

> <INCHI_KEY>
POMVPJBWDDJCMP-RUKDTIIFSA-M

> <FORMULA>
C40H56ClN3O4S

> <MOLECULAR_WEIGHT>
710.42

> <EXACT_MASS>
709.3680062

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9948306765711976

> <JCHEM_AVERAGE_POLARIZABILITY>
78.8746328589117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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 chloride

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.7026213071949226

> <ALOGPS_LOGS>
-7.40

> <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>
209.0897999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-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>
DBSALT003196

> <NAME>
Maralixibat chloride

> <DRUG_DRUGBANK_ID>
DB16226

> <DRUG_NAME>
Maralixibat

> <CAS_NUMBER>
228113-66-4

> <UNII>
V78M04F0XC

$$$$