5287492
  -OEChem-10051720383D

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    1.3606   -0.8310    0.6805 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5548    0.9502   -3.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5200   -1.8966    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -3.0677    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8575   -0.7430    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    0.7703    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -4.3235    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8582    1.6034   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    1.2564    2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    2.9828    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    2.6359    2.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    3.4991    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    1.7182   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -0.1336   -2.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820    0.0868    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04591

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCCCN1)C(F)(F)CNC1=NC=CC2=C1N=C(CC1=CC=CC=C1N1C=NC=N1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1

> <INCHI_KEY>
VYJOAYZRCNHDNG-GOSISDBHSA-N

> <FORMULA>
C22H23F2N7O

> <MOLECULAR_WEIGHT>
439.4611

> <EXACT_MASS>
439.193214803

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5344660171888114

> <JCHEM_AVERAGE_POLARIZABILITY>
44.437720304120866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-[1,3]oxazolo[4,5-c]pyridin-4-amine

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.7725045529999996

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.354412566189444

> <JCHEM_PKA_STRONGEST_BASIC>
7.058462088150426

> <JCHEM_POLAR_SURFACE_AREA>
93.69

> <JCHEM_REFRACTIVITY>
116.9765

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$