101698834
  -OEChem-05101913363D

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    8.0614   -2.0591   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5719   -0.9035    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0087   -1.3000    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0668   -0.1188    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    1.1047   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667   -1.1820    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5992    1.2650   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831   -1.0216   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993    0.2020   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    2.6750   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    3.2202   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4594   -0.7792    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.0833    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -1.3640   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    1.6268    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.4236   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -2.2489    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032    2.4326    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4700   -3.0501   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -2.1338    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769    3.4451    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02490

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O6S/c1-4-27-17-8-6-16(23)13-19(17)28-10-9-22-14(2)11-15-5-7-18(26-3)20(12-15)29(21,24)25/h5-8,12-14,22-23H,4,9-11H2,1-3H3,(H2,21,24,25)/t14-/m1/s1

> <INCHI_KEY>
VGTTUYQIYLNEKU-CQSZACIVSA-N

> <FORMULA>
C20H28N2O6S

> <MOLECULAR_WEIGHT>
424.51

> <EXACT_MASS>
424.166807804

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.99125906006799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2R)-2-{[2-(2-ethoxy-5-hydroxyphenoxy)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonamide

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.5208842243104317

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.22543803106417

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.711029223302674

> <JCHEM_PKA_STRONGEST_BASIC>
9.18613506878673

> <JCHEM_POLAR_SURFACE_AREA>
120.11

> <JCHEM_REFRACTIVITY>
110.84580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$