Mrv1909 01102021062D          

 20 20  0  0  0  0            999 V2000
   -2.1426    0.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.6698    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1426    2.0796    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7158    2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    2.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -2.3254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -2.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -2.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  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
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9 14  1  0  0  0  0
 15  8  1  0  0  0  0
  2 15  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_ID>
DBSALT002918

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O.H2O4S/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13;1-5(2,3)4/h6H,1-5,10H2,(H2,11,12);(H2,1,2,3,4)

> <INCHI_KEY>
AGMYAAIWWVATKU-UHFFFAOYSA-N

> <FORMULA>
C9H17N5O5S

> <MOLECULAR_WEIGHT>
307.33

> <EXACT_MASS>
307.095039841

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.1322645492059e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
21.981433350472727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sulfuric acid 2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.0007928796666662741

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.620172707898494

> <JCHEM_PKA_STRONGEST_BASIC>
1.6924657695460807

> <JCHEM_POLAR_SURFACE_AREA>
95.10999999999999

> <JCHEM_REFRACTIVITY>
60.42090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
previtamin D3

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002918

> <NAME>
Minoxidil sulfate

> <DRUG_DRUGBANK_ID>
DB00350

> <DRUG_NAME>
Minoxidil

> <CAS_NUMBER>
210357-39-4

> <UNII>
HM46T3593Q

$$$$