927
  Mrv1652305271900122D          

 20 20  0  0  0  0            999 V2000
    6.3947   -0.0210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.3182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8723    0.4664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    0.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599   -0.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -0.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119   -0.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    0.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096   -0.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534    0.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078   -0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1273   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5250   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  6 16  2  3  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022737

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)

> <INCHI_KEY>
XUFQPHANEAPEMJ-UHFFFAOYSA-N

> <FORMULA>
C8H15N7O2S3

> <MOLECULAR_WEIGHT>
337.445

> <EXACT_MASS>
337.044934829

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.03444099384355

> <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}methyl)sulfanyl]-N'-sulfamoylpropanimidamide

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-1.9501335381582865

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.287258902143142

> <JCHEM_PKA_STRONGEST_BASIC>
8.378934871574142

> <JCHEM_POLAR_SURFACE_AREA>
175.83

> <JCHEM_REFRACTIVITY>
80.462

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
famotidine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022737

> <GENERIC_NAME>
Famotidine

$$$$