/// <summary>
/// PubChem-Compound CID 138898 CC12CC3(SC(S1)(CC(S2)(S3)C)C)C
/// </summary>
// @cdk.inchi InChI=1S/C10H16S4/c1-7-5-8(2)13-9(3,11-7)6-10(4,12-7)14-8/h5-6H2,1-4H3
private IAtomContainer CID138898()
{
var m = new AtomContainer();
IAtom[] as_ = new IAtom[] { new Atom("C"), new Atom("C"), new Atom("C"), new Atom("C"), new Atom("S"),
new Atom("C"), new Atom("S"), new Atom("C"), new Atom("C"), new Atom("S"), new Atom("S"),
new Atom("C"), new Atom("C"), new Atom("C"), };
IBond[] bs = new IBond[] { new Bond(as_[1], as_[0]), new Bond(as_[2], as_[1]), new Bond(as_[3], as_[2]),
new Bond(as_[4], as_[3]), new Bond(as_[5], as_[4]), new Bond(as_[6], as_[5]), new Bond(as_[6], as_[1]),
new Bond(as_[7], as_[5]), new Bond(as_[8], as_[7]), new Bond(as_[9], as_[8]), new Bond(as_[9], as_[1]),
new Bond(as_[10], as_[8]), new Bond(as_[10], as_[3]), new Bond(as_[11], as_[8]), new Bond(as_[12], as_[5]),
new Bond(as_[13], as_[3]), };
m.SetAtoms(as_);
m.SetBonds(bs);
return(m);
}
// @cdk.inchi InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2
public IAtomContainer Decahydronaphthalene()
{
IAtom[] atoms = new IAtom[] { new Atom("C"), new Atom("C"), new Atom("C"), new Atom("C"), new Atom("C"),
new Atom("C"), new Atom("C"), new Atom("C"), new Atom("C"), new Atom("C"), };
IBond[] bonds = new IBond[] { new Bond(atoms[0], atoms[1], BondOrder.Single), new Bond(atoms[0], atoms[5], BondOrder.Single),
new Bond(atoms[1], atoms[2], BondOrder.Single), new Bond(atoms[2], atoms[3], BondOrder.Single),
new Bond(atoms[3], atoms[4], BondOrder.Single), new Bond(atoms[6], atoms[5], BondOrder.Single),
new Bond(atoms[5], atoms[4], BondOrder.Single), new Bond(atoms[4], atoms[7], BondOrder.Single),
new Bond(atoms[6], atoms[9], BondOrder.Single), new Bond(atoms[7], atoms[8], BondOrder.Single),
new Bond(atoms[8], atoms[9], BondOrder.Single), };
var mol = new AtomContainer();
mol.SetAtoms(atoms);
mol.SetBonds(bonds);
return(mol);
}
/// <summary>
/// CC1=CC=C(C=C1)N(C2CC2)C3CC3
/// </summary>
// @cdk.inchi InChI=1S/C13H17N/c1-10-2-4-11(5-3-10)14(12-6-7-12)13-8-9-13/h2-5,12-13H,6-9H2,1H3
private IAtomContainer CID57170558()
{
var m = new AtomContainer();
IAtom[] as_ = new IAtom[] { new Atom("C"), new Atom("C"), new Atom("C"), new Atom("C"), new Atom("C"),
new Atom("C"), new Atom("C"), new Atom("N"), new Atom("C"), new Atom("C"), new Atom("C"),
new Atom("C"), new Atom("C"), new Atom("C"), };
IBond[] bs = new IBond[] { new Bond(as_[1], as_[0]), new Bond(as_[2], as_[1], BondOrder.Double), new Bond(as_[3], as_[2]),
new Bond(as_[4], as_[3], BondOrder.Double), new Bond(as_[5], as_[4]), new Bond(as_[6], as_[5], BondOrder.Double),
new Bond(as_[6], as_[1]), new Bond(as_[7], as_[4]), new Bond(as_[8], as_[7]), new Bond(as_[9], as_[8]),
new Bond(as_[10], as_[9]), new Bond(as_[10], as_[8]), new Bond(as_[11], as_[7]), new Bond(as_[12], as_[11]),
new Bond(as_[13], as_[12]), new Bond(as_[13], as_[11]), };
m.SetAtoms(as_);
m.SetBonds(bs);
return(m);
}
