Mrv2104 05262304502D
22 25 0 0 0 0 999 V2000
-1.8258 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8258 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3973 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3973 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 -1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3973 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 -1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6977 -1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 -1.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 0.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 1.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5422 1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
19 20 2 0 0 0 0
M END
> <DATABASE_ID>
NP0335589
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1(O)CC23CCC4C(C)(C)C(=O)CCC4(C)C2CC1C=C3
> <INCHI_IDENTIFIER>
InChI=1/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3
> <INCHI_KEY>
AFZCVSRIUXFFJO-UHFFFAOYNA-N
> <FORMULA>
C20H30O2
> <MOLECULAR_WEIGHT>
302.458
> <EXACT_MASS>
302.224580206
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
35.23693535209365
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-13-en-6-one
> <JCHEM_LOGP>
3.619371733333334
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.74868785244338
> <JCHEM_PKA_STRONGEST_BASIC>
-0.7217238559622565
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
89.36079999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-13-en-6-one
> <JCHEM_VEBER_RULE>
1
$$$$