214350
  -OEChem-09022201513D

 34 36  0     1  0  0  0  0  0999 V2000
   -2.7170    3.8580    0.5513 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -2.2970    0.1481 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.5505   -1.7797 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214    1.7105    0.0516 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871   -0.3882    0.1181 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -1.1896    2.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -1.7439   -1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260   -0.5644    2.3148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -1.0223    0.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4366   -0.6377    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.3854    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -0.0425    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.9446    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -0.5399   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -0.0182    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    0.0912   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -0.4476   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -0.1685   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.2880    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.4794   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    2.2151    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    0.4848   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    1.8108   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -2.0985   -2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -0.4366    3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -0.7344   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    0.1755    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -0.0843   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    1.6226    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292    0.1714   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    2.5221   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -3.0318   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -2.2676   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -1.3308   -3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  2  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 23  2  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16908

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(Cl)C=C1[C@]1(F)C(=O)NC2=C1C=CC(=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1

> <INCHI_KEY>
ULYONBAOIMCNEH-HNNXBMFYSA-N

> <FORMULA>
C16H10ClF4NO2

> <MOLECULAR_WEIGHT>
359.7

> <EXACT_MASS>
359.0336189

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4033056949508075e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
30.14653029610637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.233916835999999

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.556425940090255

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852841531849987

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
81.25100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flindokalner

> <JCHEM_VEBER_RULE>
1

$$$$