Mrv0541 02231216222D          

 19 18  0  0  0  0            999 V2000
    1.5395   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02676

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(CO)(CO)NCCCNC(CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

> <INCHI_KEY>
HHKZCCWKTZRCCL-UHFFFAOYSA-N

> <FORMULA>
C11H26N2O6

> <MOLECULAR_WEIGHT>
282.3339

> <EXACT_MASS>
282.179086574

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3797244962943624

> <JCHEM_AVERAGE_POLARIZABILITY>
29.955097598259062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propyl)amino]-2-(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-4.670862652333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.272037315893618

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.856270627406888

> <JCHEM_PKA_STRONGEST_BASIC>
8.981746390792154

> <JCHEM_POLAR_SURFACE_AREA>
145.44

> <JCHEM_REFRACTIVITY>
69.1566

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02676

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00612

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol

$$$$