Table 6.

Differences in solubility values between the Solubility Challenge and the Huuskonen Datasets

SMILES	Sol Chal	Huusk
CCN(CC)CCNC(C1=C(C=CC=C2)C2=NC(OCCCC)=C1)=O	−4.39	−3.70
CC/C(C1=CC=C(O)C=C1)=C(C2=CC=C(O)C=C2)/CC	−4.43	−4.35
O=S1(C2=CC(S(N)(=O)=O)=C(Cl)C=C2NCN1)=O	−3.68	−2.62
CN(C)CCCN1C2=C(C=CC=C2)CCC3=C1C=CC=C3	−4.11	−4.19
COC1=CC=C2C(C(CC(O)=O)=C(C)N2C(C3=CC=C(Cl)C=C3)=O)=C1	−2.94	−4.62
CCN(CC)CC(NC1=C(C)C=CC=C1C)=O	−1.87	−1.76
NC1=CC=C(S(NC2=NC(C)=CC=N2)(=O)=O)C=C1	−3.12	−2.85
CC1=CC=C(S(NC(NCCCC)=O)(=O)=O)C=C1	−3.46	−3.39