53359
  -OEChem-10051719543D

 38 39  0     0  0  0  0  0  0999 V2000
    2.9947   -1.0587   -2.1267 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -1.5810    0.4167 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    0.3975    1.2058 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    0.0027   -0.9174 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328    2.4028   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    1.9860    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    1.8114    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.5640    0.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -0.3756   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.7979   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.3177   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    0.1444   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    0.9765   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    1.4836   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -2.1499    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -2.6570    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -0.9585   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    1.8989   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.0723    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -0.2536    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -0.1835    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905   -0.4988    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.2911    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    3.0738    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    1.3490   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -2.6425    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -3.3895    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    2.9405   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524   -4.1163    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -0.7307   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -0.4478    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.2528    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.6848    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.4937    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    3.2652    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    4.0318    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    2.4887    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    2.9419    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7 23  2  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02383

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C2=CC=CC(C(=S)N(C)CC(O)=O)=C2C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)

> <INCHI_KEY>
LUBHDINQXIHVLS-UHFFFAOYSA-N

> <FORMULA>
C16H14F3NO3S

> <MOLECULAR_WEIGHT>
357.347

> <EXACT_MASS>
357.064648624

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991117120277585

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1076739020193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-N-methylmethanethioamido}acetic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.3487451069999996

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9489397321430597

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8770573332638465

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
87.89240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$