Mrv0541 08261312272D          

 18 17  0  0  0  0            999 V2000
   -0.3881    2.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -1.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -1.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -0.2374    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3208   -0.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -2.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
M  CHG  2  15  -1  18   1
M  END
> <DATABASE_ID>
DBSALT000255

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCCC(C)C1(CC=C)C(O)=NC(=O)N=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1

> <INCHI_KEY>
AXXJTNXVUHVOJW-UHFFFAOYSA-M

> <FORMULA>
C12H17N2NaO3

> <MOLECULAR_WEIGHT>
260.2647

> <EXACT_MASS>
260.113687095

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8180119922417972

> <JCHEM_AVERAGE_POLARIZABILITY>
23.896865948554847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 6-hydroxy-2-oxo-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2,5-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.7688335339999988

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0624692043151125

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3394527710343165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.996654603449785

> <JCHEM_POLAR_SURFACE_AREA>
85.08000000000001

> <JCHEM_REFRACTIVITY>
73.8417

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000255

> <NAME>
Secobarbital sodium

> <DRUG_DRUGBANK_ID>
DB00418

> <DRUG_NAME>
Secobarbital

> <CAS_NUMBER>
309-43-3

> <UNII>
XBP604F6UM

$$$$