Mrv0541 08291401402D          

 28 30  0  0  1  0            999 V2000
    1.6458   -2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 10 14  1  1  0  0  0
 15  8  2  0  0  0  0
 16  2  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  4  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25  8  1  0  0  0  0
 15 26  1  4  0  0  0
 26 22  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  2  0  0  0  0
  4 27  1  1  0  0  0
  5 28  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM003103

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12NC(=N)N[C@]11N(CCC1(O)O)C(=N)N(O)[C@@]2([H])COC(O)=NS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O8S/c11-6-13-5-4(3-25-8(18)15-26(22,23)24)17(21)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,12,19-21H,1-3H2,(H,15,18)(H3,11,13,14)(H,22,23,24)/t4-,5-,10-/m0/s1

> <INCHI_KEY>
ALRRPAKWGUBPBK-HGRQIUPRSA-N

> <FORMULA>
C10H17N7O8S

> <MOLECULAR_WEIGHT>
395.349

> <EXACT_MASS>
395.085931245

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97645465445343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-sulfo{[(4R,10aS,10bS)-5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-7.020237739612374

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.0383274582455533

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.025732712892629

> <JCHEM_PKA_STRONGEST_BASIC>
9.727518626794373

> <JCHEM_POLAR_SURFACE_AREA>
235.11999999999995

> <JCHEM_REFRACTIVITY>
101.18379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-sulfo{[(4R,10aS,10bS)-5,10,10-trihydroxy-2,6-diimino-hexahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4143

> <NAME>
Gonyautoxin 6

> <CAS>
82810-44-4

> <SYNONYMS>
Gonyautoxin VI; GTX6; Toxin b2

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

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