449193
  -OEChem-10051719393D

 40 42  0     0  0  0  0  0  0999 V2000
    3.2401    2.1770    1.6154 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0084   -1.9308   -1.9125 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565   -1.4432    0.4520 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484   -3.2223   -0.1277 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    1.0995   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -1.1829   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.6478    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -0.0989   -0.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659    0.6100   -0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261    3.1437   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748    3.3407    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    4.4864   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    2.3354   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    0.0289   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -1.1163   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    0.0845   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -1.0051    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -2.2057    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -2.1503    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -0.9470    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268    0.1407   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -1.9880    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    1.1590    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -0.6472   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    1.3525    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -0.3731   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320    3.0557   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7097    3.3584    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    2.9162    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    4.8252    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435    5.2758   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    2.8805   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    2.1655    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    0.9962   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -3.1267    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -3.0148    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.2096   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -2.0539    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    2.1323    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -0.9490   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 37  1  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01656

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)

> <INCHI_KEY>
MNDBXUUTURYVHR-UHFFFAOYSA-N

> <FORMULA>
C17H14Cl2F2N2O3

> <MOLECULAR_WEIGHT>
403.207

> <EXACT_MASS>
402.034954148

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4599311439671083e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
35.90079931639443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.447540533

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.301101039762782

> <JCHEM_PKA_STRONGEST_BASIC>
2.3996714407282904

> <JCHEM_POLAR_SURFACE_AREA>
60.45

> <JCHEM_REFRACTIVITY>
93.92149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$