Mrv0541 07041312022D          

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    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1283   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3033   -6.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00937

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)OC1=C(NCCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O7S2/c21-16-14(28-17(22)20-16)10-11-3-5-12(6-4-11)26-9-8-19-15-13(2-1-7-18-15)27-29(23,24)25/h1-7,14H,8-10H2,(H,18,19)(H,20,21,22)(H,23,24,25)

> <INCHI_KEY>
HOMPAUSQZJYDFA-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O7S2

> <MOLECULAR_WEIGHT>
439.463

> <EXACT_MASS>
439.050791293

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6864194453464496

> <JCHEM_AVERAGE_POLARIZABILITY>
41.99342414198477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)amino]pyridin-3-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-1.0033915209640505

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.638536973484752

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6343019173494553

> <JCHEM_PKA_STRONGEST_BASIC>
5.360466715540999

> <JCHEM_POLAR_SURFACE_AREA>
143.92000000000002

> <JCHEM_REFRACTIVITY>
105.5278

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00937

> <NAME>
N-Desmethyl-ortho-O-sulfate rosiglitazone

$$$$