176874
  -OEChem-12152013043D

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    8.2992   -0.8498   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2083   -0.5078    0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.2719    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -0.5935   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -0.5916    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    0.2686   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    0.2264    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.5673   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043   -0.6336    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343    0.2852   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    0.2322    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5014    0.1169   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1317    0.3749   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    0.9431   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1652   -1.2764    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -1.2143   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16083

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCNC(=O)CCCCCCCC(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)

> <INCHI_KEY>
PAHZPHDAJQIETD-UHFFFAOYSA-N

> <FORMULA>
C13H26N2O4

> <MOLECULAR_WEIGHT>
274.361

> <EXACT_MASS>
274.189257325

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.022453279424991e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.539563375195016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N'-bis(2-hydroxyethyl)nonanediamide

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.7223767623333336

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.5550110983487

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.066401416124386

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0075829230674445

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
72.56439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$