55483
  -OEChem-10051722443D

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    5.1468    0.0029   -0.8308 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7205    0.2558    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5787   -0.1422   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9247   -0.1465   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7014    0.0410   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.0481    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7270   -1.3521    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12313

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(O)C=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2

> <INCHI_KEY>
RYBJORHCUPVNMB-UHFFFAOYSA-N

> <FORMULA>
C22H32N2O2

> <MOLECULAR_WEIGHT>
356.5017

> <EXACT_MASS>
356.246378278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9939177746413845

> <JCHEM_AVERAGE_POLARIZABILITY>
43.77462625026217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-({6-[(2-phenylethyl)amino]hexyl}amino)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.9773050466833855

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.926930678089843

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.712907327215207

> <JCHEM_PKA_STRONGEST_BASIC>
10.140823013239853

> <JCHEM_POLAR_SURFACE_AREA>
64.52

> <JCHEM_REFRACTIVITY>
108.82679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$