453001
  -OEChem-02082021423D

 41 43  0     1  0  0  0  0  0999 V2000
    1.8700    2.5560    1.1401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -1.4540   -0.6923 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -1.5652    0.5014 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2014   -0.6248    0.1750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.9556   -0.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -2.2917    0.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7257   -1.9249    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -0.3638    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553    0.5211    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    0.7398    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.3402   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -3.7882    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    1.4942   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -0.3199   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    2.0574    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    2.8038   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -0.9581    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    3.0669    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107   -0.1745   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337    0.1691    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909    0.4413   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -2.1376   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -2.6868    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.9203    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.0055    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -0.6628    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -2.2692   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.5924   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -4.3902   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -4.1242   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -4.0149    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    3.5960   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -1.4108    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    4.0850   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -2.2872    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -0.2833    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -0.1929   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302    1.2534    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    0.3167   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -0.0047   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.5138   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08600

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=S)N2C[C@H](C)N(CC=C(C)C)CC3=C(Cl)C=CC1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1

> <INCHI_KEY>
ZNFFMCYSMBXZQU-NSHDSACASA-N

> <FORMULA>
C16H20ClN3S

> <MOLECULAR_WEIGHT>
321.868

> <EXACT_MASS>
321.106646052

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2221689989874409

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14829857527294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S)-7-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7-triene-2-thione

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.232015945666666

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.843698149065421

> <JCHEM_PKA_STRONGEST_BASIC>
6.459388140151318

> <JCHEM_POLAR_SURFACE_AREA>
18.509999999999998

> <JCHEM_REFRACTIVITY>
96.0171

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$