Mrv1909 12152018172D          

 38 41  0  0  1  0            999 V2000
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    4.5492    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645    2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    1.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7862    0.7084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593   -3.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747   -4.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -4.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008   -5.1953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -5.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078   -5.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -6.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424   -6.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863   -7.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -6.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892   -1.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -2.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -3.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7982   -2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0607   -1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -1.5286    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
  2  4  1  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16262

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)COC1=CC(F)=CC(=C1)C1=CC=C(C(=O)NS(=O)(=O)C2=CC=CC=C2)C(=N1)N1C[C@@H](C)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)/t20-/m0/s1

> <INCHI_KEY>
NHOUNZMCSIHKHJ-FQEVSTJZSA-N

> <FORMULA>
C29H34FN3O4S

> <MOLECULAR_WEIGHT>
539.67

> <EXACT_MASS>
539.225405924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9938685471462214

> <JCHEM_AVERAGE_POLARIZABILITY>
58.17411880156904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(benzenesulfonyl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.212797595768488

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.810489883378306

> <JCHEM_PKA_STRONGEST_BASIC>
5.631174733734225

> <JCHEM_POLAR_SURFACE_AREA>
88.6

> <JCHEM_REFRACTIVITY>
147.29510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16262

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Olacaftor

> <SYNONYMS>
Olacaftor

$$$$