Mrv0541 02241215492D          

 22 24  0  0  1  0            999 V2000
   -0.1584   -0.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    1.2852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2705    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    2.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    3.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    3.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    0.8727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9850    0.0477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7696   -0.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    0.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    1.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -1.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  6  0  0  0
 11 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4023

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]22N(CCC2(O)O)C(=N)N1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

> <INCHI_KEY>
PPEKGEBBBBNZKS-HGRQIUPRSA-N

> <FORMULA>
C10H17N7O5

> <MOLECULAR_WEIGHT>
315.2859

> <EXACT_MASS>
315.129116689

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.816483495610605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-3H,4H,5H,6H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.6232322877461116

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.434003135395283

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.603207562504108

> <JCHEM_PKA_STRONGEST_BASIC>
9.135706802360092

> <JCHEM_POLAR_SURFACE_AREA>
193.74999999999997

> <JCHEM_REFRACTIVITY>
79.89420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-3H,4H,8H,9H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4023

> <NAME>
Neosaxitoxin

> <CAS>
64296-20-4

> <SYNONYMS>
neo-Saxitoxin; neo-STX; [(3aS,4R,10aS)-5,10,10-Trihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate; [(4R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-3H,4H,5H,6H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate; [(4R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-3H,4H,8H,9H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

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

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