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LiProS

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test · 29 rows

code_name string	SMILES string	response int64	Dipole module/D float64	Total dispersion C8 float64	Total FOD float64	SPS float64	Chi4v float64	PEOE_VSA10 float64	PEOE_VSA13 float64	PEOE_VSA14 float64	PEOE_VSA2 float64	PEOE_VSA4 float64	PEOE_VSA5 float64	PEOE_VSA8 float64	SMR_VSA10 float64	SMR_VSA2 float64	SMR_VSA4 float64	SMR_VSA9 float64	SlogP_VSA12 float64	SlogP_VSA3 float64	SlogP_VSA7 float64	TPSA float64	EState_VSA2 float64	EState_VSA8 float64	VSA_EState10 float64	VSA_EState4 float64	VSA_EState5 float64	VSA_EState6 float64	VSA_EState7 float64	NumAliphaticCarbocycles float64	NumAliphaticHeterocycles float64	NumAliphaticRings float64	NumAromaticHeterocycles float64	NumHAcceptors float64	NumSaturatedHeterocycles float64	NumSaturatedRings float64	RingCount float64	fr_Al_OH float64	fr_Ar_N float64	fr_Ar_NH float64	fr_COO float64	fr_HOCCN float64	fr_NH0 float64	fr_NH1 float64	fr_NH2 float64	fr_Ndealkylation1 float64	fr_Ndealkylation2 float64	fr_alkyl_halide float64	fr_bicyclic float64	fr_ester float64	fr_halogen float64	fr_imidazole float64	fr_piperdine float64	fr_piperzine float64	Set string	response_pred int64
187_954	C1OC2=C(O1)C=C(C(=C2)C(=O)O)N	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
264_Oxalic acid	C(=O)(C(=O)O)O	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
167_2151	CC(C)NC(CO)C(C1=CC=CC=C1)O	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
269_Salicylic acid	C1=CC=C(C(=C1)C(=O)O)O	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
234_Benzimidazole	C1=CC=C2C(=C1)NC=N2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
223_Alimemazine	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
70_Salicylic acid	C1=CC=C(C(=C1)C(=O)O)O	1	2.617563	637,826.8746	0.463288	27.8	2.354117	5.817221	1.4312	5.969305	9.003436	0	0	32.845045	33.967155	1.4312	0	0	0	15.594106	0	54.37	0	5.108808	0	-6.763578	-3.7734	-9.915332	-6.932825	1	0	1	0	3	0	0	3	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	0	0	Test	1
38_Morphine sulfate	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O	1	2.124143	267,706.8156	0.159848	27.294118	1.13589	5.749512	1.4312	5.969305	4.794537	0	0	5.483034	16.741754	1.4312	0	5.749512	0	4.794537	0	46.53	0	9.845671	0	-1.181445	-6.395535	-6.096228	0	0	0	0	0	3	0	0	2	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	Test	0
156_1774	CC(C)C(C)NC(CO)C(C1=CC=CC=C1)O	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
108_Mefenamic acid	CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C	1	4.080192	97,416.41418	0.098468	28.636364	0.397035	10.212335	1.4312	5.969305	4.794537	0	0	20.981265	5.969305	1.4312	5.719717	0	0	11.167462	4.235526	92	4.977003	10.092787	0	-1.618215	-1.889231	-3.379144	-4.997238	0	0	0	1	4	0	0	1	0	2	1	1	0	1	1	1	0	0	0	0	0	0	1	0	0	Test	1
151_15421	C1COC(C2=CC=CC=C21)C3CSC(=N3)N	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
16_Debrisoquine	C1CN(CC2=CC=CC=C21)C(=N)N	0	0.829452	225,191.9156	0.087123	35.642857	0.598607	1.370759	0	0	4.89991	0	6.399402	18.354719	0	0	0	12.319836	0	6.372925	0	3.24	0	0	0	-1.339345	1.472388	-9.622667	-2.569032	0	0	0	0	1	0	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	Test	1
194_BAS85763	C1=CC(=CC=C1C(=O)O)OC2=CC=C(C=C2)C(=O)O	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
186_954	C1OC2=C(O1)C=C(C(=C2)C(=O)O)N	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
259_o-phthalic acid	C1=CC=C(C(=C1)C(=O)O)C(=O)O	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
49_Probenecid	CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O	1	4.322996	289,844.0273	0.204005	32.294118	0.657662	6.558985	0	5.969305	0	0	0	28.633349	11.656692	0	0	0	0	4.736863	2.823684	55.56	5.719717	4.736863	0	-2.558612	-2.12243	-4.759299	0	0	0	0	0	4	0	0	1	0	0	0	0	0	1	0	1	1	0	0	0	1	0	0	0	0	Test	0
17_Deprenyl	CC(CC1=CC=CC=C1)N(C)CC#C	1	1.344396	436,413.215	0.158519	37.55	1.585575	1.411842	0	0	0	0	0	35.691493	11.374773	0	0	0	0	12.74585	1.411842	15.27	4.89991	0	0	-5.335012	0	-9.810108	-11.535542	0	1	1	0	2	0	0	3	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	Test	1
27_Fluvastatin	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F	1	5.914415	687,502.6923	0.351334	39.384615	1.691015	5.817221	0	0	4.794537	0	0	49.143349	17.384185	1.4312	0	0	11.60094	5.601051	5.022633	40.54	0	5.108808	5.768353	-7.433637	-4.191361	-11.388166	-18.136971	0	1	1	0	3	1	1	3	1	0	0	0	0	1	0	0	0	1	0	0	0	2	0	1	0	Test	1
158_1774	CC(C)C(C)NC(CO)C(C1=CC=CC=C1)O	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
97_Naproxen	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	1	5.5	881,753.7412	0.3497	39.366667	3.045707	0	0	6.176299	4.89991	13.171245	0	70.704262	23.136658	1.4312	0	0	11.761885	6.176299	0	29.95	16.661795	5.108808	0.036695	-5.061497	0	-9.789917	-10.520752	0	2	2	0	5	1	1	4	1	0	0	0	1	3	0	0	0	0	3	2	0	3	0	0	1	Test	0
233_Benzimidazole	C1=CC=C2C(=C1)NC=N2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
210_nor-Fluoxetine	C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
169_2151	CC(C)NC(CO)C(C1=CC=CC=C1)O	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
174_703	CC(CC1=CC=C(C=C1)F)NC	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
215_Quinacainol	CC(C)(C)C1=NC2=CC=CC=C2C(=C1)C(CCC3CCNCC3)O	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1
57_Serotonin	C1=CC2=C(C=C1O)C(=CN2)CCN	1	6.34888	370,613.2153	0.080365	35.166667	1.079477	1.411842	0	0	4.71512	0	0	34.651241	15.710677	1.4312	0	0	0	10.023291	2.823684	78.43	0	5.108808	0	-3.109321	0	-10.477951	-7.947423	0	0	0	0	4	0	0	1	1	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	Test	1
71_Salicylic acid	C1=CC=C(C(=C1)C(=O)O)O	1	4.228762	396,576.6037	0.205585	29.428571	1.633345	0	7.338379	5.969305	9.589074	0	0	16.733872	17.563871	1.4312	0	0	0	11.291397	0	57.61	4.89991	5.108808	0	-3.992576	-7.068298	-8.661439	0	0	1	1	0	3	0	0	3	0	0	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	Test	1
81_Diflunisal	C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O	1	3.327	101,390.0373	0.0856	29.272727	0.666062	5.749512	5.90718	0	4.794537	0	0	0	11.594566	0	0	5.749512	0	4.794537	1.411842	38.33	5.309813	4.736863	0	-0.485069	-1.888305	-2.475338	0	0	1	1	0	2	0	0	2	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	Test	1
123_Sulindac	CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Test	1

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