Mrv1652310211600482D          

 42 46  0  0  0  0            999 V2000
   -1.1624    3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -2.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   -3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -4.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -5.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -5.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -4.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -4.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -3.6175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -3.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -2.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -4.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -4.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -3.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   -3.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -4.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -5.6187    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  2  0  0  0  0
 38 41  1  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12548

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C(COCC)=C1)C1=CC=CC=C1S(=O)(=O)NC1=NOC(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)

> <INCHI_KEY>
WRFHGDPIDHPWIQ-UHFFFAOYSA-N

> <FORMULA>
C32H40N4O5S

> <MOLECULAR_WEIGHT>
592.76

> <EXACT_MASS>
592.271941578

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
66.65371532080474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4'-({2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-2'-(ethoxymethyl)-[1,1'-biphenyl]-2-sulfonamide

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
6.056118933999997

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.687915383735999

> <JCHEM_PKA_STRONGEST_BASIC>
3.5231724399615834

> <JCHEM_POLAR_SURFACE_AREA>
114.10000000000001

> <JCHEM_REFRACTIVITY>
164.44820000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-({2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-2'-(ethoxymethyl)-[1,1'-biphenyl]-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12548

> <SECONDARY_ACCESSION_NUMBERS>
DB05206

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sparsentan

> <SYNONYMS>
Sparsentan

> <PRODUCTS>
Filspari

> <INTERNATIONAL_BRANDS>
Filspari

$$$$