23582846
  -OEChem-04262113313D

 47 50  0     1  0  0  0  0  0999 V2000
   -1.2806   -0.7273    1.5936 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -0.7072    1.4324 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.4358   -1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    2.3365   -1.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258    1.3888   -1.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -3.3117   -0.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -2.5035   -0.7885 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    1.6912    1.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    1.3692   -0.2960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2369    2.7146   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713    0.8176    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    2.6222   -1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    1.3198   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -0.0896   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -1.4721   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -0.2206    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -1.9537   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    0.7561   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984    0.8116    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    0.2427   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -1.1305   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -0.7347    1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -0.2166    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -3.5909   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    1.1516   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -4.9752   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    1.3815    2.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366    2.5945    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.5308    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    3.4832   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319    3.0089   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    1.8636   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    3.5825   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.8291   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7320    1.2089   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -1.5409    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -1.5371    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -3.9844    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -4.9980   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -5.4269    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -5.5894   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    2.3190    2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    0.7103    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.9176    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    2.1479    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    2.7729    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338    3.5466    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 25  2  0  0  0  0
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  8 27  1  0  0  0  0
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 26 40  1  0  0  0  0
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 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16690

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C(=O)C1=CC(O[C@H]2CCOC3=CC(F)=CC(F)=C23)=C2NC(C)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F2N3O3/c1-10-23-14-6-11(20(26)25(2)3)7-17(19(14)24-10)28-15-4-5-27-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3,(H,23,24)/t15-/m0/s1

> <INCHI_KEY>
CLIQCDHNPDMGSL-HNNXBMFYSA-N

> <FORMULA>
C20H19F2N3O3

> <MOLECULAR_WEIGHT>
387.387

> <EXACT_MASS>
387.13944781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0391736371713423

> <JCHEM_AVERAGE_POLARIZABILITY>
38.71408161568476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(4S)-5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-N,N,2-trimethyl-1H-1,3-benzodiazole-5-carboxamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.3232974796666666

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.374283758433345

> <JCHEM_PKA_STRONGEST_BASIC>
6.067296062297767

> <JCHEM_POLAR_SURFACE_AREA>
67.45

> <JCHEM_REFRACTIVITY>
98.81940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(4S)-5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-N,N,2-trimethyl-1H-1,3-benzodiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$