9817104
  -OEChem-09192212383D

 42 43  0     1  0  0  0  0  0999 V2000
    1.6937    3.0466   -0.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    1.2500    0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -0.0510   -0.3561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    0.3886   -0.1739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    1.8454    1.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -1.4585   -1.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   -0.4612   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -0.1519    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195   -1.9012   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -1.5819    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.0870    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399    1.3106   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    1.7239   -0.1008 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8499    0.7989   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    0.7602    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037   -0.0649    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825   -0.1676    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -0.6991   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006   -0.9404    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -1.5595   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -0.4039   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    0.2090   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.5351    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    0.0968    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470   -2.1678   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419   -2.5859   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -2.2444    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -1.6222    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3861   -1.5339    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -3.1438    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.3834   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    2.0383   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750    1.8136    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    0.8242   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -0.2326   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    3.0206   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171    0.3078    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -0.6341   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    2.4255    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096    2.1411    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028   -1.0584    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043   -2.1744   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16995

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MVLOQULXIYSERZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(CONC(=N)C1=CC=CN=C1)CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)

> <INCHI_KEY>
MVLOQULXIYSERZ-UHFFFAOYSA-N

> <FORMULA>
C14H22N4O2

> <MOLECULAR_WEIGHT>
278.356

> <EXACT_MASS>
278.174275964

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7604251983636994

> <JCHEM_AVERAGE_POLARIZABILITY>
30.142552054565193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-hydroxy-3-(piperidin-1-yl)propoxy]pyridine-3-carboximidamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.354329904

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.028678431077063

> <JCHEM_PKA_STRONGEST_BASIC>
9.21006244743726

> <JCHEM_POLAR_SURFACE_AREA>
81.47

> <JCHEM_REFRACTIVITY>
98.4369

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$