Datasets:

scikit-fingerprints
/

ASAP_OpenADMET_HLM

Molecule name stringlengths 12 12	SMILES stringlengths 32 101	HLM float64 0 1.62k
ASAP-0031351	CN(C1=CC=C2CNCC2=C1)[C@H](C(=O)NCC(F)F)C1=CC(Cl)=CC(C2CC2)=C1	17.1
ASAP-0031265	N#CC1=CC2=C(C=C1NC(=O)C1=CC(F)=CC3=C1C=NN3)CNC2	16.7
ASAP-0031004	O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC(C2=CNN=C2)=C1	36.3
ASAP-0030761	COCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1	19.7
ASAP-0030792	O=C(NC1=CC(Br)=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2	13.6
ASAP-0030826	CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2	23.2
ASAP-0030085	O=C(NC1=CC2=C(C=C1Br)CNC2)C1=CC(F)=CC2=C1C=NN2	11.4
ASAP-0030028	O=C(NC1=CC=C2CNCC2=C1)C1=CC=CC2=C1C=C(C(F)(F)F)N2	14.1
ASAP-0029521	CC1=C(C(=O)NC2=CC([C@H]3CCOC3)=CC=N2)C=C(C2CC2)N1C	57.7
ASAP-0029352	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1N=C(C1=CC=CC=C1)N2	12.8
ASAP-0028904	N#C[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2	10.3
ASAP-0027928	O=C(NC1=CC(Cl)=CC([C@H]2CN(CC3=CC=CC=C3)C[C@@H]2C2=CC=CC(C3=NNN=N3)=C2)=C1)OCC1=CC=CC=C1	46.3
ASAP-0027983	C=CC[C@H](NC1=CC=C(C2=NNN=N2)C=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1	10.1
ASAP-0027872	CCN1C(C)=NN=C1SC1=CC(C)=NC2=NC=NN12	16.5
ASAP-0027864	CC1=NC2=NC=NN2C(SC2=NN=C(C)O2)=C1	182
ASAP-0027845	COC1=CC=C(C2=NN=C(SC3=CC(C)=NC4=NC=NN34)O2)C=C1	141
ASAP-0027823	C=CC[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1	65.5
ASAP-0027763	C1=CC=C(C2=NC3=NC=NN3C(SC3=NN=C(N4CCOCC4)S3)=C2)C=C1	290
ASAP-0027741	N#C[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1	13.6
ASAP-0027804	N#C[C@H](NC1=CC=CC(C(=O)O)=C1)C1=CC(Cl)=CC2=C1C=NN2	12
ASAP-0027762	CNCC1=NC2=NC=NN2C(SC2=NN=C(C3=CC=C(Cl)C=C3)N2C)=C1	0
ASAP-0027759	CNC(=O)[C@H](NC1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1)C1=CC=CC(C2=NNN=N2)=C1	21.3
ASAP-0027553	C1=CC=C(C2=NC3=NN=CN3C(SC3=NC(C4=CC=CC=N4)=NO3)=C2)C=C1	0
ASAP-0023327	CCN1C(C)=NN=C1SC1=CC(C2=CC=CC=C2)=NC2=NC=NN12	35.1
ASAP-0023517	ClC1=CC=C(C2=CN=C(SC3=CC(C4=CC=CC=C4)=NC4=NN=CN34)O2)C=C1	25.2
ASAP-0023274	O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=CC(N3N=NNC3=O)=C2)=C1)OCC1=CC=CC=C1	11.2
ASAP-0023249	O=C(N[C@H]1[C@H]2CCCCC[C@H]2[C@H]1C(=O)NC1=CC=CC(C2CCNCC2)=C1)OCC1=CC=CC=C1	31.3
ASAP-0023266	CC[C@H](CC1=NN=NN1)C1=CC=C(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)C=C1	24.9
ASAP-0022872	CN1C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)=NN=C1C1=CC=NC=C1	174
ASAP-0022831	C1=CC=C(C2=NC3=NC=NN3C(SC3=NC=CO3)=C2)C=C1	332
ASAP-0022679	CC(C)COC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12	41.1
ASAP-0022579	CC(C)COC1=CC=C2C(OCCCC3=CC(C(=O)N(C)C)=NO3)=NOC2=C1	95.1
ASAP-0022881	CC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)N2C)C=C1	238
ASAP-0021312	CN(C)C(=O)C1=NOC(CCCOC2=CC=C3C(OCC4CC4)=NOC3=C2)=C1	35.5
ASAP-0021658	CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12	31.2
ASAP-0021134	CCOC1=NOC2=C(C)C(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12	97.1
ASAP-0021262	CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=C(C)C=C12	46.4
ASAP-0021070	C#CCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1	60.4
ASAP-0021039	NCC1=CC=CC([C@H]2C[C@@H]2C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1	11.4
ASAP-0020849	NCC1=CC=CC(NC(=O)C2=CC(Cl)=CC(CN)=C2)=C1	21
ASAP-0020936	CN(C)C(=O)C1=NOC(CCCOC2=CC=CC(F)=C2)=C1	46.6
ASAP-0020930	O=C1NC(=O)[C@H](CC2=NC3=C(COCC3)S2)C2=CC=CC=C12	20.3
ASAP-0020875	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1COCCC1=CC(C(=O)N(C)C)=NO1	36.5
ASAP-0020904	C#CCCCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1	79.9
ASAP-0020843	CN(C)C(=O)C1=NOC(CCCOC2=CC=C(F)C=C2)=C1	42.6
ASAP-0020827	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=NC=C2)=NO1	19.6
ASAP-0020873	CN(C)C(=O)C1=NOC(CCCOC2=CC=C(C3=NOC(C4CC4)=N3)C=C2)=C1	29.8
ASAP-0020915	O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=C3CNCC3=C2)=C1)OCC1=CC=CC=C1	12.7
ASAP-0017673	O=C(O)C1=CC(Cl)=CC=C1S(=O)(=O)NC1CCN(C2=NC(C3CC3)=CC(C(F)(F)F)=N2)CC1	26.3
ASAP-0017622	CN(C)C(=O)C1=NOC(CCCN2C=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1	28.9
ASAP-0017652	CN(C)C(=O)C1=NOC(CCCN2C=CC3=NC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1	51.3
ASAP-0017692	NCCC1=CC=C(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)C=C1	17.5
ASAP-0017520	CC1=CC(OCC2=CC=CC=C2)=CC=C1NS(=O)(=O)C1=CC=C(Cl)C=C1C(=O)O	22.3
ASAP-0017501	CCOC1=CC=CC(C2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3C(=O)O)C=C2)=C1	119
ASAP-0017573	O=C(O)C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(C2=CC=CC=C2Cl)C=C1	343
ASAP-0017585	O=C(O)C1=CC(Cl)=C(F)C=C1S(=O)(=O)NC1=CC=C(OC2=CC=CC=C2Cl)C=C1	67.4
ASAP-0017583	NCC1=CC=CC(NC(=O)C[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C(Br)=C2)=C1	12.4
ASAP-0017436	CCOC1=NOC2=CC(OCCC3CCN(C4=CC=C(C)N=N4)CC3)=CC=C12	41.7
ASAP-0017442	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC2=CC=CC=C2N1	11
ASAP-0017444	COC1=CC=C2NC(CCCOC3=CC=C(C4=NOC(C(F)(F)F)=N4)C=C3C)=NC2=N1	30.5
ASAP-0017438	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=CN=C2)=NO1	16.6
ASAP-0017437	CN(C)C(=O)C1=NOC(CCCOC2=CC=C3CCCCC3=C2F)=C1	166
ASAP-0017441	CCOC(=O)C1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1	708
ASAP-0017292	CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)O1	16.6
ASAP-0017304	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CC=N1	10.7
ASAP-0017297	CN(C)C(=O)C1=NOC(CCCN2N=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1	14.7
ASAP-0017287	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CN=C1	14.9
ASAP-0017295	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CSN=N1	27.5
ASAP-0017294	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN=CO1	10.5
ASAP-0017306	CC1=CC=NC=C1CCCOC1=CC=C(C2=NOC(C(F)(F)F)=N2)C=C1C	13.1
ASAP-0017290	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=NC=C1	10.9
ASAP-0017288	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N(C)C)=NO1	11
ASAP-0017296	CC1=NC(C2=CC=C(OCCCCCN3CCN(C4=CC=NC(N)=C4)C3=O)C=C2)=NO1	32.8
ASAP-0017289	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN(C)N=C1	18.1
ASAP-0017308	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCOCC2)=NO1	18.5
ASAP-0017298	CCON=CC1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1	17.7
ASAP-0017309	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1CCOCC1=CC(C(=O)N(C)C)=NO1	48.4
ASAP-0017037	O=C1NC(=O)[C@@H](CC2=CC=C3OCOC3=C2)C2=CC=CC=C12	32.4
ASAP-0016818	CC(C)CNC(=O)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1	198
ASAP-0016843	O=C(NCC(F)(F)F)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1	70
ASAP-0016784	NCC1=CC=CC(NC(=O)C2=CC(OCC3=CC=CC=C3)=CC=C2CNC(=O)OCC2=CC=CC=C2)=C1	21
ASAP-0016778	NCC1=CC=CC(NC(=O)CN(C(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1	11
ASAP-0016768	CC1=CC(C2=CC=C([C@H](NC(=O)OCC3=CC=CC=C3)C(=O)NC3=CC=CC(CN)=C3)C=C2)=CS1	29.5
ASAP-0016664	O=C1NC(=O)[C@H](CC2=CC=CC(Cl)=C2)C2=CC=CC=C12	170
ASAP-0016554	NCC1=CC=CC(NC(=O)C[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1	17
ASAP-0016445	CC1=CC(NC(=O)NC2=CNC(=O)C3=CC=C(F)C=C23)=NO1	12.5
ASAP-0016345	O=C1C2=CC=CC=C2[C@H](CC2=CC=C(O)C=C2)C(=O)N1CC1=CC=C2OCOC2=C1	421
ASAP-0016386	NCC1=CC=CC(CNC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1	3.89
ASAP-0016242	NCC1=CC=CC(NC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C(C2CCC2)C2CCC2)=C1	12.6
ASAP-0016236	C1=CC=C2SC(C3CCN(CC4=CNC5=CC=CC=C45)CC3)=NC2=C1	38.1
ASAP-0016130	O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC(Cl)=CC=C12	11.4
ASAP-0016121	NCC1=CC=CC(NC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2CCCCC2)=C1	5.29
ASAP-0016304	CC1=NOC(CCCOC2=C(C)C=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=C1	11.6
ASAP-0015912	COC1=CC=CC=C1NC(=O)NC1=CNC(=O)C2=CC=CC=C12	16.5
ASAP-0015925	CNC(=O)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1	71.3
ASAP-0014722	C[C@H](C(=O)O)[C@@H](NC(=O)C1=NC=NC2=C1C=CN2)C1=CC=C(Br)C=C1	3
ASAP-0015892	CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC1=CC=C(CN)C=C1)C1=CC=C(OCC2=CC=CC=C2)C=C1	56
ASAP-0015682	O=C(O)C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1	155
ASAP-0015381	COC1=CC=C([C@H](CC2=NN=NN2)NC(=O)C2=NC=NC3=C2C=CN3)C=C1	2
ASAP-0015396	C1=CC=C2C(CN3CCC(C4=CNC5=CC=CN=C45)CC3)=CNC2=C1	16

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ASAP-OpenADMET HLM

ASAP_OpenADMET_HLM dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [1] [2] [3]. It is intended to be used through scikit-fingerprints library.

The task is to predict HLM (human liver microsomal intrinsic clearance in uL/min/mg) of molecules.

Characteristic	Description
Tasks	1
Task type	regression
Total samples	407
Recommended split	time
Recommended metric	MAE

References

[1] ASAP Discovery "ASAP Discovery x OpenADMET Antiviral Drug Discovery Challenge" https://polarishub.io/blog/antiviral-competition

[2] Chodera et al. "The ASAP Discovery Antiviral Drug Discovery Challenge" https://doi.org/10.26434/chemrxiv-2025-zd9mr

[3] MacDermott-Opeskin, Hugo, et al. "A computational community blind challenge on pan-coronavirus drug discovery data" J. Chem. Inf. Model. 2026, 66, 6, 3129-3149 https://doi.org/10.1021/acs.jcim.5c02106

Downloads last month: 56

Size of downloaded dataset files:

34.3 kB

Size of the auto-converted Parquet files:

13.7 kB

Number of rows:

407