65856
  -OEChem-10051722453D

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   -3.7035    2.5950   -0.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    0.6411   -0.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8396    0.1782   -0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3555    2.1684   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    2.0637    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    0.5463    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.3244   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -1.9113    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -2.0860   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    1.0450   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -3.2984    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -3.4732   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    0.4641    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -4.0793   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    1.9011   -1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    0.7415   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509    2.1784   -1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    1.5986   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    0.0054    2.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -0.5240    3.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    0.1937   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12395

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CNCCO1)[C@@H](OC1=CC=CC=C1OCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
CBQGYUDMJHNJBX-OALUTQOASA-N

> <FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8905660813058115

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17311763600566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(S)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.27581463

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.910514199220149

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$