00G
  Mrv0541 02241213012D          

 17 19  0  0  0  0            999 V2000
    2.0731    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -0.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -0.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    0.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06828

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB06828

> <DRUG_GROUPS>
experimental

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

$$$$