11M
  Mrv0541 02241213022D          

 29 33  0  0  0  0            999 V2000
   -3.2179    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    2.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -2.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    0.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    0.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    0.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    3.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    3.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -1.5984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -3.0505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  2  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06848

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC1=C2C=CC=CC2=C(S1)C(=O)N1CCC2(COC3=C2C=C(CN)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3

> <INCHI_KEY>
VCUDZTCDUDDJGG-UHFFFAOYSA-N

> <FORMULA>
C23H24N2O2S2

> <MOLECULAR_WEIGHT>
424.579

> <EXACT_MASS>
424.127919402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9945175065875582

> <JCHEM_AVERAGE_POLARIZABILITY>
47.52004128564025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1'-[3-(methylsulfanyl)-2-benzothiophene-1-carbonyl]-2H-spiro[1-benzofuran-3,4'-piperidin]-5-yl}methanamine

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.744948884333334

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.258634248065729

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
119.89939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine

$$$$