Datasets:

scikit-fingerprints
/

ExpansionRx_OpenADMET_KSOL

Molecule name stringlengths 9 9	SMILES stringlengths 22 138	KSOL float64 0 330
E-0010347	Cc1c2ccncc2cc2c3cc(OCCN(C)C)ccc3n(C)c12	121
E-0010464	COc1ccc2c(c1)c1cc(C(=O)NCCCN(C)C)nc(C)c1n2C	182
E-0010481	Cc1nc(C(=O)NCCCN(C)C)cc2c3cc(OCCCN(C)C)ccc3n(C)c12	203
E-0010482	Cc1nc(C(=O)NCCN(C)C)cc2c3cc(OCCCN(C)C)ccc3n(C)c12	224
E-0010519	CN(C)CCCNC(=O)c1cc2c3cc(OCCCN(C)C)ccc3n(C)c2cn1	180
E-0010520	CN(C)CCCOc1ccc2c(c1)c1cc(C(=O)NCCN(C)C)ncc1n2C	194
E-0010559	CNC(=O)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C	12.5
E-0010561	COc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C	157
E-0010562	Cc1c2ccncc2cc2c3cc(OCCN4CCCCC4)ccc3n(C)c12	140
E-0010567	Cc1c2ccncc2cc2c3cc(OCCN)ccc3n(C)c12	156
E-0010569	Cc1c2ccncc2cc2c3cc(OCCN4CCN(C)CC4)ccc3n(C)c12	237
E-0010578	CCN(CC)CCOc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C	245
E-0010604	Cc1c2ccncc2cc2c3cc(OC[C@H]4CCCN4)ccc3n(C)c12	174
E-0010611	Cc1c2ccncc2cc2c3cc(OC[C@@H]4CCCN4)ccc3n(C)c12	227
E-0010625	Cc1c2ccncc2cc2c3cc(OCC(=O)N(C)C)ccc3n(C)c12	7.73
E-0010627	Cc1nc(C(=O)NCCCN(C)C)cc2c3cc(OCCN4CCOCC4)ccc3n(C)c12	150
E-0010656	CCn1c2ccc(OCC3=NCCN3)cc2c2cc3cnccc3c(C)c21	202
E-0010660	Cc1c2ccncc2cc2c3cc(OCC4=NCCN4C)ccc3n(C)c12	74.7
E-0010662	Cn1c2ccc(OCCN3CCOCC3)cc2c2cc3cnccc3cc21	208
E-0010713	COCCNC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C	144
E-0010727	Cc1nc(C(N)=O)cc2c3cc(OCCN4CCOCC4)ccc3n(C)c12	14.5
E-0010730	Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3ccc(OCCCN4CCN(C)CC4)cc3n(C)c12	204
E-0010733	Cn1c2ccc(OCCN3CCOCC3)cc2c2cc3ncccc3cc21	107
E-0010734	CN(C)CCOc1ccc2c(c1)c1cc3ncccc3cc1n2C	223
E-0010736	Cc1c2ccncc2cc2c3cc(OCCN4CCC(O)CC4)ccc3n(C)c12	216
E-0010737	Cc1c2ccncc2cc2c3cc(OCCN4CCC(F)CC4)ccc3n(C)c12	135
E-0010738	Cc1c2ccncc2cc2c3cc(OC[C@H](C)N(C)C)ccc3n(C)c12	207
E-0010739	Cc1c2c(cc3c4cc(OCC5=NCCN5)ccc4n(C)c13)C(=O)NCC2	171
E-0010751	Cn1c2ccc(OCC3=NCCN3)cc2c2cc3cnccc3cc21	193
E-0010754	CN(C)CCOc1ccc2c(c1)c1cc3cnccc3cc1n2C	170
E-0010765	Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3c(OCCCN4CCN(C)CC4)cccc3n(C)c12	146
E-0010766	Cc1nc(C(N)=O)cc2c3cc(OCC4=NCCN4)ccc3n(C)c12	183
E-0010767	Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cnccc3nc21	168
E-0010776	Cn1c2ccc(OCCN3CCOCC3)cc2c2nc3cnccc3nc21	130
E-0010784	Cn1c2ccc(OCC(=N)N)cc2c2cc3cnccc3cc21	34.3
E-0010786	Cn1c2ccc(OCC3=NCCN3)cc2c2nc3cnccc3nc21	163
E-0010812	Cc1c2c(cc3c4cc(OCC5=NCCN5)ccc4n(C)c13)C(=O)N(C)CC2	152
E-0010975	CCn1c2ccc(OCC3=NCCN3)cc2c2cc3cnccc3cc21	147
E-0010994	Cn1c2ccc(OCC(=N)N)cc2c2cc3ncccc3cc21	78.3
E-0011026	COc1ccc(Nc2nccc(NCCc3ccncc3)n2)cc1	67.4
E-0011078	CN(C)CCCn1ccc2nc3ccc(OCC4=NCCN4)cc3c-2c1	207
E-0011079	c1cc2cc3[nH]c4ccc(OCC5=NCCN5)cc4c3cc2cn1	160
E-0011083	CNc1ccnc(N(CCc2cccnc2)c2ccnc(Nc3ccc(Cl)cc3)n2)n1	95.2
E-0011122	NC(=O)CN1C(=O)Cc2ccc(-c3ccccc3)cc21	40.4
E-0011133	CNc1ccnc(N(CCc2cccnc2)c2ccnc(Nc3ccc(OC)cc3)n2)n1	90.8
E-0011137	CNc1ccnc(N(CCc2ccncc2)c2ccnc(Nc3ccc(OC)cc3)n2)n1	97.2
E-0011166	Cc1c2cnccc2cc2c3cc(OCCN(C)C)ccc3n(C)c12	158
E-0011189	C[C@H](NC(=O)c1ccc2c(c1)c1cc(C(=O)N[C@@H](C)C(N)=O)ccc1n2C)C(N)=O	153
E-0011190	Cc1c2ccncc2cc2c3cc(OCC[C@@H](C)N)ccc3n(C)c12	182
E-0011191	COc1ccc2c(c1)c1cc(NC(=O)NCCN(C)C)nc(C)c1n2C	146
E-0011195	NC(=O)CCN1C(=O)Cc2c1ccc1ccccc21	189
E-0011210	Cc1c2ccncc2cc2c3cc(OCC[C@H](C)N)ccc3n(C)c12	165
E-0011212	Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(OCC(N)=O)ccc3n(C)c12	196
E-0011213	Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(OC[C@H](C)N)ccc3n(C)c12	218
E-0011214	CC(=O)N[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C	74.3
E-0011216	NC(=O)Cn1ccc2ccc(-c3ccccc3)cc21	42.2
E-0011217	Cc1nc(NC(=O)NCCN(C)C)cc2c3cc(OCC4=NCCN4)ccc3n(C)c12	214
E-0011219	Cc1c2ccncc2cc2c3cc(OCCC(C)(C)N)ccc3n(C)c12	231
E-0011225	Cc1nc(NC(=O)NCCN(C)C)cc2c3cc(OCC(N)=O)ccc3n(C)c12	167
E-0011226	CCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C	228
E-0011227	CN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C	204
E-0011232	CCCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C	153
E-0011233	COCCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C	167
E-0011234	Cc1c2ccncc2cc2c3cc(OC[C@H](C)NCC(F)F)ccc3n(C)c12	65.6
E-0011235	Cc1nc(C(N)=O)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12	190
E-0011236	Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)N)ccc3n(C)c12	111
E-0011240	Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CN)ccc3n(C)c12	173
E-0011241	Cn1c2ccc(OCC3=NCCN3)cc2c2cc(C(N)=O)ccc21	211
E-0011242	Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CN)ccc3n(C)c12	210
E-0011243	Cc1c2ccncc2cc2c3cc(OC[C@H](C)NC(C)C)ccc3n(C)c12	206
E-0011247	C[C@H](N)COc1ccc2c(c1)c1cc(C(N)=O)ccc1n2C	212
E-0011249	Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)N)ccc3n(C)c12	176
E-0011250	Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)O)ccc3n(C)c12	144
E-0011251	Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CN(C)C)ccc3n(C)c12	232
E-0011252	Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)O)ccc3n(C)c12	83.9
E-0011253	C[C@H](N)COc1ccc2c(c1)c1nc3cnccc3nc1n2C	228
E-0011255	COC[C@H](C)NC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C	125
E-0011256	Cn1c2ccc(OCC(N)=O)cc2c2nc3cnccc3nc21	0.19
E-0011259	NCCCNc1nc(NC(=O)OCCCN)cc2c(-c3ccnc(N4CCNCC4)c3)cccc12	174
E-0011261	Cc1nc(CCC(=O)Nc2ccccn2)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12	215
E-0011262	Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CO)ccc3n(C)c12	123
E-0011264	Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CO)ccc3n(C)c12	91.1
E-0011265	Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3ccccc3n(C)c12	132
E-0011266	Cc1nc(CCCNc2ccccn2)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12	186
E-0011267	C[C@H](N)COc1ccc2c(c1)c1ccc(-c3cccnc3)cc1n2C	151
E-0011270	C[C@H](N)COc1ccc2c(c1)c1cc(-c3ccncc3)ccc1n2C	23.3
E-0011271	Cc1c2ccccc2cc2c3cc(OCC4=NCCN4)ccc3n(C)c12	24.9
E-0011276	C[C@H](N)COc1ccc2c(c1)c1ccc(-c3ccncc3)cc1n2C	146
E-0011277	Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)N(C)C)ccc3n(C)c12	152
E-0011278	Cn1c2ccc(OCC(N)=O)cc2c2ccc(-c3ccncc3)cc21	174
E-0011279	Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CN(C)C)ccc3n(C)c12	171
E-0011282	Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3ccccc3nc21	157
E-0011283	CCN(CC)CCOc1ccc2c(c1)c1nc3cnccc3nc1n2C	190
E-0011285	Cc1c2ccncc2cc2c3cc(C(=O)NCC(N)=O)ccc3n(C)c12	3.28
E-0011286	Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n(C)c12	0.292
E-0011288	Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)C(N)=O)ccc3n(C)c12	6.22
E-0011289	COC(C)(C)CNC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C	71.6
E-0011290	CCN(CC)CCCOc1ccc2c(c1)c1nc3cnccc3nc1n2C	165
E-0011291	Cn1c2ccc(OCC(N)=O)cc2c2nc3cnccc3cc21	5.72
E-0011292	Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cnccc3cc21	131

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ExpansionRx-OpenADMET KSOL

KSOL dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through scikit-fingerprints library.

The task is to predict KSOL of molecules.

Characteristic	Description
Tasks	1
Task type	regression
Total samples	7298
Recommended split	time
Recommended metric	MAE

References

[1] OpenADMET team "Announcement 1: ExpansionRx-OpenADMET Blind Challenge" https://openadmet.ghost.io/expansionrx-openadmet-blind-challenge/

[2] HuggingFace Hub - ExpansionRx-OpenADMET challenge full dataset https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-data

Downloads last month: 62

Size of downloaded dataset files:

491 kB

Size of the auto-converted Parquet files:

203 kB

Number of rows:

7,298