102436781
  -OEChem-12241702343D

 47 49  0     0  0  0  0  0  0999 V2000
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    2.8874   -1.8317    0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256   -2.4492    0.3706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    3.2866    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    2.6314    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    4.2353    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    1.9234   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    3.6409    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.9285   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    2.6479   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    1.2645   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.3842   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -1.3092    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -0.8844   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -0.8391   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -0.7268    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -1.3898   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766   -1.5144    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -1.1652    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874   -1.8284   -1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -2.7540    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -1.7161    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    3.8651    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    2.5221    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    3.4066    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    1.9471    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    5.0926    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3620    4.4813   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    3.1944    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    2.5551   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    3.0420   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -2.3312    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6508    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746   -0.3093    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -1.4841   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191   -0.7148    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266   -1.1540   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -3.5624   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -3.1173    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01894

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCNC1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24FN3/c20-15-9-7-14(8-10-15)17-13-19(22-12-11-21)23-18-6-4-2-1-3-5-16(17)18/h7-10,13H,1-6,11-12,21H2,(H,22,23)

> <INCHI_KEY>
RIRFMDOHGMJZFZ-UHFFFAOYSA-N

> <FORMULA>
C19H24FN3

> <MOLECULAR_WEIGHT>
313.42

> <EXACT_MASS>
313.195425948

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.77216719524268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]ethane-1,2-diamine

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.031060033666667

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.614917962702345

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
93.97119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]ethane-1,2-diamine

> <JCHEM_VEBER_RULE>
0

$$$$