6IP
  Mrv0541 02241213162D          

 18 20  0  0  0  0            999 V2000
    1.1968   -3.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -2.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 18  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 18  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 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07206

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(CCC2=CC=C3C=CNC3=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)

> <INCHI_KEY>
OSHSZKRWKLQZBV-UHFFFAOYSA-N

> <FORMULA>
C15H15N3

> <MOLECULAR_WEIGHT>
237.2997

> <EXACT_MASS>
237.126597495

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7037351679169046

> <JCHEM_AVERAGE_POLARIZABILITY>
27.08717861885909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.0301456116666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.578600332579843

> <JCHEM_PKA_STRONGEST_BASIC>
7.375729153080559

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
73.91590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07206

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE

$$$$