Mrv0541 08291401302D          

 17 17  0  0  1  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    1.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    1.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    2.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  1  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
  6 17  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4138

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CN(C)C)CNC(=N)N1OP(O)(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/t6-/m1/s1

> <INCHI_KEY>
FYXHGVMFJYHPFX-ZCFIWIBFSA-N

> <FORMULA>
C7H17N4O4P

> <MOLECULAR_WEIGHT>
252.208

> <EXACT_MASS>
252.098741564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.80531588983643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5R)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy}(methoxy)phosphinic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.6302790026482985

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6870397637189227

> <JCHEM_PKA_STRONGEST_BASIC>
9.110959614335302

> <JCHEM_POLAR_SURFACE_AREA>
98.12

> <JCHEM_REFRACTIVITY>
68.2481

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5R)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4138

> <NAME>
Anatoxin-a(s)

> <CAS>
103170-78-1

> <SYNONYMS>
Anatoxin-a(S); Phosphoric acid, mono[(5S)-2-amino-5-[(dimethylamino)methyl]-4,5-dihydro-1H-imidazol-1-yl] monomethyl ester

> <TYPES>
Organic Compound; Pesticide; Amine; Amide; Ester; Insecticide; Bacterial Toxin; Natural Compound

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