Table 2.

CSP3 results for all compounds in the PATENTS database.^[a]

Experiment	Unconstrained descriptors	Descriptors unchanged	# of samples	Mean CSP3 change [%]	ΔT m [°C] for 10 % increase of CSP3	±SEM [°C]
1	CSP3	nRot Halogen Donors Acceptors logP calc	29 874	8	−7.3	5.6
2	CSP3 nRot	Halogen Donors Acceptors logP calc	80 284	8	−14	3.5
3	CSP3 Halogen	nRot Donors Acceptors logP calc	46 893	8	−8.6	4.3
4	CSP3 Donors	nRot Halogen Acceptors logP calc	38 154	8	−13	5.2
5	CSP3 Acceptors	nRot Halogen Donors logP calc	45 495	8	−12	4.7
6	CSP3 logP calc	nRot Halogen Donors Acceptors	49 267	9	−8.5	4.1
7	CSP3 nRot Halogen Donors Acceptors logP calc	n.a.	641 192	10	−19	1

[a] p values: <0.0001. The CSP3 fraction was considered to have changed when the difference was ≥2 % (0.02). logP _calc was considered to be constrained if the change was ≤0.5. n.a.: not available.