Mrv1652306031606592D          

 23 24  0  0  0  0            999 V2000
   10.3491   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8642   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793   -1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463   -0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3393   -0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068   -2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588   -1.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531   -1.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262   -0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -2.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1783   -2.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241   -1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  3  0  0  0  0
  7  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  2  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043508

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3

> <INCHI_KEY>
VPRAQYXPZIFIOH-UHFFFAOYSA-N

> <FORMULA>
C17H22N2O4

> <MOLECULAR_WEIGHT>
318.373

> <EXACT_MASS>
318.157957196

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.14596400473216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2,5-dioxo-3-(prop-2-yn-1-yl)imidazolidin-1-yl]methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.5107975306666668

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.945011099693929

> <JCHEM_PKA_STRONGEST_BASIC>
-7.127378078958655

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
84.2451

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pralle

> <JCHEM_VEBER_RULE>
0

> <NAME>
[2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-cis-chrysanthemate; [2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-trans-chrysanthemate

> <CAS>
72963-72-5

$$$$