Mrv0541 02241205442D          

 21 24  0  0  0  0            999 V2000
   -1.0581    0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    0.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -1.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -0.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -2.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.2822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    0.3954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3604

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3

> <INCHI_KEY>
FIVPIPIDMRVLAY-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O4S2

> <MOLECULAR_WEIGHT>
326.391

> <EXACT_MASS>
326.039498326

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.610454522779566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.0¹,⁹.0³,⁸]pentadeca-3,5-diene-10,14-dione

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.01846358199999959

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.409874121191255

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.807188660513216

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1815361930940034

> <JCHEM_POLAR_SURFACE_AREA>
81.08000000000001

> <JCHEM_REFRACTIVITY>
81.6876

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gliotoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3604

> <NAME>
Gliotoxin

> <CAS>
67-99-2

> <SYNONYMS>
2,3,5a,6-Tetrahydro-6-hydroxy-3(hyroxymethyl)-2-methyl-10H-3a,10a-epidithio-pyrazinol[1,2alpha]indole-1,4-dione; 6-Hydroxy-3-(hydroxymethyl)-2-methyl-2,3,6,10-tetrahydro-5aH-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dione; 7-hydroxy-11-hydroxymethyl-12-methyl-14,15-dithia-9,12-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,13-dione; Aspergillin; Gliotoxins; Glitoxin

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

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