Mrv1718010261720122D          

 40 42  0  0  0  0            999 V2000
   -4.2801    2.5575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    2.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    1.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    2.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    4.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    3.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    4.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    3.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    3.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    3.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    1.9676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.9676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    3.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    3.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    2.7048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    2.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    3.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    3.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    1.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    1.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    1.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    1.4440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661    0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    1.4988    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  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01797

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C1O)C([H])=C(OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C1=C(S2)C([H])=C([H])C(Cl)=C1[H]

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

> <INCHI_KEY>
MCQGRTOFLHWZAG-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO2S

> <MOLECULAR_WEIGHT>
347.86

> <EXACT_MASS>
347.0746777

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17546077851546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-10-[2-(dimethylamino)ethoxy]-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.7110744768790145

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.334531357246421

> <JCHEM_PKA_STRONGEST_BASIC>
8.709800238254978

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
99.5872

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-chloro-10-[2-(dimethylamino)ethoxy]-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01797

> <NAME>
2-OH-zotepine

$$$$