Mrv0541 02241217012D          

 26 28  0  0  0  0            999 V2000
   -2.0962    3.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    3.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    2.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -0.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.9288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    0.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    0.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -3.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -2.8855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -3.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -2.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -0.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4039

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=O)OCC1NC(=N)N2CC(OS(O)(=O)=O)C(O)(O)C22NC(=N)NC12

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)

> <INCHI_KEY>
ARSXTTJGWGCRRR-UHFFFAOYSA-N

> <FORMULA>
C10H17N7O8S

> <MOLECULAR_WEIGHT>
395.349

> <EXACT_MASS>
395.085931245

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.128878104175115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(carbamoyloxy)methyl]-10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-4.1929848777768255

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.353104001160835

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8603210694576813

> <JCHEM_PKA_STRONGEST_BASIC>
10.317374940556135

> <JCHEM_POLAR_SURFACE_AREA>
243.40999999999997

> <JCHEM_REFRACTIVITY>
99.9249

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(carbamoyloxy)methyl]-10,10-dihydroxy-2,6-diimino-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4039

> <NAME>
Gonyautoxin II

> <CAS>
60508-89-6

> <SYNONYMS>
[(3aS,4R,9R,10aS)-2,6-Diamino-9,10,10-trihydroxy-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate dihydrochloride; [(3aS,4R,9R,10aS)-9,10,10-Trihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate dihydrochloride

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound

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