Mrv1909 03132022162D          

 24 26  0  0  0  0            999 V2000
   -1.9030   -1.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -0.4733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -0.4733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -2.2237    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.2221   -1.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683   -0.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -0.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021   -1.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    0.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    2.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    2.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    1.1224    0.0000 Na  0  3  0  0  0  0  0  0  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
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  CHG  2   8  -1  24   1
M  END
> <DATABASE_ID>
DBSALT002944

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].O=C1N([N-]C=C1N1C=CN=N1)C1=CC(=NC=N1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N8O2.Na/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19;/h1-2,7-9H,3-6H2,(H,17,22);/q;+1/p-1

> <INCHI_KEY>
UIFNJDDKXYFTJS-UHFFFAOYSA-M

> <FORMULA>
C13H13N8NaO2

> <MOLECULAR_WEIGHT>
336.291

> <EXACT_MASS>
336.10591597

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.48719942062041666

> <JCHEM_AVERAGE_POLARIZABILITY>
30.71536551756508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-[6-(morpholin-4-yl)pyrimidin-4-yl]-3-oxo-4-(1H-1,2,3-triazol-1-yl)-2,3-dihydro-1H-pyrazol-1-ide

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.3309762211695515

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.204516079824555

> <JCHEM_PKA_STRONGEST_BASIC>
4.697252786124441

> <JCHEM_POLAR_SURFACE_AREA>
98.5

> <JCHEM_REFRACTIVITY>
92.91989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002944

> <NAME>
Molidustat sodium

> <DRUG_DRUGBANK_ID>
DB15642

> <DRUG_NAME>
Molidustat

> <CAS_NUMBER>
1375799-59-9

> <UNII>
CI0NE7C96T

$$$$