DK2
  Mrv0541 02241213342D          

 27 29  0  0  0  0            999 V2000
    0.6711   -1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    0.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    1.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    0.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    1.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    0.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7964    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    1.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   -0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    0.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 15 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  1  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07663

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC1=CC=C(O)C=C1)(N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1

> <INCHI_KEY>
QISJEFYTLZTWIQ-CQSZACIVSA-N

> <FORMULA>
C18H13NO7

> <MOLECULAR_WEIGHT>
355.2983

> <EXACT_MASS>
355.069201775

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.002704737137724

> <JCHEM_AVERAGE_POLARIZABILITY>
34.31894784932229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.9741906086666667

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.63134335381951

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7880261969191396

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958332687439247

> <JCHEM_POLAR_SURFACE_AREA>
132.21

> <JCHEM_REFRACTIVITY>
88.64610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07663

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID

$$$$