Mrv0541 02241212522D          

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M  END
> <DATABASE_ID>
T3D3776

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2N(C)C3N4C(=O)C5(C)SSC4(C(O)C3(O)C2=CC(Cl)=C1OC)C(=O)N5C

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3

> <INCHI_KEY>
QTONANGUNATZOU-UHFFFAOYSA-N

> <FORMULA>
C18H20ClN3O6S2

> <MOLECULAR_WEIGHT>
473.951

> <EXACT_MASS>
473.048204474

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.00020869142949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.599074866

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.367145641281947

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.876644139067661

> <JCHEM_PKA_STRONGEST_BASIC>
-3.905837756611427

> <JCHEM_POLAR_SURFACE_AREA>
102.78000000000002

> <JCHEM_REFRACTIVITY>
112.73439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3776

> <NAME>
Sporidesmin

> <CAS>
1456-55-9

> <SYNONYMS>
Hydroxysporidesmin B; Sporidesmin A

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Mycotoxin; Fungal Toxin; Natural Compound

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