DLI
  Mrv0541 02241213342D          

 33 36  0  0  0  0            999 V2000
   -1.7893    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -0.0530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4074   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -3.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.5379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5038    0.7720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -1.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    3.2470    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    2.4220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -2.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -3.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -2.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -0.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -3.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -0.8913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -1.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    0.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  1  0  0  0
  4 15  1  0  0  0  0
  4 32  1  6  0  0  0
  5 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 24  1  0  0  0  0
  9 28  2  0  0  0  0
  9 26  1  0  0  0  0
 10 26  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  6  0  0  0
 15 33  1  1  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07666

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CN(C[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=CC(=NC=N1)C1=CC(=CC=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1

> <INCHI_KEY>
OAWGQHXWGXOUKV-BEFAXECRSA-N

> <FORMULA>
C21H19F3N4O2S

> <MOLECULAR_WEIGHT>
448.461

> <EXACT_MASS>
448.118081177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0353532200269113

> <JCHEM_AVERAGE_POLARIZABILITY>
43.035249379923314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.8180724726666657

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.18814545284568

> <JCHEM_PKA_STRONGEST_BASIC>
9.444477839700507

> <JCHEM_POLAR_SURFACE_AREA>
89.18

> <JCHEM_REFRACTIVITY>
111.9092

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07666

> <DRUG_GROUPS>
experimental

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

$$$$