25065981
  -OEChem-05201911223D

 45 47  0     1  0  0  0  0  0999 V2000
    6.6527   -2.4424    1.4696 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    1.2245   -0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1648   -2.3198   -0.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    2.0045    1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -2.0593   -1.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    2.7729    0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3790    1.8956   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    0.1333    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    0.9669    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    0.2432   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    2.0038   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    3.6963    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    1.1837   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    1.9810    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   -0.8070    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -0.5905   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -1.5192   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -1.6274    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.4724   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.0168   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -0.8241    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -1.0315   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    0.2649   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -1.5760    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6052   -3.2469    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   -1.8155    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    3.4389   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.8809    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.7219   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    3.1302    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    4.3758    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    4.3041    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    1.2853   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -0.9081    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -0.5185   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -2.3264    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    2.0262   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -1.2541    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    0.7048   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -2.5878    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4479   -3.8004    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795   -2.7344    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282   -3.9813    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328   -1.7166   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806   -2.5999   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5 26  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
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 11 29  1  0  0  0  0
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 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 20 37  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 39  1  0  0  0  0
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 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15377

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=CC=C(C=C2C=C1)C(C)C(=O)OC1=CC=C(C=C1)C(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)

> <INCHI_KEY>
YCNMAPLPQYQJFC-UHFFFAOYSA-N

> <FORMULA>
C21H19NO3S

> <MOLECULAR_WEIGHT>
365.45

> <EXACT_MASS>
365.10856465

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74672457261157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.5301482580000005

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.44562266416377

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826843425437933

> <JCHEM_POLAR_SURFACE_AREA>
61.55

> <JCHEM_REFRACTIVITY>
106.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$