Mrv0541 05061310212D          

 34 39  0  0  0  0            999 V2000
    0.2505    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2312    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    7.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058    6.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    3.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    4.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    4.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    7.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    6.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    6.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    5.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    4.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    6.5841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    5.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 20 19  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24  9  2  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 21  2  0  0  0  0
 26 12  1  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 27 15  2  0  0  0  0
 27 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  2  0  0  0  0
 30 23  1  0  0  0  0
 30 28  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  2  0  0  0  0
 32 17  1  0  0  0  0
 32 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 33 27  1  0  0  0  0
 34 29  1  0  0  0  0
 34 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031637

> <DATABASE_NAME>
chemdb

> <SMILES>
C(CN1CCCC1)OC1=CC=C(C=C1)C1=C(OC2=C1C=C1CCCCCC1=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2

> <INCHI_KEY>
LSRSTEGFQPNESQ-UHFFFAOYSA-N

> <FORMULA>
C31H33NO2

> <MOLECULAR_WEIGHT>
451.5992

> <EXACT_MASS>
451.251129305

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.59910363646786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(4-{5-phenyl-4-oxatricyclo[7.5.0.0³,⁷]tetradeca-1,3(7),5,8-tetraen-6-yl}phenoxy)ethyl]pyrrolidine

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
7.510414658666667

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.928967714268163

> <JCHEM_POLAR_SURFACE_AREA>
25.61

> <JCHEM_REFRACTIVITY>
139.1555

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(4-{5-phenyl-4-oxatricyclo[7.5.0.0³,⁷]tetradeca-1,3(7),5,8-tetraen-6-yl}phenoxy)ethyl]pyrrolidine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Enterocin 900

> <CAS>
179530-08-6

$$$$