6918852
  -OEChem-02082021363D

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    6.0175    0.0692    0.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    1.1746    0.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995   -0.1129   -0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.1379    1.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2180    0.8097    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999    1.8373    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -0.5868    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    1.4268   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108   -0.9613    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -0.2785   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.7198    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.5367   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5464    0.6756    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -0.6285   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585   -0.2140   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184   -0.9730    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000    0.9248   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831   -0.5723    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647    1.3255    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561    0.5769    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -3.3303    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.8163   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.9421    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    2.8238    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.3409    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5991    1.4292   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036    2.1594    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9944    1.7562    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207   -0.6175   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08094

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(F)C(F)=C1C(=O)C1=CN=C(NC2CCN(CC2)S(C)(=O)=O)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)

> <INCHI_KEY>
JRNJNYBQQYBCLE-UHFFFAOYSA-N

> <FORMULA>
C18H21F2N5O4S

> <MOLECULAR_WEIGHT>
441.452

> <EXACT_MASS>
441.128231285

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.49752565443227886

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28895839295639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,3-difluoro-6-methoxybenzoyl)-N2-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.9526561023333338

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.611219644625233

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.544806631734868

> <JCHEM_PKA_STRONGEST_BASIC>
6.012419848123267

> <JCHEM_POLAR_SURFACE_AREA>
127.50999999999999

> <JCHEM_REFRACTIVITY>
108.67079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$