448769
  -OEChem-10051720233D

 34 36  0     0  0  0  0  0  0999 V2000
   -5.9488    0.0230    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -0.0294   -1.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -0.0134    0.6252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -1.1310    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    1.1324    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556   -0.0398    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -0.6905   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    0.7403   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -0.0577    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -2.4870    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    2.4750    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113   -1.6534   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.7398   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.0779    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -3.4215    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    3.4466    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -3.0132   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    3.0866   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -0.0290   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -0.9184    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    0.8321    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -0.9316   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995    0.8209   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -2.8181    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    2.7684    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770   -1.3506   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    1.4751   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -0.9915    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.7902    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -4.4826    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    4.4985    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -3.7573   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    3.8590   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247    0.0577   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 34  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03851

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$