Mrv0541 02231218522D          

 25 27  0  0  0  0            999 V2000
    9.6550  -17.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0839  -18.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5129  -17.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5129  -14.8169    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0839  -15.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2274  -16.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852  -16.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578  -15.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550  -15.6420    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5862  -14.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3694  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3694  -16.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0839  -17.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983  -16.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253  -16.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182  -17.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5129  -15.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057  -16.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259  -15.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550  -14.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259  -14.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404  -14.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  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
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
DBMET00517

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CCC1=O)C1=C[N+](=CC=C1)C1OC(C(O)C(O)C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3

> <INCHI_KEY>
XWZCZWKUGIQPJD-UHFFFAOYSA-N

> <FORMULA>
C16H20N2O7

> <MOLECULAR_WEIGHT>
352.3392

> <EXACT_MASS>
352.127051004

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.9875057558601554e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14479947475117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-5.8264214434717445

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.709527562432939

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.846323248352918

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7407776947294569

> <JCHEM_POLAR_SURFACE_AREA>
134.24

> <JCHEM_REFRACTIVITY>
93.80250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00517

> <NAME>
Cotinine glucuronide

$$$$