Mrv1572004221605322D          

 30 34  0  0  0  0            999 V2000
    3.8661   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996   -2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1489   -3.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1791   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284   -3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176   -2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875   -3.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4845   -2.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435   -2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3050   -2.5913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821   -3.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0230   -2.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -2.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -2.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -1.9463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21  6  2  0  0  0  0
 22  7  2  0  0  0  0
 23 18  2  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019223

> <DATABASE_NAME>
chemdb

> <SMILES>
FC1=CC=C(C=C1)N1CCN(CCCN2C3=CC=CC4=C3C(=CC=C4)S2(=O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2

> <INCHI_KEY>
VGIGHGMPMUCLIQ-UHFFFAOYSA-N

> <FORMULA>
C23H24FN3O2S

> <MOLECULAR_WEIGHT>
425.52

> <EXACT_MASS>
425.157326362

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.46866837065019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-2λ⁶-thia-3-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaene-2,2-dione

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.660364091999999

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.15367736764281

> <JCHEM_POLAR_SURFACE_AREA>
43.86

> <JCHEM_REFRACTIVITY>
117.82859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fananserin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fananserin

> <CAS>
127625-29-0

$$$$