55473
  -OEChem-10051722543D

 55 57  0     0  0  0  0  0  0999 V2000
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    0.2811    2.6240    1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    2.6575    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4214    1.3077   -2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.3768   -2.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -1.0264   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -0.9510    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -3.3995   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.4320    2.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5535   -3.4752   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -2.8509    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12884

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=C(CO)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)

> <INCHI_KEY>
VTLNPNNUIJHJQB-UHFFFAOYSA-N

> <FORMULA>
C19H29N5O2

> <MOLECULAR_WEIGHT>
359.474

> <EXACT_MASS>
359.232125194

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.31155095592193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-methyl-5-[(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)amino]-1H-1,2,4-triazol-3-yl}methanol

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.026130452666668

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.775033400846226

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.451417075574067

> <JCHEM_PKA_STRONGEST_BASIC>
8.743723460368575

> <JCHEM_POLAR_SURFACE_AREA>
75.44

> <JCHEM_REFRACTIVITY>
116.23149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loxtidine

> <JCHEM_VEBER_RULE>
0

$$$$