Mrv2304 09082314452D          

 35 37  0  0  0  0            999 V2000
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   -1.9304   -1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    1.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    2.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    3.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    3.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    3.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    3.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    4.2076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472    3.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762    3.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    2.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    0.9168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    0.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    0.3120    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18030

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCCC(O)=O)C=C2S(=O)(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N2O5S2/c1-4-6-14-26(15-7-5-2)19-28(20-11-9-8-10-12-20)21-17-23(34-3)22(33-16-13-25(29)30)18-24(21)35(31,32)27-26/h8-12,17-18,27H,4-7,13-16,19H2,1-3H3,(H,29,30)

> <INCHI_KEY>
XHOVXESPVIUTMC-UHFFFAOYSA-N

> <FORMULA>
C26H36N2O5S2

> <MOLECULAR_WEIGHT>
520.7

> <EXACT_MASS>
520.206564615

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.018294135241377355

> <JCHEM_AVERAGE_POLARIZABILITY>
57.259336176605906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1lambda6,2,5-benzothiadiazepin-8-yl]oxy}propanoic acid

> <JCHEM_LOGP>
6.001042609333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.048581210969273

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.354590284565512

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7188040591016014

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
141.04160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,2,5-benzothiadiazepin-8-yl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18030

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ritivixibat

> <SYNONYMS>
3-([3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1H-1Lambda6,2,5-benzothiadiazepin-8-yl]oxy)propanoic acid

$$$$