24986635
  -OEChem-10061700143D

 51 54  0     0  0  0  0  0  0999 V2000
    0.0491   -3.2764    1.3016 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    2.4789    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    2.3270    0.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    1.4128   -1.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    1.7811   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6320    2.4110   -0.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.6565   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    0.8910    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549    1.0862   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -0.7974   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    2.2640    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289    2.4566   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    1.5487   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.3063    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -1.6076   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -2.6253    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   -2.9266   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -3.4355   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -2.1761    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.4577    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -2.0887   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -1.4044    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    0.4305   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -1.2296   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512   -0.5453    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640    0.1581   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    2.5601    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888    1.4144   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    0.7692    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262    0.1282    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    0.3772   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634    1.0812   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0879    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    2.3126    2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7924    2.6675   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    3.2595   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164   -0.6748    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -1.2633   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    0.7574   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.9671   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -3.5572   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -4.4656   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -2.6843   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -1.4606    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -1.1735   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    0.0385    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488   -0.8070   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    2.4998    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    3.6006    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    2.1741    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640    1.6451   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11645

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DVNQWYLVSNPCJZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1N=CC=C1C1=CC=C(SC2=CC=CC(=C2)C2(CCOCC2)C(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)

> <INCHI_KEY>
DVNQWYLVSNPCJZ-UHFFFAOYSA-N

> <FORMULA>
C22H23N3O2S

> <MOLECULAR_WEIGHT>
393.51

> <EXACT_MASS>
393.151098167

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.665608280110476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-{[4-(1-methyl-1H-pyrazol-5-yl)phenyl]sulfanyl}phenyl)oxane-4-carboxamide

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.2643717480000003

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.930485830209047

> <JCHEM_PKA_STRONGEST_BASIC>
2.4502075696859755

> <JCHEM_POLAR_SURFACE_AREA>
70.14

> <JCHEM_REFRACTIVITY>
124.41379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-{[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl}phenyl)oxane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$