6324617
  -OEChem-10051720513D

 54 59  0     1  0  0  0  0  0999 V2000
   -0.3340    0.5666   -1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    2.7022    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -1.7557   -1.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199   -0.5488    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    2.0134   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -0.7188    2.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649   -2.1150    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    3.3604   -1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -3.7018   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -1.5646    0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    0.3309    0.6228 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2720   -0.3384   -0.1860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7079    1.0440   -0.4406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7639    1.4681    1.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4430    0.6756   -0.0730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1934    0.8127   -0.0935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8746   -0.5267    1.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6892   -0.4289   -1.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1659    0.2852    1.3309 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2675    1.2504    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -1.7902    0.0929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2915    2.4904   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    0.1514   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.3000   -0.8464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6127   -2.5516   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172   -0.8738    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    1.2820   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510   -0.9949    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -0.3743   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    0.1501   -2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    1.5427    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    1.4898   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -1.5120    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -0.2865   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202    1.0715    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    0.5785    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    2.1983    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -2.1696   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -1.1088   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    1.8330    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -1.1839    3.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    2.1620   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8850    0.9620   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    1.5943    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2182   -1.9933    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -0.9995    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -0.8702    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -1.2387   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331   -0.6815   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    0.4141   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    0.6733   -2.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614   -0.7145   -2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520    0.8115   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -2.2766    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  5 40  1  0  0  0  0
  6 17  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  1  0  0  0  0
  7 54  1  0  0  0  0
  8 22  2  0  0  0  0
  9 25  2  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 24 39  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06744

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1

> <INCHI_KEY>
SQOJOAFXDQDRGF-MMQTXUMRSA-N

> <FORMULA>
C20H24O10

> <MOLECULAR_WEIGHT>
424.3986

> <EXACT_MASS>
424.136946988

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8535880219066374e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09079494209827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.5822125509999996

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.305421669722518

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.709940887105377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.496824704504711

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
91.38199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$