JST
  Mrv0541 02241213482D          

 18 19  0  0  0  0            999 V2000
   -0.2021   -0.0674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847    1.5826    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -0.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08028

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(C=C1)C1=NN\C(SC1)=N\CCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)

> <INCHI_KEY>
ZVZPCRKQNRRBOQ-UHFFFAOYSA-N

> <FORMULA>
C13H14ClN3S

> <MOLECULAR_WEIGHT>
279.788

> <EXACT_MASS>
279.05969586

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0014286124606771918

> <JCHEM_AVERAGE_POLARIZABILITY>
30.15971676167414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2Z)-5-(4-chlorophenyl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-ylidene]but-3-en-1-amine

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.7003145356666662

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.1634570612956

> <JCHEM_PKA_STRONGEST_BASIC>
4.15724158266543

> <JCHEM_POLAR_SURFACE_AREA>
36.75

> <JCHEM_REFRACTIVITY>
89.1828

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08028

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE

$$$$