Mrv0541 02231217282D          

 17 18  0  0  1  0            999 V2000
    4.5621    1.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    2.0868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1690    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    2.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    3.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    3.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  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
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04152

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=CCCCC2=C1C(=O)NO2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1

> <INCHI_KEY>
HJEPOXZLPHUVFE-ZETCQYMHSA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.2399

> <EXACT_MASS>
238.095356946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.43209888782220074

> <JCHEM_AVERAGE_POLARIZABILITY>
23.33075306682192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{3-oxo-2H,3H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-2.6067941594887483

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.124592698038473

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0544992317896846

> <JCHEM_PKA_STRONGEST_BASIC>
9.476605104470625

> <JCHEM_POLAR_SURFACE_AREA>
101.65

> <JCHEM_REFRACTIVITY>
60.59260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04152

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01825

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-(3-Hydroxy-7,8-Dihydro-6h-Cyclohepta[D]-4-Isoxazolyl)Propionic Acid

$$$$