Mrv1652309112112322D
18 20 0 0 0 0 999 V2000
2.5749 -0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6799 0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 1.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5858 1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0652 0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8164 1.0714 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7773 0.0905 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0880 1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3702 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8898 -0.2506 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 0.9968 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 -1.0451 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 -0.1873 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3859 1.4560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8808 2.2913 0.0000 Cl 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
2 11 1 0 0 0 0
11 12 1 0 0 0 0
8 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
11 15 1 0 0 0 0
10 16 1 0 0 0 0
9 17 1 0 0 0 0
8 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0252611
> <DATABASE_NAME>
hmdb
> <SMILES>
ClC1=C(Cl)C2(Cl)C3CC(Cl)(Cl)CC3C1(Cl)C2(Cl)Cl
> <INCHI_IDENTIFIER>
InChI=1S/C10H6Cl8/c11-5-6(12)9(16)4-2-7(13,14)1-3(4)8(5,15)10(9,17)18/h3-4H,1-2H2
> <INCHI_KEY>
JBZJEPYXXVKOKF-UHFFFAOYSA-N
> <FORMULA>
C10H6Cl8
> <MOLECULAR_WEIGHT>
409.76
> <EXACT_MASS>
405.7977718
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
32.703807302895214
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,4,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^{2,6}]dec-8-ene
> <ALOGPS_LOGP>
6.14
> <JCHEM_LOGP>
5.334586645333333
> <ALOGPS_LOGS>
-6.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
81.77799999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.04e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,4,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^{2,6}]dec-8-ene
> <JCHEM_VEBER_RULE>
1
$$$$