10430360
  -OEChem-10051722463D

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    4.9085   -0.5116    0.5297 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    0.7838    0.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0771   -4.3864   -0.8124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -3.4088   -0.2957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    0.4795    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    1.5462   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6409   -0.8192    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535    0.2822   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0648   -0.5537    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344    2.4316   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    2.0873    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    3.2211    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -0.5714    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    0.7476    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    1.9658   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    2.0379    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -1.3770    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    4.3330   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -1.1690   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    3.0772   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -2.5653   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.7704    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    4.2606   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -3.3504    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -3.1999   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -4.4704   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    0.1657    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492    1.0947    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    2.2154    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845    2.0716   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451   -1.4947    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639   -1.3298    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792    0.5560   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528   -0.3177   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857   -1.5012    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188   -0.0209    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    3.1144    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    2.9902   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107    1.4287   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795    1.5962    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    1.2142    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -0.5712   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    5.2564   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    3.0496   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -0.7404    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -3.3784    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12432

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CN1CCCCC1)OC1=CC=CC(=C1)C1=NNC2=CC=C(C=C12)C1=NNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)

> <INCHI_KEY>
XDJCLCLBSGGNKS-UHFFFAOYSA-N

> <FORMULA>
C22H24N6O

> <MOLECULAR_WEIGHT>
388.475

> <EXACT_MASS>
388.201159417

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.386690754721975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[2-(piperidin-1-yl)ethoxy]phenyl}-5-(1H-1,2,4-triazol-3-yl)-1H-indazole

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.8124018377064193

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.019050112494085

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.583616392131288

> <JCHEM_PKA_STRONGEST_BASIC>
8.820525137481734

> <JCHEM_POLAR_SURFACE_AREA>
82.72

> <JCHEM_REFRACTIVITY>
125.73420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[2-(piperidin-1-yl)ethoxy]phenyl}-5-(1H-1,2,4-triazol-3-yl)-1H-indazole

> <JCHEM_VEBER_RULE>
0

$$$$