Mrv0541 02231216302D          

 22 23  0  0  0  0            999 V2000
   -0.9162    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    3.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    4.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    5.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    5.7561    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    6.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    6.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    4.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    3.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    3.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    3.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    4.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    2.4722    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02849

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNC2(CC2)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)

> <INCHI_KEY>
ZMHRUAWWUAOOQN-UHFFFAOYSA-N

> <FORMULA>
C12H17N2O7P

> <MOLECULAR_WEIGHT>
332.2463

> <EXACT_MASS>
332.07733742

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9798901817213514

> <JCHEM_AVERAGE_POLARIZABILITY>
30.0158386950547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-4.522359108393655

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9408496333317289

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9632339667857294

> <JCHEM_PKA_STRONGEST_BASIC>
9.278898141415961

> <JCHEM_POLAR_SURFACE_AREA>
149.21

> <JCHEM_REFRACTIVITY>
74.74589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02849

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00257

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate

$$$$