Mrv0541 02241215382D          

 27 29  0  0  0  0            999 V2000
   -2.0960    3.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    3.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    3.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    2.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -0.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    0.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    1.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -2.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -0.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -0.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -3.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -2.8852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -3.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -2.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -1.1143    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
    1.4736   -0.6067    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 18  1  0  0  0  0
  8 26  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 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4038

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=O)OCC1C2NC(=N)NC22N(CC(OS(O)(=O)=O)C2(O)O)C(=N)N1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)

> <INCHI_KEY>
CETRDCWBMBILAL-UHFFFAOYSA-N

> <FORMULA>
C10H17N7O9S

> <MOLECULAR_WEIGHT>
411.348

> <EXACT_MASS>
411.080845867

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
35.00632718983904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(carbamoyloxy)methyl]-5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-3.7270216502611357

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.52723399697513

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.905227701801647

> <JCHEM_PKA_STRONGEST_BASIC>
10.127373141911926

> <JCHEM_POLAR_SURFACE_AREA>
254.84999999999997

> <JCHEM_REFRACTIVITY>
101.6895

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(carbamoyloxy)methyl]-5,10,10-trihydroxy-2,6-diimino-hexahydropyrrolo[1,2-c]purin-9-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4038

> <NAME>
Gonyautoxin I

> <CAS>
60748-39-2

> <SYNONYMS>
Gonyautoxin 1; Gonyautoxin-I; GTX I; GTX1; Toxin GTX1

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

$$$$