Mrv1572004221604172D          

 34 38  0  0  0  0            999 V2000
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    8.1229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    3.1729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18  1  1  0  0  0  0
 19  2  2  0  0  0  0
 19  3  1  0  0  0  0
 20  4  2  0  0  0  0
 20  5  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22  6  2  0  0  0  0
 22  7  1  0  0  0  0
 23  8  2  0  0  0  0
 23  9  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26 24  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 18  1  0  0  0  0
 30 27  2  0  0  0  0
 31 13  1  0  0  0  0
 31 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 26  2  0  0  0  0
 34 17  1  0  0  0  0
 34 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12693

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCN2CCC(CC2)=C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C(=O)N2C=CSC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3

> <INCHI_KEY>
JUQLTPCYUFPYKE-UHFFFAOYSA-N

> <FORMULA>
C27H25F2N3OS

> <MOLECULAR_WEIGHT>
477.57

> <EXACT_MASS>
477.168639937

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.47276241449609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.312954399666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.001738411241096

> <JCHEM_POLAR_SURFACE_AREA>
35.91

> <JCHEM_REFRACTIVITY>
144.47009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ritanserin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12693

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ritanserin

> <SYNONYMS>
Ritanserin; ritanserina

$$$$