86709174
  -OEChem-07282216213D

 35 36  0     1  0  0  0  0  0999 V2000
    3.7297    0.8699    0.9573 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -0.1627    0.6945 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -2.0534   -0.0014 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -1.2804    1.9441 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    2.0655    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.8068    1.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -0.8378   -0.6969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    2.3088   -0.2251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -0.4723   -1.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8213   -0.5030   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -0.0319   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.7632   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -1.3732   -2.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311   -2.0501   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.0346    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -0.1626    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.2752   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062    0.5212    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    1.1444   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    1.8504   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -0.9049    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    1.7877   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.5451   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.4429   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -1.4160    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -2.4111   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -1.3698   -3.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -1.0232   -2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -2.8287   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -2.8526    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.8416   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.4234    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.4648    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3334    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    2.8668   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 22  3  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16888

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](CS(C)(=O)=O)N1C=CC2=C1C=CC(C#N)=C2C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H13F3N2O2S/c1-9(8-22(2,20)21)19-6-5-11-12(19)4-3-10(7-18)13(11)14(15,16)17/h3-6,9H,8H2,1-2H3/t9-/m1/s1

> <INCHI_KEY>
SKDVMPZQJMZEAC-SECBINFHSA-N

> <FORMULA>
C14H13F3N2O2S

> <MOLECULAR_WEIGHT>
330.33

> <EXACT_MASS>
330.06498333

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.23158131144158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R)-1-methanesulfonylpropan-2-yl]-4-(trifluoromethyl)-1H-indole-5-carbonitrile

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.125896100333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
62.86

> <JCHEM_REFRACTIVITY>
76.22269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tanshinone I

> <JCHEM_VEBER_RULE>
0

$$$$