Mrv1572004221605022D          

 18 21  0  0  1  0            999 V2000
    2.9705    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    0.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7557    1.7468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2868    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    1.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1900    1.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    2.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    2.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    1.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  1  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018657

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@@]3(OC(=O)C=C3C=C1)[C@@]1([H])CCCCN21

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1

> <INCHI_KEY>
SWZMSZQQJRKFBP-WZRBSPASSA-N

> <FORMULA>
C13H15NO2

> <MOLECULAR_WEIGHT>
217.268

> <EXACT_MASS>
217.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.080752203433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadeca-9,11-dien-13-one

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.4055138189999998

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.504628886284037

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
61.319100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-securinine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Securinine

> <CAS>
5610-40-2

$$$$