4282
  -OEChem-10061700063D

 49 48  0     0  0  0  0  0  0999 V2000
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    1.2746   -0.5129   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762   -0.5030    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9373    0.3637    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409    0.3759   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6237   -0.3534   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2721   -1.1558   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -1.1447    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6922   -1.1258   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -1.1374    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06445

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNCCCNCCCNCCCNCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H32N4/c1-3-14-8-5-10-16-12-7-13-17-11-6-9-15-4-2/h14-17H,3-13H2,1-2H3

> <INCHI_KEY>
UMJJGDUYVQCBMC-UHFFFAOYSA-N

> <FORMULA>
C13H32N4

> <MOLECULAR_WEIGHT>
244.427

> <EXACT_MASS>
244.262697046

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.203019496010896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7,11,15-tetraazaheptadecane

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.3925935903333335

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.751753540117406

> <JCHEM_POLAR_SURFACE_AREA>
48.12

> <JCHEM_REFRACTIVITY>
76.96000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,11,15-tetraazaheptadecane

> <JCHEM_VEBER_RULE>
0

$$$$