Mrv1909 08212003482D          

 23 23  0  0  0  0            999 V2000
   -3.1337   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693   -2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -1.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -1.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    0.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -2.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -2.8110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    1.5960    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    2.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    1.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    0.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094    1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 18 17  1  0  0  0  0
  1 18  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003004

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.CCN(CC)CCC1=NC(=NO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O.H3O4P/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12;1-5(2,3)4/h5-9H,3-4,10-11H2,1-2H3;(H3,1,2,3,4)

> <INCHI_KEY>
PSCWWFOVTFSDGZ-UHFFFAOYSA-N

> <FORMULA>
C14H22N3O5P

> <MOLECULAR_WEIGHT>
343.32

> <EXACT_MASS>
343.129707818

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892612927839765

> <JCHEM_AVERAGE_POLARIZABILITY>
28.621245733455602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine; phosphoric acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.137691262333333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.964358890385347

> <JCHEM_POLAR_SURFACE_AREA>
42.160000000000004

> <JCHEM_REFRACTIVITY>
84.1515

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003004

> <NAME>
Oxolamine phosphate

> <DRUG_DRUGBANK_ID>
DB13216

> <DRUG_NAME>
Oxolamine

> <CAS_NUMBER>
131378-45-5

> <UNII>
DMG78UE3PU

$$$$