17754104
  -OEChem-10051719563D

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    3.3644    0.6344    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0127   -0.0177    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02511

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PZWMZAFFUAWVDN-CQXYXCHQSA-N/SDF?record_type=3d

> <SMILES>
[H][C@](N)(CC1=C(O)C=C(O)C(N\C(COC2=CC=C3C=CC=CC3=C2)=C\C=O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7+/t19-/m0/s1

> <INCHI_KEY>
PZWMZAFFUAWVDN-CQXYXCHQSA-N

> <FORMULA>
C23H22N2O6

> <MOLECULAR_WEIGHT>
422.4306

> <EXACT_MASS>
422.147786446

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012496294758986776

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80597674424189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(2,4-dihydroxy-5-{[(2E)-1-(naphthalen-2-yloxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.1979895955089283

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.769683651169315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6904142627810783

> <JCHEM_PKA_STRONGEST_BASIC>
8.983091543144239

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
117.42720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$