25113171
  -OEChem-10051721103D

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    2.7471    0.2486   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -0.6070   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5400    2.8872    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5704    3.9940    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    2.8040   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -3.8724    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1433    0.1720   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4689    3.3669   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07845

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(NC2=NC3=C(C=CN3)C(NC3=CC=CC(F)=C3C(N)=O)=N2)C=CC(CS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)

> <INCHI_KEY>
VGYXXQRDIVRILX-UHFFFAOYSA-N

> <FORMULA>
C22H21FN6O4S

> <MOLECULAR_WEIGHT>
484.503

> <EXACT_MASS>
484.132902085

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0363531045509539

> <JCHEM_AVERAGE_POLARIZABILITY>
47.965042561397354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoro-6-[(2-{[4-(methanesulfonylmethyl)-2-methoxyphenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.4071703473333326

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173671357196177

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.558407470502114

> <JCHEM_PKA_STRONGEST_BASIC>
4.604788431493722

> <JCHEM_POLAR_SURFACE_AREA>
152.09

> <JCHEM_REFRACTIVITY>
125.75589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$