Mrv0541 02231216472D          

 22 23  0  0  1  0            999 V2000
    1.3222    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -1.0679    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB03227

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9+,11+/m0/s1

> <INCHI_KEY>
DAYLJWODMCOQEW-WYOJIJJFSA-O

> <FORMULA>
C11H16N2O8P

> <MOLECULAR_WEIGHT>
335.2271

> <EXACT_MASS>
335.06442701

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9202958881668997

> <JCHEM_AVERAGE_POLARIZABILITY>
29.196907021610627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-6.244347915138411

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.2388739460849365

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2136809571556022

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6270478204786503

> <JCHEM_POLAR_SURFACE_AREA>
163.42

> <JCHEM_REFRACTIVITY>
71.70740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03227

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02366

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicotinamide Mononucleotide

> <PRODUCTS>
Alpha9; Ascuoli; Elitehealth; Herodianow; Lovita NMN 12000; Lovita NMN 18000; Lovita NMN 38000; Nmn; Nmn.5s; Nmnpqq; Probase Nutrition; Reus Nr

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