5063986
  -OEChem-01102016023D

 36 36  0     1  0  0  0  0  0999 V2000
    0.1352    0.6322   -0.8357 S   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9360   -0.6973    0.5075 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    1.8405    0.1950 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -0.8156   -1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    0.2523    1.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9123   -0.5992   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.0154    0.8765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -0.6599   -0.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    1.6039   -0.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741   -0.6362    0.8837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1372   -2.2594    1.2048 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -2.3282   -0.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -1.2211   -1.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    0.7253   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    0.3086   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    1.1284    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    1.1648    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896    0.4005   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    2.2571    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    0.2550    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358   -1.3670   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    1.7562    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    0.0790    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    0.9473   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -0.7221   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    0.4189    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    2.1169    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    3.2480   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708    1.7656   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    2.3759   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587   -2.4693    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852   -3.0492    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   -2.5500    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -2.8387   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843   -1.7847   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.5637   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  2  0  0  0  0
  8 18  2  3  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02952

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LAZSSGBZNCVJCB-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$