PZF
  Mrv0541 02241214062D          

 31 34  0  0  0  0            999 V2000
    0.3465   -3.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    1.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5141    2.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    2.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    4.9897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    4.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    2.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    2.5147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    4.1647    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    1.2048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9662    1.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    0.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -0.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -1.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589   -3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -4.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    1.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    1.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  2  0  0  0  0
  2 28  1  0  0  0  0
  2 27  2  0  0  0  0
  3 27  1  0  0  0  0
  3 26  2  0  0  0  0
  4 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4  5  1  1  0  0  0
  4 30  1  6  0  0  0
  5 13  2  0  0  0  0
  5  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 22  2  0  0  0  0
  7 19  1  0  0  0  0
  7 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  6  0  0  0
 17 31  1  1  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08445

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1

> <INCHI_KEY>
IFKWHPAWYJARQJ-DYVFJYSZSA-N

> <FORMULA>
C20H18F3N5O

> <MOLECULAR_WEIGHT>
401.385

> <EXACT_MASS>
401.146344838

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0239213343045137

> <JCHEM_AVERAGE_POLARIZABILITY>
39.0511729657302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.196877767666666

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.44447601819472

> <JCHEM_POLAR_SURFACE_AREA>
77.16000000000001

> <JCHEM_REFRACTIVITY>
102.5254

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08445

> <DRUG_GROUPS>
experimental

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

$$$$