Mrv1909 12231903002D          

 13 12  0  0  0  0            999 V2000
    2.1313   -0.1030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -0.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -0.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -1.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -0.4732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    1.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002818

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.NC1=CC=NC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3.H3O4P/c6-4-1-2-8-3-5(4)7;1-5(2,3)4/h1-3H,7H2,(H2,6,8);(H3,1,2,3,4)

> <INCHI_KEY>
KAICRBBQCRKMPO-UHFFFAOYSA-N

> <FORMULA>
C5H10N3O4P

> <MOLECULAR_WEIGHT>
207.126

> <EXACT_MASS>
207.040892812

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9944427503530452

> <JCHEM_AVERAGE_POLARIZABILITY>
10.93902381732612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphoric acid; pyridine-3,4-diamine

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.9022785189999999

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.252719353321973

> <JCHEM_POLAR_SURFACE_AREA>
64.93

> <JCHEM_REFRACTIVITY>
33.301899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002818

> <NAME>
Amifampridine phosphate

> <DRUG_DRUGBANK_ID>
DB11640

> <DRUG_NAME>
Amifampridine

> <CAS_NUMBER>
446254-47-3

> <UNII>
8HF8FIN815

$$$$