446965
  -OEChem-10051721023D

 42 44  0     0  0  0  0  0  0999 V2000
    0.3143   -2.2891    1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -0.8510   -0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -0.4417   -1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    1.4922   -1.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -1.5964   -0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -0.1924    3.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -0.2528    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    0.9723    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.3431    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    1.8066   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    0.5333   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -1.4966    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    1.2539    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -1.3370    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    2.9382   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    0.4164   -1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    2.2081   -2.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -0.2189    2.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    2.3643    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -1.4432   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    3.2132    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -0.5583   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -2.6799   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -2.3692   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -1.1289   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    0.6018    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -2.0416    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    3.6476   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    1.0929   -2.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    2.4710   -2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    3.1211   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    1.5921   -3.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.8823   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    2.5673    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -2.2086   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    4.0912    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -0.6223   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -3.5902   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -2.8426   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -3.2144   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -2.2125    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -0.0453   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 25  1  0  0  0  0
  2 42  1  0  0  0  0
  3 25  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
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  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
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 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07441

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=CC=CC=C2C(C#N)(C(=O)NCCC(O)=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)

> <INCHI_KEY>
FRBAOMHMZCGBOJ-UHFFFAOYSA-N

> <FORMULA>
C19H17N3O3

> <MOLECULAR_WEIGHT>
335.3566

> <EXACT_MASS>
335.126991425

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999077799103252

> <JCHEM_AVERAGE_POLARIZABILITY>
34.355501943103434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)formamido]propanoic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.915525645666667

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.325775074182095

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9651213784504935

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6992390877600136

> <JCHEM_POLAR_SURFACE_AREA>
93.42999999999999

> <JCHEM_REFRACTIVITY>
91.93990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$