4468930
  -OEChem-10051720183D

 20 19  0     0  0  0  0  0  0999 V2000
    2.2260   -0.9489    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.1958    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    1.7662    0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -0.1982   -0.0520 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8746   -1.1729    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.6159    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    1.2307    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -0.2566   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.1755    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -1.1440    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -1.6402    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.6114    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    1.8799    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    1.2275    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.0214   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -1.2777   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4462   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -0.0725    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   -0.1876    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    2.6644    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB03570

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+](CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1

> <INCHI_KEY>
DRDCQJADRSJFFD-UHFFFAOYSA-N

> <FORMULA>
C4H12NO3

> <MOLECULAR_WEIGHT>
122.143

> <EXACT_MASS>
122.081718255

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999751262270364

> <JCHEM_AVERAGE_POLARIZABILITY>
12.41495984638713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(hydroxymethyl)(methyl)azanium

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-5.712170359805079

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.370299534011798

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.839708085577337

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9724188465540915

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
39.20709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$