101698833
  -OEChem-05101913413D

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    3.1466   -2.4475    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02492

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O6S/c1-4-27-19-13-16(23)6-8-17(19)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>
GVSNVWLTNDMFGD-CQSZACIVSA-N

> <FORMULA>
C20H28N2O6S

> <MOLECULAR_WEIGHT>
424.51

> <EXACT_MASS>
424.166807804

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.009564457777586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2R)-2-{[2-(2-ethoxy-4-hydroxyphenoxy)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonamide

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.4989865143209633

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.232485272531811

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.719300554052854

> <JCHEM_PKA_STRONGEST_BASIC>
9.198216113024076

> <JCHEM_POLAR_SURFACE_AREA>
120.11

> <JCHEM_REFRACTIVITY>
110.84580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$