447458
  -OEChem-10051721073D

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    3.7670   -1.5045    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3286   -0.5157   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -1.9000    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    3.2722    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013   -2.7178   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -1.3153   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -1.8921    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    4.0035    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731   -1.8793   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -1.5137   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -2.0905    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711    0.2512   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    2.3142   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    3.1136   -2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -2.0115    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -0.6123    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8221   -1.9841    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2613    0.5547    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07675

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=C(OCCN2C3=C(OC4=C2C=CC=C4)C=CC=C3)C=C1)(OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1

> <INCHI_KEY>
WMUIIGVAWPWQAW-DEOSSOPVSA-N

> <FORMULA>
C25H25NO5

> <MOLECULAR_WEIGHT>
419.4697

> <EXACT_MASS>
419.173272915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994636622253266

> <JCHEM_AVERAGE_POLARIZABILITY>
44.661971900556104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-ethoxy-3-{4-[2-(10H-phenoxazin-10-yl)ethoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.019124122999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7296714118881154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5702234070586862

> <JCHEM_POLAR_SURFACE_AREA>
68.23

> <JCHEM_REFRACTIVITY>
117.07650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$