447137
  -OEChem-12161918373D

 50 50  0     1  0  0  0  0  0999 V2000
    2.9186   -0.5608    0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    2.9543   -0.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    2.1938    1.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    0.4092   -1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818   -0.8652    1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -2.5873   -2.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    2.3997   -0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    1.9030    1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -1.7928    0.0467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    0.3300   -0.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    1.7390   -0.9518 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1591    1.8079    0.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0418    0.5678   -0.6116 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8567    0.4440    0.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8454   -0.7263   -0.4469 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0039    0.4280    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -2.6369   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -3.6703   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -3.0385    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.2149    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -1.6206    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412   -0.7685    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    1.5759    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    3.7293   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    1.6343   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    2.5865   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    0.7918    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    0.1615   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -1.0486   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    1.1615    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510    0.6223    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -1.9279    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    3.0878    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    2.4796    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    0.1932   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -4.2917    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -4.3246   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -3.8428    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -2.4089    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.4130   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007   -2.8491   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126   -0.8502    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -2.4267    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -1.0109    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -0.3768    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782   -1.3651   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203    0.1862   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378    3.7019    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    4.2399    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    4.2747   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02474

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(CCCCCC(=O)N([H])[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1

> <INCHI_KEY>
YTYAKGJMNHDUDF-UUWLPUTASA-N

> <FORMULA>
C14H26N2O8

> <MOLECULAR_WEIGHT>
350.3648

> <EXACT_MASS>
350.168915818

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.75698693301518e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84777739459706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-(5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}pentyl)carbamate

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-2.291755244000001

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.495599280265164

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.479598268472095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4069912583907653

> <JCHEM_POLAR_SURFACE_AREA>
157.58

> <JCHEM_REFRACTIVITY>
80.10820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

$$$$