Mrv1718009231815422D          

 33 36  0  0  0  0            999 V2000
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    0.3496    1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3652   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -0.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3496   -1.7757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0645   -2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7863    0.6968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7786    1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    3.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    2.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11692

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](NC(=O)C1=C(NS(C)(=O)=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1

> <INCHI_KEY>
QYTBBBAHNIWFOD-NRFANRHFSA-N

> <FORMULA>
C26H25N3O3S

> <MOLECULAR_WEIGHT>
459.56

> <EXACT_MASS>
459.161662851

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.06203685297268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methanesulfonamido-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.275002238333332

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.63326637048458

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.360483008700849

> <JCHEM_PKA_STRONGEST_BASIC>
0.434856229612653

> <JCHEM_POLAR_SURFACE_AREA>
88.16

> <JCHEM_REFRACTIVITY>
128.9572

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methanesulfonamido-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11692

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pavinetant

> <SYNONYMS>
Pavinetant

$$$$