27934
  -OEChem-10051719453D

 31 33  0     0  0  0  0  0  0999 V2000
   -2.7886   -1.1896   -0.8841 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    1.7044   -0.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -1.5290    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -2.1938    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.1515    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -2.2075    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    0.0349   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -2.1410   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -0.8304   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    0.9582    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    1.2804   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    2.2102    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    2.3665    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -0.1114   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -0.3082    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    1.1480   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    0.9599    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -1.7242    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -3.2347    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -2.8273    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -2.6982   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -3.1667   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -1.3605   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    0.8562    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    1.4031   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    3.0691    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673    3.3479    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -0.5036   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -0.8550    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    1.7614   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    1.4256    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  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 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01953

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CC1=CC=NC=C1)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2

> <INCHI_KEY>
UUEYCHLWAOBOHG-UHFFFAOYSA-N

> <FORMULA>
C15H14N2

> <MOLECULAR_WEIGHT>
222.2851

> <EXACT_MASS>
222.115698458

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04483046246756782

> <JCHEM_AVERAGE_POLARIZABILITY>
25.20525010022263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(pyridin-4-yl)ethyl]-1H-indole

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.390698074

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.278549459301434

> <JCHEM_PKA_STRONGEST_BASIC>
5.671492756174717

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
69.32580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$