Mrv1652309112118272D
18 20 0 0 0 0 999 V2000
2.4816 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0210 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 1.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0210 2.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 3.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 3.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7671 2.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2721 2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2721 1.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7671 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 2.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2680 4.1034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2089 2.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2089 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5201 -0.5693 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 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
11 12 2 0 0 0 0
1 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
9 14 1 0 0 0 0
8 15 1 0 0 0 0
6 16 1 0 0 0 0
16 17 2 0 0 0 0
3 17 1 0 0 0 0
2 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0256138
> <DATABASE_NAME>
hmdb
> <SMILES>
ClC1CC2=CC=C(C=C2)C(Cl)CC2=CC=C1C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C16H14Cl2/c17-15-9-11-1-5-13(6-2-11)16(18)10-12-3-7-14(15)8-4-12/h1-8,15-16H,9-10H2
> <INCHI_KEY>
VRBFTYUMFJWSJY-UHFFFAOYSA-N
> <FORMULA>
C16H14Cl2
> <MOLECULAR_WEIGHT>
277.19
> <EXACT_MASS>
276.0472559
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
27.756821705490484
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,8-dichlorotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene
> <ALOGPS_LOGP>
5.19
> <JCHEM_LOGP>
5.320286962000001
> <ALOGPS_LOGS>
-6.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
77.80940000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.81e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,8-dichlorotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene
> <JCHEM_VEBER_RULE>
1
$$$$