Mrv0541 08221314242D          

 20 19  0  0  0  0            999 V2000
   -0.1164    3.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139    2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.3295    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3312   -0.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  3  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
M  CHG  2  17  -1  20   1
M  END
> <DATABASE_ID>
DBSALT000631

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O3.Na/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18;/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19);/q;+1/p-1

> <INCHI_KEY>
KDXZREBVGAGZHS-UHFFFAOYSA-M

> <FORMULA>
C14H17N2NaO3

> <MOLECULAR_WEIGHT>
284.2861

> <EXACT_MASS>
284.113687095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999502154763228

> <JCHEM_AVERAGE_POLARIZABILITY>
26.9520253834005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-(hex-3-yn-2-yl)-1-methyl-2,6-dioxo-5-(prop-2-en-1-yl)-1,2,5,6-tetrahydropyrimidin-4-olate

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6542841249999993

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6971536177807445

> <JCHEM_PKA_STRONGEST_BASIC>
-2.698892693088417

> <JCHEM_POLAR_SURFACE_AREA>
72.8

> <JCHEM_REFRACTIVITY>
82.3791

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000631

> <NAME>
Methohexital sodium

> <DRUG_DRUGBANK_ID>
DB00474

> <DRUG_NAME>
Methohexital

> <CAS_NUMBER>
309-36-4

> <UNII>
60200PNZ7Q

$$$$