Mrv1909 01102021022D          

 21 21  0  0  0  0            999 V2000
   -1.0230   -1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -1.6954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -1.1921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -1.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.8704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999   -0.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    0.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    0.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    1.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -2.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  2 18  1  0  0  0  0
  4  3  1  0  0  0  0
  3  1  1  0  0  0  0
  1 18  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02952

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NC1=NC(CS(=O)CCC(N)=NS(N)(=O)=O)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N7O3S3/c9-6(15-21(12,17)18)1-2-20(16)4-5-3-19-8(13-5)14-7(10)11/h3H,1-2,4H2,(H2,9,15)(H2,12,17,18)(H4,10,11,13,14)

> <INCHI_KEY>
LAZSSGBZNCVJCB-UHFFFAOYSA-N

> <FORMULA>
C8H15N7O3S3

> <MOLECULAR_WEIGHT>
353.43

> <EXACT_MASS>
353.039850893

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9488577622084864

> <JCHEM_AVERAGE_POLARIZABILITY>
33.29338645909952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N'-sulfamoylpropanimidamide

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-3.5681601123735707

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.967816642909206

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.278843418102834

> <JCHEM_PKA_STRONGEST_BASIC>
8.325300754096482

> <JCHEM_POLAR_SURFACE_AREA>
192.9

> <JCHEM_REFRACTIVITY>
81.98769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
previtamin D3

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02952

> <NAME>
Famotidine S-oxide

> <UNII>
KGG3Y4C7RV

$$$$