Mrv1652306131722012D          

 34 39  0  0  0  0            999 V2000
   -1.0653   15.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   14.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   13.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   13.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   14.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   15.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   14.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   13.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   13.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   12.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   12.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   11.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   11.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   12.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   10.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   10.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536    9.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    8.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    7.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    7.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    6.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    6.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    7.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    8.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    7.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    6.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    5.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536    5.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    4.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    4.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    4.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    5.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    3.3948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06555

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)N1C=C(CCCCN2CCC3(CC2)OCC2=CC=CC=C32)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2

> <INCHI_KEY>
XWAONOGAGZNUSF-UHFFFAOYSA-N

> <FORMULA>
C30H31FN2O

> <MOLECULAR_WEIGHT>
454.589

> <EXACT_MASS>
454.242041789

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.862384445032674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1'-{4-[1-(4-fluorophenyl)-1H-indol-3-yl]butyl}-3H-spiro[2-benzofuran-1,4'-piperidine]

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
6.576194790333334

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.578658269144773

> <JCHEM_POLAR_SURFACE_AREA>
17.4

> <JCHEM_REFRACTIVITY>
146.38649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
siramesine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06555

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Siramesine

> <SYNONYMS>
Siramesine

$$$$