16122580
  -OEChem-10311712533D

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   -2.3404    3.8647   -0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -0.8912    0.7306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -0.2543   -0.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2268    1.1832   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -1.6915    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -0.6668    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -0.7564   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -1.1391    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    2.1494    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -1.7794   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -1.3155   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -0.3798   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -0.2843   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -0.1078    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    0.2682   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    0.3564    1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1959    0.4830   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    0.6510    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4196    0.3859    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    3.5412    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6929    0.1751   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8473   -0.0235    2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1156   -0.4147   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9542    1.5765    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5567    0.1101    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08106

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOC1=CC2=CC=C(C=C2C=C1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1

> <INCHI_KEY>
UAGYXJBYAFGRFR-QGZVFWFLSA-N

> <FORMULA>
C19H23NO7S

> <MOLECULAR_WEIGHT>
409.453

> <EXACT_MASS>
409.119522785

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.976784407580425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(6-butoxynaphthalene-2-sulfonamido)pentanedioic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
2.652254002666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7524280674080734

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9695414513513025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844120082853771

> <JCHEM_POLAR_SURFACE_AREA>
130.0

> <JCHEM_REFRACTIVITY>
101.26849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(6-butoxynaphthalene-2-sulfonamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$