MA9
  Mrv0541 02241213542D          

 34 37  0  0  0  0            999 V2000
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   -1.6793    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4641   -2.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -5.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -4.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -2.6947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8930   -1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1786   -6.4072    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -5.5822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4641   -1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -3.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1786    1.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9649    3.0803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    3.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    3.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    3.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -2.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -3.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08164

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CN(CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=NC=NC(=C1)C1=CC=CC(=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1

> <INCHI_KEY>
GOBIXGZJSMAOFV-QRWLVFNGSA-N

> <FORMULA>
C22H21F3N4O2S

> <MOLECULAR_WEIGHT>
462.488

> <EXACT_MASS>
462.133731241

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0361648337769116

> <JCHEM_AVERAGE_POLARIZABILITY>
44.835235353871056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.2210844106666663

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.188145466042744

> <JCHEM_PKA_STRONGEST_BASIC>
9.483485564631586

> <JCHEM_POLAR_SURFACE_AREA>
89.18

> <JCHEM_REFRACTIVITY>
116.609

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08164

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE

$$$$