Mrv1652310211601482D          

 31 35  0  0  0  0            999 V2000
    8.4295    2.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493    3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396    1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2312   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534   -0.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2525   -1.0699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -1.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12721

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCN1C=C(C(=O)N2CCC3(CC2)OCC2=CC=CC=C32)C2=CC=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3

> <INCHI_KEY>
QZXVLRCMAHJVIP-UHFFFAOYSA-N

> <FORMULA>
C25H28ClN3O2

> <MOLECULAR_WEIGHT>
437.97

> <EXACT_MASS>
437.1870049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.2687575196519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[6-chloro-3-({3H-spiro[2-benzofuran-1,4'-piperidine]-1'-yl}carbonyl)-1H-indol-1-yl]ethyl}dimethylamine

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.5770207276666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.150974268740338

> <JCHEM_POLAR_SURFACE_AREA>
37.71000000000001

> <JCHEM_REFRACTIVITY>
125.26919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[6-chloro-3-({3H-spiro[2-benzofuran-1,4'-piperidine]-1'-yl}carbonyl)indol-1-yl]ethyl}dimethylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12721

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
RO-5028442

$$$$