44129621
  -OEChem-10051720513D

 31 33  0     0  0  0  0  0  0999 V2000
    0.7066    0.9018    1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    0.4466   -0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -1.1146   -0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    1.8136    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    0.5093   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    1.8609    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.7924    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    0.3477    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.0895    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -1.5459    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -0.9497    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    0.9560   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -0.0724   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -0.4658    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -0.0643   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -1.3357   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -1.5845    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    2.5050   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    2.0309    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    1.6564   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    2.8609    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    2.1117   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.5561    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -1.5134    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776    1.9198   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715   -1.9988   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.4951   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016   -0.2488    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554   -0.1363   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.0038   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -2.4811    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  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  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06828

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CN1C=CC=C1)OC1=CC2=C(NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O/c1-2-8-16(7-1)9-10-17-13-3-4-14-12(11-13)5-6-15-14/h1-8,11,15H,9-10H2

> <INCHI_KEY>
NSZDJRLPCLOQAM-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O

> <MOLECULAR_WEIGHT>
226.2738

> <EXACT_MASS>
226.11061308

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7414335895993293e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
24.88399804266108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.0196175943333334

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.75561507640941

> <JCHEM_PKA_STRONGEST_BASIC>
-4.853806849681198

> <JCHEM_POLAR_SURFACE_AREA>
29.95

> <JCHEM_REFRACTIVITY>
67.3522

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$