12555
  -OEChem-10051722023D

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    1.2689   -1.6934    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -2.0686   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    0.0690    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.2229    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7345    0.1245    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    1.2947    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -2.4101   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -3.2194   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -3.5530   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -3.9527   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    1.4586   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892    2.5598   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    2.5487    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    1.0155   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    3.5424   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.0092   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    3.2726   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197    0.8279    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -0.8998    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -0.4523    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    0.6592    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3989   -2.1176    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -3.5400   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB09084

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3

> <INCHI_KEY>
CNBGNNVCVSKAQZ-UHFFFAOYSA-N

> <FORMULA>
C19H23N3O

> <MOLECULAR_WEIGHT>
309.413

> <EXACT_MASS>
309.184112373

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.62041708632231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}dimethylamine

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.659847397

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.256663067303403

> <JCHEM_POLAR_SURFACE_AREA>
30.29

> <JCHEM_REFRACTIVITY>
105.56290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tantum

> <JCHEM_VEBER_RULE>
1

$$$$