Mrv0541 09061400392D          

 21 23  0  0  0  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  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  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
    1.9233    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  0  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
    1.2089    2.6021    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
    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
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  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  8  2  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  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
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2551

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)OCC1NC(=N)N2CCC(O)(O)C22NC(=N)NC12

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)

> <INCHI_KEY>
RPQXVSUAYFXFJA-UHFFFAOYSA-N

> <FORMULA>
C10H17N7O4

> <MOLECULAR_WEIGHT>
299.2865

> <EXACT_MASS>
299.134202067

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.790448467548565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-4.419551075831412

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.913761168468927

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.1139313461998475

> <JCHEM_PKA_STRONGEST_BASIC>
11.556051554665533

> <JCHEM_POLAR_SURFACE_AREA>
180.79999999999998

> <JCHEM_REFRACTIVITY>
99.6279

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{10,10-dihydroxy-2,6-diimino-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl}methoxycarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2551

> <NAME>
Saxitoxin

> <CAS>
35523-89-8

> <SYNONYMS>
Gonyaulax catenella poison; Mytilus californianus poison; Saxidomus giganteus poison; Saxitoxin (8ci)

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

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