Mrv0541 02241215392D          

 30 32  0  0  0  0            999 V2000
   -1.7502    2.7739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    2.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -1.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    0.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -0.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -0.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -2.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -1.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -1.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -4.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -3.7102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -4.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -1.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    3.5988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    4.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    4.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    4.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  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
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027706

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1(O)C(CN2C(=N)NC(COC(=O)NS(O)(=O)=O)C3NC(=N)NC123)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)

> <INCHI_KEY>
OKSSKVHGKYJNLL-UHFFFAOYSA-N

> <FORMULA>
C10H17N7O11S2

> <MOLECULAR_WEIGHT>
475.412

> <EXACT_MASS>
475.042745801

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
38.997650105244375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.267050385045702

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.3801829031963981

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0288739940726126

> <JCHEM_PKA_STRONGEST_BASIC>
9.686751403301482

> <JCHEM_POLAR_SURFACE_AREA>
283.78999999999996

> <JCHEM_REFRACTIVITY>
110.33109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Protogonyautoxin I

> <CAS>
80173-30-4

> <SYNONYMS>
N-sulfocarbamoyl-gonyautoxin-2 and -3

$$$$