Mrv1909 11111922072D          

 31 33  0  0  0  0            999 V2000
    1.4289   -2.6813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -1.7457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.3168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
 16  7  1  1  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 27  1  0  0  0  0
 11 30  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07515

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1N[C@@H](N)CCC1CNCCN1C(O)C(NCC(F)(F)C2=CC=CC=N2)=NC=C1Cl

> <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>
MQHPMJMCBRFLML-GGZDVPIDSA-N

> <FORMULA>
C20H30ClF2N7O

> <MOLECULAR_WEIGHT>
457.948

> <EXACT_MASS>
457.216842734

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8935972667541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-({[(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_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.142744730212492

> <JCHEM_PKA_STRONGEST_BASIC>
9.177247112389257

> <JCHEM_POLAR_SURFACE_AREA>
110.83

> <JCHEM_REFRACTIVITY>
124.77090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <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

$$$$