CRJ
  Mrv0541 02241213312D          

 36 38  0  0  0  0            999 V2000
    3.4933   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -0.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1558   -2.1291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -0.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    0.0017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1811    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    0.1656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.3295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9323   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    0.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -0.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.5627    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    0.7520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    1.4769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    0.2337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 34  1  1  0  0  0
 11  9  1  1  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  2  0  0  0  0
 14 28  2  0  0  0  0
 18 15  1  6  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07587

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CS(=O)(=O)C[C@]1([H])CCC(=O)N1)(N[C@@]([H])(C1=CC=C(F)C=C1)C(F)(F)F)C(=O)NC1(CC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1

> <INCHI_KEY>
JLPXDVXMMYRTKN-ZOBUZTSGSA-N

> <FORMULA>
C20H22F4N4O4S

> <MOLECULAR_WEIGHT>
490.472

> <EXACT_MASS>
490.129788722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00021192983696392327

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56234717571662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-(1-cyanocyclopropyl)-3-{[(2S)-5-oxopyrrolidin-2-yl]methanesulfonyl}-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.1659913746666669

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19088255067533

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.663837809972417

> <JCHEM_PKA_STRONGEST_BASIC>
1.7419844405401848

> <JCHEM_POLAR_SURFACE_AREA>
128.15999999999997

> <JCHEM_REFRACTIVITY>
107.03629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07587

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE

$$$$