Mrv1909 11191922482D          

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M  END
> <DATABASE_ID>
DB12137

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(NC2=C(C=NC3=C(C)C=C(C=C23)S(=O)(=O)C2=CC(=CC=C2)C(=O)N(C)C)C(N)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)

> <INCHI_KEY>
JFHROPTYMMSOLG-UHFFFAOYSA-N

> <FORMULA>
C27H26N4O5S

> <MOLECULAR_WEIGHT>
518.584

> <EXACT_MASS>
518.162390652

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
53.85479080718844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[3-(dimethylcarbamoyl)benzenesulfonyl]-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.3300437343333344

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.766184715697413

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.750027203957794

> <JCHEM_PKA_STRONGEST_BASIC>
5.440588019325497

> <JCHEM_POLAR_SURFACE_AREA>
131.69

> <JCHEM_REFRACTIVITY>
141.45229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12137

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-256066

$$$$