Mrv1909 07102021182D          

 41 42  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    3.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  4  0  0  0
  4  2  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  4  1  0  0  0  0
  5 10  1  0  0  0  0
 10  9  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
  8 14  1  0  0  0  0
 15  3  2  0  0  0  0
  5 15  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
 13 23  1  0  0  0  0
  4 27  1  0  0  0  0
 13 27  1  0  0  0  0
 10 28  1  0  0  0  0
 14 28  1  0  0  0  0
 11 29  1  0  0  0  0
 14 29  1  0  0  0  0
  9 30  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  2  0  0  0  0
 31 26  2  0  0  0  0
 31 30  1  0  0  0  0
  4 32  1  6  0  0  0
  5 33  1  1  0  0  0
  6 34  1  6  0  0  0
  7 35  1  1  0  0  0
  8 36  1  1  0  0  0
  9 37  1  6  0  0  0
 10 38  1  6  0  0  0
 11 39  1  1  0  0  0
 13 40  1  6  0  0  0
 14 41  1  6  0  0  0
M  CHG  2  17  -1  22  -1
M  END
> <DATABASE_ID>
BMOL0000016

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)O[C@@]([H])(CO)[C@@]([H])(OS(O)(=O)=O)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/p-2/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m0/s1

> <INCHI_KEY>
AVJBPWGFOQAPRH-MBBGKEAVSA-L

> <FORMULA>
C14H21NO15S

> <MOLECULAR_WEIGHT>
475.38

> <EXACT_MASS>
475.064287314

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9801281871018137

> <JCHEM_AVERAGE_POLARIZABILITY>
40.693119401180894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{[(2S,3S,4S,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.594235825518573

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8923994210443253

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9229670977466973

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865015599967816

> <JCHEM_POLAR_SURFACE_AREA>
267.99

> <JCHEM_REFRACTIVITY>
111.2063

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergosterol

> <JCHEM_VEBER_RULE>
0

$$$$