9800777
  -OEChem-05101913393D

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    4.6858   -1.8862   -0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    1.9761   -0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478    1.6705    0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1517    0.3062    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211   -0.2211   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993    2.7395   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    1.1146   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    0.2290    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -1.1586   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090   -0.2582    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    1.5403   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -1.1958   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -1.6461   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    0.4626   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923   -0.8158    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    1.5503   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015   -1.0062    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627    1.3598    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5368    0.0816    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -2.6143    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -3.1992    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    1.3573   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3437    3.6466   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    2.5405   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4739    0.0657   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    1.1454   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    0.9614    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -1.5152   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    2.5631   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    1.5097    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237   -2.3760   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5837    2.6053    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6083    1.5989   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756   -2.3232   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    2.5506   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102   -1.9972    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02491

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(O)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O5S/c1-3-25-17-6-4-5-7-18(17)26-11-10-21-14(2)12-15-8-9-16(22)19(13-15)27(20,23)24/h4-9,13-14,21-22H,3,10-12H2,1-2H3,(H2,20,23,24)/t14-/m1/s1

> <INCHI_KEY>
UIDNSBDGPKUJHU-CQSZACIVSA-N

> <FORMULA>
C19H26N2O5S

> <MOLECULAR_WEIGHT>
394.49

> <EXACT_MASS>
394.156243119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.00367992969909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-hydroxybenzene-1-sulfonamide

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
1.2863048968162798

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.868865608475526

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.318126847127042

> <JCHEM_PKA_STRONGEST_BASIC>
9.57773970378086

> <JCHEM_POLAR_SURFACE_AREA>
110.88

> <JCHEM_REFRACTIVITY>
104.38260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R)-2-{[2-(2-hydroxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$