4636204
  -OEChem-10051721133D

 32 33  0     0  0  0  0  0  0999 V2000
   -6.8042    0.0608   -0.0326 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.2305    1.1654 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    0.1509    0.3358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    1.0269   -0.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.0364   -0.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.0950   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.1804   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -1.4372    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.0568   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    0.9577   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.1365    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -1.1350   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    1.0576    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -1.0986   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    1.0939    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716   -0.3437   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841    0.0159   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189   -1.3201    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.1853   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    2.1625    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -2.2037    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -1.7538   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490    1.7725   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    1.0073    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.5824    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -2.0061   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    1.9053    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -1.9435   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    1.9681    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -0.4855   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -2.2356   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359   -1.2264    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08028

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$