Mrv0541 05041412242D          

 24 26  0  0  0  0            999 V2000
   -1.8414    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    2.4112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    1.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    4.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    4.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01657

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CC1C\C(=N/C2CC2C2=CC=CC=C2)C(O)=CC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15+

> <INCHI_KEY>
QDTWKLJWNHRCPJ-HMMYKYKNSA-N

> <FORMULA>
C18H20N2O4

> <MOLECULAR_WEIGHT>
328.3624

> <EXACT_MASS>
328.142307138

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8102130910501912

> <JCHEM_AVERAGE_POLARIZABILITY>
34.407787762217936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(5E)-4-hydroxy-2-oxo-5-[(2-phenylcyclopropyl)imino]cyclohex-3-en-1-yl]propanoic acid

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-2.0476042141320625

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.293865601754655

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8598715478492804

> <JCHEM_PKA_STRONGEST_BASIC>
9.119815290879906

> <JCHEM_POLAR_SURFACE_AREA>
112.98

> <JCHEM_REFRACTIVITY>
89.24939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01657

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03142

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-amino-3-[4-hydroxy-6-oxo-3-(2-phenyl-cyclopropylimino)-cyclohexa-1,4-dienyl]-propionic acid

$$$$