16752640
  -OEChem-10051720533D

 44 47  0     1  0  0  0  0  0999 V2000
    1.3499    1.6070   -1.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -0.0026    2.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    3.5828    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    3.8405    0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   -0.4480   -1.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239   -1.6443    0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    0.9781    0.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    1.5864    0.1694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6779    1.0561   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.3116   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.3052   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    1.0554   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    0.2579    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -0.1770    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -0.4815   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    3.1026    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905   -1.7905   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -1.4163   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    0.0615   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -0.9284    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -0.6983    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    0.6192   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -2.8911   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -2.7036   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1887    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -1.9604    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    0.4319    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -0.8554    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495   -0.9872   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    1.3730    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    1.7590   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    1.0082   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -1.2919   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    0.4576   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -1.3048    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591    1.6463   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473   -3.9064   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -3.5634   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -1.7791    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047   -2.9575    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057    1.2912    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937   -1.0005    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    4.5625    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363   -0.6486   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 43  1  0  0  0  0
  4 16  2  0  0  0  0
  5 29  1  0  0  0  0
  5 44  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 23  1  0  0  0  0
 17 26  2  0  0  0  0
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 19 34  1  0  0  0  0
 20 25  2  0  0  0  0
 20 35  1  0  0  0  0
 21 25  1  0  0  0  0
 21 29  1  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06922

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$