7BD
  Mrv0541 02241213182D          

 20 22  0  0  0  0            999 V2000
   -1.5227   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  7  1  0  0  0  0
  8  1  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  7  2  0  0  0  0
 11 18  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  6  2  0  0  0  0
 17  2  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07240

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCON=C1C2=C(C=CC=C2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)

> <INCHI_KEY>
LASWLEUVWJDDBA-UHFFFAOYSA-N

> <FORMULA>
C16H13NO3

> <MOLECULAR_WEIGHT>
267.2793

> <EXACT_MASS>
267.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998368374646234

> <JCHEM_AVERAGE_POLARIZABILITY>
28.734773158072603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(9H-fluoren-9-ylidene)amino]oxy}propanoic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.876014219241602

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.225714177415198

> <JCHEM_PKA_STRONGEST_BASIC>
3.3393545879375894

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
74.79970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid

$$$$