3943211
  -OEChem-10051720563D

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   -1.3599    2.8964    0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1250    0.7893   -1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -0.9503   -0.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -0.3616    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.0389    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -2.4091    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    3.0173    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -2.8670    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    3.3995    1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -1.0175    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139   -0.2901   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3203   -2.7913    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    2.6357    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    1.7578   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -0.9129   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    0.4878   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    1.0929   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -1.7287   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    1.0473   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -1.1595   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092    0.2239   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058   -0.3950   -1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266   -1.4511   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -2.6968    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -2.8654    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    3.3095   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    3.5181    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -3.9333    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6658   -2.0962    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3454    2.8375   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07084

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC=C2OCCOCCOC3=C(OCCOCCOC2=C1)C=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)

> <INCHI_KEY>
YHKGWOJTUMJPNW-UHFFFAOYSA-N

> <FORMULA>
C22H27NO7

> <MOLECULAR_WEIGHT>
417.4523

> <EXACT_MASS>
417.178752223

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.317636314861928e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
45.328216704742545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(22),9,11,13,23,25-hexaen-11-yl}acetamide

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.1165160333333324

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.47865587792885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.63951614535986

> <JCHEM_POLAR_SURFACE_AREA>
84.48000000000002

> <JCHEM_REFRACTIVITY>
110.98080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$