Mrv1909 11152216252D          

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    4.5888   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17109

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1C[C@@H](C)CN(C1)S(=O)(=O)C1=CC=C2C(=C1)C(=NO)C1=CC(=CC=C1C2=NO)S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,33-34H,9-10,13-16H2,1-4H3/b29-27-,30-28+/t17-,18+,19-,20+

> <INCHI_KEY>
GAPRVZKWPDRAJA-TVRZPQSBSA-N

> <FORMULA>
C28H36N4O6S2

> <MOLECULAR_WEIGHT>
588.74

> <EXACT_MASS>
588.207627243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003032531302753114

> <JCHEM_AVERAGE_POLARIZABILITY>
63.28578448072501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2,7-bis({[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl})-10-(hydroxyimino)-9,10-dihydroanthracen-9-ylidene]hydroxylamine

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
4.2050550173333345

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.39790631109134

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3116090837084347

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0976194474514784

> <JCHEM_POLAR_SURFACE_AREA>
139.94

> <JCHEM_REFRACTIVITY>
154.8674

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2,7-bis[(3R,5S)-3,5-dimethylpiperidin-1-ylsulfonyl]-10-(hydroxyimino)anthracen-9-ylidene}hydroxylamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17109

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tegavivint

> <SYNONYMS>
9,10-anthracenedione, 2,7-bis(((3r,5s)-3,5-dimethyl-1-piperidinyl)sulfonyl)-, 9,10-dioxime, rel-; Tegavivint

$$$$