Mrv0541 07041312022D          

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   -2.8579   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01113

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
ULPCBLHRDLQTTD-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>
-1.6389436072780332

> <JCHEM_AVERAGE_POLARIZABILITY>
42.22757595237149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)amino]pyridin-3-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-1.0046724461019987

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.70133673484733

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.631577990190147

> <JCHEM_PKA_STRONGEST_BASIC>
5.875914135329691

> <JCHEM_POLAR_SURFACE_AREA>
143.92000000000002

> <JCHEM_REFRACTIVITY>
105.5278

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01113

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

$$$$