3000469
  -OEChem-03261823113D

 50 53  0     1  0  0  0  0  0999 V2000
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    0.9316    1.6208   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    1.8019    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.3826   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -0.2745    0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6179   -1.2938    0.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6429   -0.9994    1.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9965   -2.4289   -0.8260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0397    0.7074   -0.5350 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2158   -2.1235    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    0.0420    1.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8033   -0.6346   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -3.1161   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    1.7553   -0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2549    0.7296   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.0109    0.5515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0239   -3.4877   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -0.5931    2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    3.1603   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    1.2869   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    0.5563   -2.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -1.7632    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -1.4743    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -1.9940   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.1681   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -2.6737    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.7254   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.6490    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -1.3089   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.5245   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -3.8911   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -3.6229    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278    1.0885   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399    0.6136    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    1.8199    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -3.9051   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -3.0717   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -4.3129   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    0.1803    2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -1.2761    3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.1510    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    3.8939   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4016    3.4526    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    1.6608   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    2.1355   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165    1.2210   -3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206    0.1650   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -0.3022   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13851

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OCC)[C@@H]2C)O4

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1

> <INCHI_KEY>
NLYNIRQVMRLPIQ-XQLAAWPRSA-N

> <FORMULA>
C17H28O5

> <MOLECULAR_WEIGHT>
312.406

> <EXACT_MASS>
312.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.080739902382575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.838199974999999

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9405982529543935

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
79.4091

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane

> <JCHEM_VEBER_RULE>
0

$$$$