16750106
  -OEChem-10051720533D

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    6.2481   -2.5196   -1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -1.2387   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3012    1.5416    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0163    2.0441    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    1.4470    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2427   -3.9334   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    0.1984   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -3.1198   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7134   -1.6733    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06933

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C1=CN=C2C=CC=C(NC3=CC=CC=N3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)

> <INCHI_KEY>
GJTCKUKIFXWJKG-UHFFFAOYSA-N

> <FORMULA>
C24H24N4O2S

> <MOLECULAR_WEIGHT>
432.538

> <EXACT_MASS>
432.161996722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07473832869623018

> <JCHEM_AVERAGE_POLARIZABILITY>
47.183062548804315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-tert-butyl-4-{5-[(pyridin-2-yl)amino]quinolin-3-yl}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.478503194666668

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.978296501163264

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.139172028700466

> <JCHEM_PKA_STRONGEST_BASIC>
5.816627174263553

> <JCHEM_POLAR_SURFACE_AREA>
83.98

> <JCHEM_REFRACTIVITY>
122.61850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$