C1D
  Mrv0541 02241213282D          

 35 37  0  0  0  0            999 V2000
   -2.4901    2.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    1.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    1.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    2.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    3.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    0.6963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    0.6963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -0.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -1.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7757   -2.6037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -3.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -1.7787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -3.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -3.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -3.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5112   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -3.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -4.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -3.8412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7967   -3.8412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0612   -1.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401   -4.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -3.8412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -4.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -1.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -2.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -3.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -3.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  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
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  1  0  0  0
 13 32  1  6  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 33  1  6  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 27 25  1  6  0  0  0
 26 29  1  6  0  0  0
 26 31  1  0  0  0  0
 26 34  1  1  0  0  0
 27 31  1  0  0  0  0
 27 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07515

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CC[C@]([H])(CNCCN2C(Cl)=CN=C(NCC(F)(F)C3=NC=CC=C3)[C@@]2([H])O)[C@@]([H])(C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13-,14-,17-,19-/m1/s1

> <INCHI_KEY>
InChIKey=MQHPMJMCBRFLML-BCXHYRKLSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
46.85169905769684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
457.216842734

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30ClF2N7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-[2-({[(2R,3R,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-1,2-dihydropyrazin-2-ol

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.9491090146666664

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
457.948

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.143116553157853

> <JCHEM_PKA_STRONGEST_BASIC>
9.42829990450635

> <JCHEM_POLAR_SURFACE_AREA>
110.83

> <JCHEM_REFRACTIVITY>
124.7709

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[2-({[(2R,3R,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2H-pyrazin-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07515

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL

$$$$