Mrv1652310211602442D          

 28 30  0  0  0  0            999 V2000
   -2.9646    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   10.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   12.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    4.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   12.1902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   13.0152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
  6 27  1  0  0  0  0
  5 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12853

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(N)=C(Cl)C=C1C(=O)NCC1CCN(CCCN2C=CN=N2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)

> <INCHI_KEY>
AULLTYAISZREAX-UHFFFAOYSA-N

> <FORMULA>
C19H27ClN6O2

> <MOLECULAR_WEIGHT>
406.92

> <EXACT_MASS>
406.1884018

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.524100263308824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-2-methoxy-N-({1-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-4-yl}methyl)benzamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.0610813363333333

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.77770709054011

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.504561901288014

> <JCHEM_PKA_STRONGEST_BASIC>
9.224615108323771

> <JCHEM_POLAR_SURFACE_AREA>
98.3

> <JCHEM_REFRACTIVITY>
122.48539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-chloro-2-methoxy-N-({1-[3-(1,2,3-triazol-1-yl)propyl]piperidin-4-yl}methyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12853

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DA-6886

$$$$