64995
  -OEChem-02082021433D

 41 43  0     1  0  0  0  0  0999 V2000
    1.7772   -4.4850   -0.6517 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    2.8571    1.5705 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    1.1497   -1.1361 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4258    1.2670    0.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    0.2128    1.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    2.2542   -1.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5356    2.3846   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.1215   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -0.0495   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -0.7400   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    1.0089    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    3.5752   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716   -0.6830    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    1.3714    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -2.1293   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -2.0686    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    0.0779    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -2.7812   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -0.7192    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903   -1.6315    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -0.7500    2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    2.1267   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    3.2580   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.5772    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    0.0280   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -0.8613   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    0.6762    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    1.9780    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    4.3887   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    3.5065   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    3.8640   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -2.7101   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -2.5643    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    0.0855   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    3.5632    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620   -1.5929   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099   -2.6675    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122   -1.3443    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -1.6733    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    0.0974    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -0.7253    3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  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  2  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 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>
DB08598

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CN2C(=S)NC3=CC(Cl)=CC(CN1CC=C(C)C)=C23

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

> <INCHI_KEY>
RCSLUNOLLUVOOG-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>
0.23157720127492523

> <JCHEM_AVERAGE_POLARIZABILITY>
35.611995492172206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S)-6-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>
3.22

> <JCHEM_LOGP>
4.232015945666666

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.723328509265935

> <JCHEM_PKA_STRONGEST_BASIC>
6.483691426841779

> <JCHEM_POLAR_SURFACE_AREA>
18.509999999999998

> <JCHEM_REFRACTIVITY>
96.0171

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-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

$$$$