Mrv0541 02231219012D          

 24 26  0  0  1  0            999 V2000
   11.6189   -6.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   -8.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7168   -8.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   -9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313   -9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4515   -7.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8995   -8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0390   -7.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313   -8.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457   -8.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0023  -11.9392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7168  -12.3517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0023  -11.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4313  -11.9392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7168  -10.7017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1457  -12.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7168   -9.8767    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2320   -7.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2878  -12.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7168  -13.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2878  -10.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457  -13.1767    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8603  -11.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313  -11.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
 10  9  1  1  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  6  0  0  0
 12 14  1  0  0  0  0
 12 20  1  1  0  0  0
 13 15  1  0  0  0  0
 13 21  1  1  0  0  0
 14 16  1  6  0  0  0
 14 24  1  0  0  0  0
 15 17  1  1  0  0  0
 15 24  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
M  CHG  2  17   1  22  -1
M  END
> <DATABASE_ID>
DBMET00524

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC[C@H]1C1=C[N+](=CC=C1)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15-/m0/s1

> <INCHI_KEY>
SAWAIULJDYFLPD-SOAFEQHCSA-N

> <FORMULA>
C16H22N2O6

> <MOLECULAR_WEIGHT>
338.3557

> <EXACT_MASS>
338.147786446

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5762833042433424

> <JCHEM_AVERAGE_POLARIZABILITY>
33.41630529471249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-7.085397123882521

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.709538675554944

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5186053643344133

> <JCHEM_PKA_STRONGEST_BASIC>
7.133489584831914

> <JCHEM_POLAR_SURFACE_AREA>
117.17

> <JCHEM_REFRACTIVITY>
94.17699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00524

> <NAME>
Nicotine glucuronide

$$$$