CRZ
  Mrv0541 02231217132D          

 19 21  0  0  0  0            999 V2000
   -3.4005   -0.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    1.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    1.9153    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  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03851

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCN1C2=CC=CC=C2C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)

> <INCHI_KEY>
HQAKVYGASUTQHH-UHFFFAOYSA-N

> <FORMULA>
C16H15NO2

> <MOLECULAR_WEIGHT>
253.2958

> <EXACT_MASS>
253.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9914520481143632

> <JCHEM_AVERAGE_POLARIZABILITY>
27.880728652360396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(9H-carbazol-9-yl)butanoic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.3182190046666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.935590354697816

> <JCHEM_POLAR_SURFACE_AREA>
42.23

> <JCHEM_REFRACTIVITY>
73.90790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03851

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01028

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbazole Butanoic Acid

$$$$