10017976
  -OEChem-10051720593D

 42 45  0     0  0  0  0  0  0999 V2000
    1.0984    2.8968   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    2.3733   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -0.2070   -0.6766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -1.1808   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -0.6329    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -2.5838   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -1.4364    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -3.4576   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -2.7630   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    0.7371    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.9774   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -0.4068   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    2.2322   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    1.8004    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.8177   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    3.2700    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    3.0595    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    2.4931   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -0.9550    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.0538   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -1.3355    1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -1.4344    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852   -1.5752    1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -2.6101   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -3.0024   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -1.6517    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -0.8684    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -4.4132   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -3.6873    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -3.4299    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -2.5684   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    0.4692   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -1.2100   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    1.6518    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    4.2614    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    3.8818    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.7877    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -0.9454   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.4456    2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950   -1.6208   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609   -1.8715    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    3.0670   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 42  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
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 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07283

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C2N(CC3=CC=CC=C3)C3=C(CCCC3)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)

> <INCHI_KEY>
VDOXYKGIKBUISK-UHFFFAOYSA-N

> <FORMULA>
C20H19NO2

> <MOLECULAR_WEIGHT>
305.3704

> <EXACT_MASS>
305.141578857

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996604326071389

> <JCHEM_AVERAGE_POLARIZABILITY>
33.970037043280826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.894087769666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.531073477505321

> <JCHEM_POLAR_SURFACE_AREA>
42.23

> <JCHEM_REFRACTIVITY>
91.42370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$