11586735
  -OEChem-10051720583D

 33 35  0     0  0  0  0  0  0999 V2000
    2.3513    1.5419   -1.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    0.1584    0.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    2.4580    1.5571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -2.5126   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -1.6362   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -2.1886    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    0.3427   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -0.0084    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -0.4500   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -2.0120    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -1.2091    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -0.7869    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    1.0218    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    1.9601   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -0.5704   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.7319   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    1.4118    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    1.7477   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.4474   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -3.5620   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -2.3165    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -2.9145    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -0.1490   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -2.9358    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -1.5135    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    2.0408   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    1.0719    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.8871   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -1.3707   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    0.9547   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    2.7667   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    3.1642    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    2.8806    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07206

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$