129269915
  -OEChem-01302311163D

 55 57  0     1  0  0  0  0  0999 V2000
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   -4.3250   -3.0231    1.0499 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0295   -3.8805   -0.0028 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549   -3.8749    0.6958 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2306    3.3222    0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8733    1.3305   -1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    0.2670    2.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -0.7120   -0.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.6731   -0.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2847    0.6306   -0.5324 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    1.4522    0.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607    3.5417    0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701   -1.9685   -0.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9452    0.4916   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    0.6072   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    1.3795   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.0577    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -2.7218    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -2.8407   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    1.5308   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    1.0233    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    1.9352    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    2.7749    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    1.9696   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    1.4621    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    2.4039    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    0.4485    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -0.4354    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561    0.0414   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -1.7583    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108   -0.8048   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -2.6044    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0118   -2.1277   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    1.7298   -2.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8645   -1.7369   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -3.1886   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -3.7276   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -2.2929   -2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    1.5646   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    0.6577    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    2.3362   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    1.4283    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7358    1.5286   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9167   -0.1387   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    2.6158    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    3.3421    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    1.5155   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    3.2167    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    4.5292    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -2.1505    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6074   -0.5065   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545   -2.7878   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789    2.7817   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17472

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C=C(F)C=C1)C(=O)NCC1=CC=C(C=C1)C1=NN([C@@H](C)C(F)(F)F)C(N)=C1C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1

> <INCHI_KEY>
FWZAWAUZXYCBKZ-NSHDSACASA-N

> <FORMULA>
C22H21F4N5O3

> <MOLECULAR_WEIGHT>
479.436

> <EXACT_MASS>
479.158052208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.6178744688059955e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
45.0082737862229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-3-(4-{[(5-fluoro-2-methoxyphenyl)formamido]methyl}phenyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.35067832

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.956120589810205

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.27196520304826

> <JCHEM_PKA_STRONGEST_BASIC>
2.4285527265695532

> <JCHEM_POLAR_SURFACE_AREA>
125.25999999999999

> <JCHEM_REFRACTIVITY>
127.89390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$