16071605
  -OEChem-10051722423D

 52 55  0     0  0  0  0  0  0999 V2000
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    1.0812   -3.4977    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7037    2.5550   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    0.8019    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12229

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCCOC1=CC=C2NN=C(C2=C1)S(=O)(=O)C1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)

> <INCHI_KEY>
NXQGEDVQXVTCDA-UHFFFAOYSA-N

> <FORMULA>
C22H23N3O3S

> <MOLECULAR_WEIGHT>
409.5

> <EXACT_MASS>
409.146012787

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.35584746418101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(3-{[3-(naphthalene-1-sulfonyl)-1H-indazol-5-yl]oxy}propyl)amine

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.489289771861758

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.131654454348807

> <JCHEM_PKA_STRONGEST_BASIC>
7.833012583150331

> <JCHEM_POLAR_SURFACE_AREA>
75.28999999999999

> <JCHEM_REFRACTIVITY>
115.71669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerlapirdine

> <JCHEM_VEBER_RULE>
0

$$$$