IAA
  Mrv0541 02241213452D          

 25 28  0  0  0  0            999 V2000
    0.8057   -3.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -2.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -2.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -0.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    2.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    1.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    1.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    0.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.6837    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  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07949

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CO\N=C1/C2=CC=CCC2=N/C/1=C1\C(=O)N=C2CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+

> <INCHI_KEY>
BFQRPTKOSYMPOL-LALPNIDTSA-N

> <FORMULA>
C18H13N3O4

> <MOLECULAR_WEIGHT>
335.3135

> <EXACT_MASS>
335.090605919

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997057478398077

> <JCHEM_AVERAGE_POLARIZABILITY>
34.42856835547377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[(Z,3E)-2'-oxo-3,7-dihydro-2'H,7'H-[2,3'-biindolyliden]-3-ylidene]amino}oxy)acetic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
0.9606430727074751

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.481310282010337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.466946994742269

> <JCHEM_PKA_STRONGEST_BASIC>
1.9726030744485743

> <JCHEM_POLAR_SURFACE_AREA>
100.68

> <JCHEM_REFRACTIVITY>
94.0411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07949

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
({[(3E)-2'-Oxo-2',7'-dihydro-2,3'-biindol-3(7H)-ylidene]amino}oxy)acetic acid

$$$$