6102686
  -OEChem-10051721003D

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    0.1292   -2.0532   -2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0262   -0.8794    0.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2187    1.3094    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4657    0.6237    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0141   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    0.6148    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    0.7355   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    1.9705   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -0.1174    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    2.0912   -2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396    2.7086   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -0.7483    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -0.7848    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   -0.9732   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.2718    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7864   -0.1512    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8640   -1.2993    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07323

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C\C=C/C1=CC(F)=CC=C1S(=O)(=O)NC1=CC=C2CCCCC2=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-

> <INCHI_KEY>
CTZLIARLNXSXGL-ALCCZGGFSA-N

> <FORMULA>
C22H25FN2O4S

> <MOLECULAR_WEIGHT>
432.508

> <EXACT_MASS>
432.151906193

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1836725089067337

> <JCHEM_AVERAGE_POLARIZABILITY>
45.14178154385218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorobenzenesulfonamido}-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
1.541454885467736

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.708141845661802

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.069864367203401

> <JCHEM_PKA_STRONGEST_BASIC>
8.66968453495342

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
116.7063

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$