656913
  -OEChem-10051721043D

 49 51  0     0  0  0  0  0  0999 V2000
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    4.8561   -1.7316    0.9625 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    0.1459    1.8962 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7815   -0.8151   -0.0120 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -2.0014    1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -0.1814    1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.2291    1.2046 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1920   -1.4491   -0.5662 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -0.8301    0.1944 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    1.5497    0.5129 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.5021   -1.3359    0.8275 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -0.2236   -1.6713 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -0.3983    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -0.2298   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    0.2315    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -2.0836    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.7999   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -1.4831    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -1.0782    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -0.5615    1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -0.8180   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668   -0.5147   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0249    0.5735    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -0.2455   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3601    2.1427    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0325    0.0922   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827    1.4267   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1707    0.3776    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923    1.8111    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0624    2.6790   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    0.8365   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 28  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
DB07550

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+]1=CC=CC=C1C(F)(F)CNC1=NC=C(Cl)N(CC(=O)NCC2=C(F)C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)

> <INCHI_KEY>
ZIGSBBKEPNQXRG-UHFFFAOYSA-N

> <FORMULA>
C20H17ClF3N5O3

> <MOLECULAR_WEIGHT>
467.829

> <EXACT_MASS>
467.097201757

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1986409196973469e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.398821199003955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[5-chloro-4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
1.1436464536666664

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.002423293033935

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.818248181659285

> <JCHEM_PKA_STRONGEST_BASIC>
2.1306518694598795

> <JCHEM_POLAR_SURFACE_AREA>
100.74000000000001

> <JCHEM_REFRACTIVITY>
119.93169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$