BC1
  Mrv0541 02241213262D          

 25 27  0  0  0  0            999 V2000
   -3.9985    0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    0.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    1.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -0.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07441

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07441

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID

$$$$