20674
  -OEChem-09282016173D

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   -1.0217   -2.4246   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -0.9639   -0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -0.6011   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -1.0936    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    0.7203   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    0.2116    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    0.6689   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -2.2041   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -2.5054    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -0.2568    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -1.4994    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -0.2474    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    1.0471    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -0.1148   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    2.0975    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -0.3725    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.1191   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084   -0.1065   -1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    3.2859    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403   -0.3643    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    2.3076   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   -0.2312   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.3909   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -1.3915   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.4831   -2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -1.2944    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -1.9112    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    1.5379   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    0.9453   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.9928    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588    0.0771    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133    1.6544   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2808   -0.0270   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -2.0851   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -3.0490   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -3.4385    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -2.6954    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -0.0408   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    2.0422    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -0.4762    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    0.2916   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -0.2499    2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3091    4.1307    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -0.4613    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    2.3900   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352   -0.2261   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    4.3165   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15888

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(C(=O)OCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2

> <INCHI_KEY>
RZWPJFMNFATBEG-UHFFFAOYSA-N

> <FORMULA>
C21H25NO3

> <MOLECULAR_WEIGHT>
339.435

> <EXACT_MASS>
339.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9190908614505896

> <JCHEM_AVERAGE_POLARIZABILITY>
37.715848603624046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(piperidin-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.5724517979999995

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.050793340856794

> <JCHEM_PKA_STRONGEST_BASIC>
8.055881173282664

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
98.41229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium octahydrate (2R,3R,4S)-6-(hydrogen phosphonatooxy)-2,3,4-trihydroxy-5-oxohexyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$