5289564
  -OEChem-10051721263D

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    7.4119    1.3510    0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5158   -0.6877    1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7766   -1.1380    1.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.1620   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    0.8888    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    0.7950   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621    0.2738    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    0.0909   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941    0.9488    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    0.7420   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1470    0.3346    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8195   -0.3160    1.3110 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7872    1.1156    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720    0.1123    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.0834   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    0.0302   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1391    0.5787   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286   -1.0914    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -1.1349   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    1.2752   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.1615   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    1.2485   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1284   -0.3668    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4303   -0.5689   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    0.1943   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5782    0.7469    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8861    0.7267    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3546    1.2703   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474    1.8184    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1432    1.3271   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0654   -1.1282   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08722

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1

> <INCHI_KEY>
WOJFAPUTPSWFLJ-INIZCTEOSA-N

> <FORMULA>
C21H27ClN2O3

> <MOLECULAR_WEIGHT>
390.904

> <EXACT_MASS>
390.171020447

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011433556371887068

> <JCHEM_AVERAGE_POLARIZABILITY>
44.71130346147231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(7-{2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.167404064000001

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0588997106289613

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
107.4614

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$