Mrv0541 09031316012D          

 31 33  0  0  0  0            999 V2000
    4.3974   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448    9.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    9.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448    8.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    9.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8580   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0014    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1435   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 21 23  1  1  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  1  0  0  0  0
 22 24  1  0  0  0  0
 17 25  1  1  0  0  0
 18 26  1  6  0  0  0
 19 27  1  6  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
M  CHG  1  24   1
M  END
> <DATABASE_ID>
DBMET00087

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(CCOC(C1=CC=CC=C1)C1=CC=CC=C1)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3/p+1/t17-,18-,19+,21-,22?/m0/s1

> <INCHI_KEY>
OAIGZXXQYIJBLR-VAUIJEFBSA-O

> <FORMULA>
C23H30NO7

> <MOLECULAR_WEIGHT>
432.4868

> <EXACT_MASS>
432.202227319

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00015892261238792393

> <JCHEM_AVERAGE_POLARIZABILITY>
45.03500088704965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6S)-6-carboxy-N-[2-(diphenylmethoxy)ethyl]-3,4,5-trihydroxy-N,N-dimethyloxan-2-aminium

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
-2.604116965805079

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.406720407991344

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2987850202291757

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7393541611467467

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
123.3701

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00087

> <NAME>
Diphenhydramine N-glucuronide

$$$$