61306
  -OEChem-10051719363D

 57 59  0     1  0  0  0  0  0999 V2000
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    4.0773   -0.1340   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703   -0.5203    0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    2.0473    1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    0.2703    0.6036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    0.4402    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    0.3510    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    1.0519   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -0.3931    1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    0.3249   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -0.8958    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726   -0.4037    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    1.4515    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    0.5569   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -1.5043    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -1.5006   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -0.0846   -0.6319 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5858    0.7178   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.7068   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7459   -0.0055   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1871   -0.3538    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -2.7176    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -2.7139   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431   -3.3223   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011    2.5111   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834    2.5391   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2749   -0.1320    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    1.0991   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    2.1011   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   -1.4420    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -0.3899    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    0.8863   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -0.6826   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -1.3056   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -0.7559    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.9372   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    1.4078    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -0.9944   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -1.0482    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.0587   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346    0.7410   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517    1.7515   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    1.5585    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    1.0755   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649   -0.9223   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6610    0.5899   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3482    0.4608    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224   -1.2691    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01464

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1(CCN(CCOCC2CCCO2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3

> <INCHI_KEY>
NNCOZXNZFLUYGG-UHFFFAOYSA-N

> <FORMULA>
C21H31NO4

> <MOLECULAR_WEIGHT>
361.4751

> <EXACT_MASS>
361.225308485

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.906025172178024

> <JCHEM_AVERAGE_POLARIZABILITY>
41.22733508191719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-{2-[(oxolan-2-yl)methoxy]ethyl}-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.8274139159999994

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.984128725172113

> <JCHEM_POLAR_SURFACE_AREA>
48.00000000000001

> <JCHEM_REFRACTIVITY>
101.78190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$