90467898
  -OEChem-12062316413D

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    1.0440   -2.0437    0.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4507   -3.0744   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -4.1735   -1.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3880   -0.1582   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -0.8293    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0499    1.2007    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    2.2790   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    2.4047   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -0.6743    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.8139   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    0.1428    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    0.9644    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -0.3000    1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405    3.2790   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723    1.9775    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589    2.7711   -1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4488    0.2444    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1564    1.3207    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03746

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(CN2CC[C@H](O)C[C@H]2C2=CC=C(C=C2)C(O)=O)C2=C(NC=C2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O4/c1-14-11-21(29-2)19(18-7-9-24-22(14)18)13-25-10-8-17(26)12-20(25)15-3-5-16(6-4-15)23(27)28/h3-7,9,11,17,20,24,26H,8,10,12-13H2,1-2H3,(H,27,28)/t17-,20-/m0/s1

> <INCHI_KEY>
BDYAWFURHKPDFJ-PXNSSMCTSA-N

> <FORMULA>
C23H26N2O4

> <MOLECULAR_WEIGHT>
394.471

> <EXACT_MASS>
394.189257325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0011663386194334

> <JCHEM_AVERAGE_POLARIZABILITY>
42.84029881823807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

> <JCHEM_LOGP>
0.40230888556913597

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.152339410839451

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6848568839776146

> <JCHEM_PKA_STRONGEST_BASIC>
8.596594582937314

> <JCHEM_POLAR_SURFACE_AREA>
85.78999999999999

> <JCHEM_REFRACTIVITY>
112.45489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$