Mrv0541 08291401402D          

 27 29  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
    3.3523   -0.2854    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
    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    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  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 10 15  1  1  0  0  0
 16  8  2  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  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
 24  3  1  0  0  0  0
 24  8  1  0  0  0  0
 16 25  1  4  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
  4 26  1  1  0  0  0
  5 27  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM003102

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)/t4-,5-,10-/m0/s1

> <INCHI_KEY>
JKKCSFJSULZNDN-HGRQIUPRSA-N

> <FORMULA>
C10H17N7O7S

> <MOLECULAR_WEIGHT>
379.35

> <EXACT_MASS>
379.091016623

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.18463964371813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-7.920015421513564

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.083924623920567

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9885843707737934

> <JCHEM_PKA_STRONGEST_BASIC>
10.152577483874074

> <JCHEM_POLAR_SURFACE_AREA>
223.67999999999995

> <JCHEM_REFRACTIVITY>
99.41919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4142

> <NAME>
Gonyautoxin 5

> <CAS>
64296-25-9

> <SYNONYMS>
Gonyautoxin V; gonyautoxin-5; GTX5; Toxin b1

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

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