3081185
  -OEChem-10051722513D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.3977    1.7486   -1.1231 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -0.4996   -0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -0.6601    0.2475 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.9092    2.1142   -0.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    0.0956    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    0.0521   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -1.9094    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -0.5894   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -0.9167   -1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -2.9532    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    0.2753    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.6633    1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    0.6014    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -0.8599   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    1.2021    2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -4.2877    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    1.1727    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    1.4575   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    0.0049    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    2.3379   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    0.9505    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -1.7529    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -2.3130    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -1.4058   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -3.1266   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -2.6005   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    0.6890    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    0.5863   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.0747   -3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -1.4973   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -1.3684   -3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    1.6507    3.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -4.1711    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -5.0069    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -4.7058    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    1.5980    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -0.8915    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    3.2769   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061    0.7912    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12714

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN(N1C=C(C)C2=CC=CC=C12)C1=CC=NC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3

> <INCHI_KEY>
BTDHTARYCBHHPJ-UHFFFAOYSA-N

> <FORMULA>
C17H18FN3

> <MOLECULAR_WEIGHT>
283.35

> <EXACT_MASS>
283.148475755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.517646596459514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-fluoropyridin-4-yl)-3-methyl-N-propyl-1H-indol-1-amine

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.8697849750000004

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.489234224788858

> <JCHEM_POLAR_SURFACE_AREA>
21.060000000000002

> <JCHEM_REFRACTIVITY>
94.41440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nerispirdine

> <JCHEM_VEBER_RULE>
1

$$$$