Mrv1718010261720122D          

 41 43  0  0  0  0            999 V2000
    1.1612   -3.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -3.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -2.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -2.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -2.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -3.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -0.8484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -0.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    2.3325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753    1.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    1.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -1.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   -1.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    0.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    0.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -1.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 23 40  2  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01799

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C1[H])S(=O)C1=C(C([H])=C(Cl)C([H])=C1[H])C(OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO2S/c1-20(2)9-10-22-16-11-13-5-3-4-6-17(13)23(21)18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

> <INCHI_KEY>
GPQLECKPRFIPAC-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO2S

> <MOLECULAR_WEIGHT>
347.86

> <EXACT_MASS>
347.0746777

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.52045937310772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-9-[2-(dimethylamino)ethoxy]-2lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.136418131

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.022646595179493

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
98.97800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-9-[2-(dimethylamino)ethoxy]-2lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01799

> <NAME>
Zotepine -oxide

$$$$