524
  Mrv0541 02241213132D          

 36 39  0  0  0  0            999 V2000
    0.2133    3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    2.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    2.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    2.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    3.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    3.8352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -0.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5011   -1.3698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2156   -0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -2.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -0.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -0.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358   -1.6473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8233   -2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -1.5611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    1.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9278    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -0.1323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5011    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -1.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -1.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -0.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    1.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  3  2  0  0  0  0
 26  3  1  1  0  0  0
  3  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  1  0  0  0
 10 14  1  6  0  0  0
 29 10  1  6  0  0  0
 11 15  1  6  0  0  0
 11 32  1  1  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  1  0  0  0
 22 25  1  6  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  6  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 35  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07135

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CC=CC2=NC=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1

> <INCHI_KEY>
ZPWDKZWKUOYOHA-UKSSEWCLSA-N

> <FORMULA>
C22H31FN6O2

> <MOLECULAR_WEIGHT>
430.5189

> <EXACT_MASS>
430.249252471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7086114387888366

> <JCHEM_AVERAGE_POLARIZABILITY>
45.690496139233574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[(1r,4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-5-yl}cyclohexyl]butanamide

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.8084733320000008

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.9410676289798

> <JCHEM_PKA_STRONGEST_BASIC>
7.385863343499127

> <JCHEM_POLAR_SURFACE_AREA>
96.83

> <JCHEM_REFRACTIVITY>
125.94739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07135

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOHEXYL)BUTANAMIDE

$$$$