71105
  -OEChem-02221811363D

 30 30  0     0  0  0  0  0  0999 V2000
   -5.6282   -1.4434    0.3511 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.6490   -0.2676 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    1.9000   -0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.2922   -0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -0.5040    0.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -1.1777    0.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -0.0286   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -1.6846    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.7198   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393    0.3003    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -2.4433   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2706   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    0.8224   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    1.5477   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    0.8623   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -0.4982    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.8891   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.8266   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -2.1565    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -1.7602    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    1.1764    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -0.5331    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    0.5152    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -1.9981   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -2.4614   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -3.4796   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -0.4749   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -0.1453    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    2.6177   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163    1.3894   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13992

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(=O)CSC1=CC=C(Cl)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14ClN3OS/c1-3-14(4-2)10(15)7-16-9-6-5-8(11)12-13-9/h5-6H,3-4,7H2,1-2H3

> <INCHI_KEY>
SSLKKMZJCJBOML-UHFFFAOYSA-N

> <FORMULA>
C10H14ClN3OS

> <MOLECULAR_WEIGHT>
259.75

> <EXACT_MASS>
259.054611

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.356180367925823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(6-chloropyridazin-3-yl)sulfanyl]-N,N-diethylacetamide

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.343374801333333

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.79502421875763

> <JCHEM_PKA_STRONGEST_BASIC>
-0.022417209531178983

> <JCHEM_POLAR_SURFACE_AREA>
46.09

> <JCHEM_REFRACTIVITY>
70.0479

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
colerin

> <JCHEM_VEBER_RULE>
0

$$$$