68911
  -OEChem-10051720513D

 47 50  0     1  0  0  0  0  0999 V2000
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    0.9186    1.7326   -0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.7616    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    0.6554   -1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -0.2529    0.4973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2816   -1.3948    0.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1087   -0.8231    0.9869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7038   -2.5183   -0.6827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0313    0.7041   -0.7019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6342   -1.9415    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    0.3363    1.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6361   -0.8929   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -3.0513   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    1.5831    0.0408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1257    0.4541    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    1.2661   -0.0194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6759   -3.6899   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -0.1433    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    2.9143   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755    1.5233   -2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -1.8473    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -1.2733    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -2.1039   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    0.1588   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -2.3846    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -1.5574   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    0.9423    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -1.6402   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -0.8251   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -3.8182   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -3.5370    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    0.6982   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.3538    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    2.1512    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -4.0991    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -3.3861   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -4.4980   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -0.6862    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    0.7105    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -0.7999    2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    3.7219   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843    2.8922   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    3.1792    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.0411   -2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    2.4750   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.6966   -2.6653 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
  2 10  1  0  0  0  0
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 21 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06697

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SXYIRMFQILZOAM-HVNFFKDJSA-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](OC)[C@@H]2C)O4

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1

> <INCHI_KEY>
SXYIRMFQILZOAM-HVNFFKDJSA-N

> <FORMULA>
C16H26O5

> <MOLECULAR_WEIGHT>
298.3746

> <EXACT_MASS>
298.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3497810749989584e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
32.12094157842972

> <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-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.481392020333333

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9321047193755323

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
74.66050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$