101616
  -OEChem-10051720463D

 52 54  0     1  0  0  0  0  0999 V2000
    3.1231    0.9125   -2.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    0.7716    1.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.3528   -0.3846 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.7963   -1.6665   -0.3519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3113   -1.8922    0.8279 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0766   -3.1755   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -3.4102    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -3.7831    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -1.0605   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.5290    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -1.7362   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.4459   -1.6634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0116   -0.0311    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    1.2457   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    0.4777    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    2.4261   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.7832    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228   -0.2991    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    1.7037   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    3.1647    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.5216    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    2.7124    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6206    0.1764   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    2.1793   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557    1.4155   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -1.2265    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -1.4146    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -3.3498   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -3.6952   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -3.9533    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -3.7462    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -3.4215    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -4.8730    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -1.5500   -2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -1.2980   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -1.8786    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -2.0327    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -2.8179   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -1.2711   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -1.3805   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    0.6563   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    0.4363   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    2.7872   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.1194    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -1.2569    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    2.3054   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    4.0920    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    1.1733    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    3.2882    2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5268   -0.4159   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 42  1  0  0  0  0
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  7 31  1  0  0  0  0
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 25 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05137

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1[C@H](C[C@H](O)C2=CC=CC=C2)CCC[C@@H]1CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1

> <INCHI_KEY>
MXYUKLILVYORSK-HBMCJLEFSA-N

> <FORMULA>
C22H27NO2

> <MOLECULAR_WEIGHT>
337.4553

> <EXACT_MASS>
337.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9833644533859556

> <JCHEM_AVERAGE_POLARIZABILITY>
39.265079612139125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethan-1-one

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.7834027453333317

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.326715422890132

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.42864303836796

> <JCHEM_PKA_STRONGEST_BASIC>
8.771677039534776

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
101.51210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$