3034047
  -OEChem-10061700183D

 47 51  0     1  0  0  0  0  0999 V2000
    2.6620    0.4712    1.9538 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    0.0060   -0.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    1.1741    0.0834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0575   -1.1290    0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8014    0.8235    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -0.7068    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543    1.2874   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -1.2694   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    0.0135   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    0.0088   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    0.0228   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -1.2964   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    1.3171   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -1.7569    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    1.5744    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -2.0886   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    2.3328   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -0.9019    1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -3.0076    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    2.8410    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -3.3325   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    3.5761   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -3.7912   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    3.8316   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    2.1082   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -2.0721    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    1.2014    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    1.2421    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -1.1054    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -1.0582    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    2.1658   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.5007   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -1.5201   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -2.1315   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -0.8820   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    0.8746   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    0.0344    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -1.7429   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    2.1537   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.5245    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -1.5039    2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -3.3794    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    3.0770    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -3.9425   -2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    4.3314   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -4.7591   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    4.7944   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  2  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13252

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1[C@H]2CC[C@@H]1CC(C2)=C1C2=CC=CC=C2CSC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3/t17-,18+

> <INCHI_KEY>
JOQKFRLFXDPXHX-HDICACEKSA-N

> <FORMULA>
C22H23NS

> <MOLECULAR_WEIGHT>
333.49

> <EXACT_MASS>
333.155120919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08161647683775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5S)-8-methyl-3-{9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene}-8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
4.817244509666667

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.372685230880068

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
114.02149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S)-8-methyl-3-{9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene}-8-azabicyclo[3.2.1]octane

> <JCHEM_VEBER_RULE>
1

$$$$