Mrv0541 09041312192D          

 36 42  0  0  0  0            999 V2000
   16.4882  -10.8648    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.6512   -6.4292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4950   -8.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0101   -7.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3154   -8.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3457   -7.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6510   -7.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1662   -7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1593   -9.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3389   -9.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4358   -7.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4358   -6.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0033  -10.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8540   -8.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1828  -10.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0336   -8.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6979   -9.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3963   -5.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4370   -5.4468    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.2936   -6.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2936   -7.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5792   -6.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5792   -7.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8647   -6.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8647   -7.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0081   -6.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7225   -6.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4370   -6.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7225   -7.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1515   -6.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4370   -7.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1515   -7.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1502   -6.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1502   -7.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4152   -7.0981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.6991   -7.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
  2 18  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 34 25  1  0  0  0  0
 33 24  1  0  0  0  0
 24 25  2  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01207

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=C(CN2CCC3=C(C2)C2C(C4C5=C(CCN(CC6=C(Cl)C=CC=C6)C5)C2S4=O)S3=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28Cl2N2O2S2/c29-22-7-3-1-5-17(22)13-31-11-9-19-20(15-31)27-28-25(26(19)36(27)34)21-16-32(12-10-24(21)35(28)33)14-18-6-2-4-8-23(18)30/h1-8,25-28H,9-16H2

> <INCHI_KEY>
YIQPCHDIFABADG-UHFFFAOYSA-N

> <FORMULA>
C28H28Cl2N2O2S2

> <MOLECULAR_WEIGHT>
559.57

> <EXACT_MASS>
558.096924944

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5108037221853424

> <JCHEM_AVERAGE_POLARIZABILITY>
57.76923476834666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,14-bis[(2-chlorophenyl)methyl]-9lambda4,18lambda4-dithia-5,14-diazapentacyclo[9.6.1.0^{2,10}.0^{3,8}.0^{12,17}]octadeca-3(8),12(17)-diene-9,18-dione

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.1971466703333338

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.540505688681577

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.28147736721374

> <JCHEM_PKA_STRONGEST_BASIC>
6.785984655996101

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
153.29559999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01207

> <NAME>
Ticlopidine S-oxide dimer

$$$$