24755470
  -OEChem-10051721143D

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   -3.4595   -2.7061   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715   -0.1252    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0754   -1.1528   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    1.3509   -1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1179    0.4241   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074    1.2863   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    1.5022    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0272    1.9978    1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3090   -1.7302    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.8572    1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -3.9188   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935   -2.7785   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08107

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CCC(O)=O)(NS(=O)(=O)C1=CC2=C(C=C1)C=C(OCCCCC)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1

> <INCHI_KEY>
LIGACKDHLKEZFH-GOSISDBHSA-N

> <FORMULA>
C20H25NO7S

> <MOLECULAR_WEIGHT>
423.48

> <EXACT_MASS>
423.135172849

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0003378372527463

> <JCHEM_AVERAGE_POLARIZABILITY>
44.12325228944495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[6-(pentyloxy)naphthalene-2-sulfonamido]pentanedioic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
3.096822667666667

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7524280513021577

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9695414214901676

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844120896450203

> <JCHEM_POLAR_SURFACE_AREA>
130.0

> <JCHEM_REFRACTIVITY>
105.8695

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$