67686
  -OEChem-10061700273D

 39 41  0     1  0  0  0  0  0999 V2000
    3.4709    1.8741   -0.8537 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -0.6575    0.0555 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    1.9715   -0.2812 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.0241    0.0140    0.5367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.0207    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    2.8059   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    2.8060   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -1.2987    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    0.3346    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160    1.9835    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -2.0323    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    1.7152   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    1.5048    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -2.9178    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -1.8126   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070    0.9532   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    0.7427    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -3.5974    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -2.4922   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    0.4668    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -3.3846   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    0.4391    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    1.5109    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    3.5240   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    3.4129    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    3.5860   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    3.3146    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -1.1241    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -1.9508    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163    2.0864   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809    1.7280    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -3.0910    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -1.1393   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807    0.7372   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323    0.3674    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -4.2921    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -2.3291   -2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.1265    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -3.9139   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13671

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
S=C1SCN(CC2=CC=CC=C2)CN1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2

> <INCHI_KEY>
QFVAWNPSRQWSDU-UHFFFAOYSA-N

> <FORMULA>
C17H18N2S2

> <MOLECULAR_WEIGHT>
314.47

> <EXACT_MASS>
314.091140936

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61917244224788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dibenzyl-1,3,5-thiadiazinane-2-thione

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
4.732377909999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.953975929105818

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.3982

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
noticin

> <JCHEM_VEBER_RULE>
1

$$$$