23C
  Mrv0541 02241213042D          

 30 33  0  0  0  0            999 V2000
   -2.1151   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    0.5904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8776    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    1.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    0.5904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    2.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    2.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    1.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899   -0.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 12 30  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06922

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC1=CC=CC2=CC=CC=C12)(N1C(=O)C2=CC=C(C=C2C1=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/t18-/m1/s1

> <INCHI_KEY>
CZNPWASYMRBJCX-GOSISDBHSA-N

> <FORMULA>
C22H15NO6

> <MOLECULAR_WEIGHT>
389.3576

> <EXACT_MASS>
389.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9993493389561094

> <JCHEM_AVERAGE_POLARIZABILITY>
39.03254560575971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.2672326869999995

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7265016696382807

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.072747484662155

> <JCHEM_PKA_STRONGEST_BASIC>
-7.030651917629025

> <JCHEM_POLAR_SURFACE_AREA>
111.98000000000002

> <JCHEM_REFRACTIVITY>
103.11539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06922

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

$$$$