Datasets:

liuganghuggingface
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molecular-datasets-index

Release v2026.10.22.3. Entry point for the molecular datasets collection: 251 datasets, of which 185 are published openly and 20 behind their noncommercial terms; the other 46 link to their original sources. Browse them at https://liugangcode.github.io/molecular-dataset-hub/.

index.json: every dataset with its Hugging Face repo and pinned revision, license and access, original sources, quality grade and tags, tables, splits, and targets (kind and units).
merged/<domain>/<category>.parquet: molecules of the published datasets in each category, deduplicated by canonical structure, with the datasets each comes from. Labels are not pooled.

from torch_molecule.datasets import list_datasets, load_dataset
list_datasets(category="adme", grade="ready")
data = load_dataset("moleculeace_chembl204_ki", split="train")

This index is licensed CC BY 4.0. Each dataset keeps its own license.

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Collection including liuganghuggingface/molecular-datasets-index

Molecular Datasets

Collection

Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 206 items • Updated 5 days ago

structure_key stringlengths 5 2.41k	smiles stringlengths 1 2.4k	components uint64 1 121	datasets listlengths 1 27	dataset_count int64 1 27
["OB(O)c1cc2ccc3cc(B(O)O)cc4ccc(c1)c2c34","COc1nc(Br)cc(Br)c1N"]	OB(O)c1cc2ccc3cc(B(O)O)cc4ccc(c1)c2c34	2	[ "vipea" ]	1
["OB(O)c1ccc(-c2ccc(B(O)O)s2)s1","Cc1cc(Br)c2ncc(Br)n2c1"]	OB(O)c1ccc(-c2ccc(B(O)O)s2)s1	2	[ "vipea" ]	1
["OB(O)c1ccc(B(O)O)cc1","CCCOc1c(Br)cc(C=CC(=O)O)cc1Br"]	OB(O)c1ccc(B(O)O)cc1	2	[ "vipea" ]	1
["OB(O)c1ccc(B(O)O)cc1","Fc1c(F)c(Br)c(F)c(F)c1Br"]	OB(O)c1ccc(B(O)O)cc1	2	[ "vipea" ]	1
["CC1(C)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21","Nc1c(Br)cnc(Cl)c1Br"]	CC1(C)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21	2	[ "vipea" ]	1
["O=S1(=O)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21","Brc1ccc2ccc3ccc(Br)nc3c2n1"]	O=S1(=O)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21	2	[ "vipea" ]	1
["Nc1ccc(NC(=O)c2ccc(NC(=O)c3ccc([Si](C)(C)c4ccc(C(=O)Nc5ccc(C()=O)cc5)cc4)cc3)cc2)cc1"]	Nc1ccc(NC(=O)c2ccc(NC(=O)c3ccc([Si](C)(C)c4ccc(C(=O)Nc5ccc(C()=O)cc5)cc4)cc3)cc2)cc1	1	[ "polyverse_bandgap_chain" ]	1
["CCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(O)cc3)c(OCCCCC)c2)cc1"]	CCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(O)cc3)c(OCCCCC)c2)cc1	1	[ "polyverse_bandgap_chain" ]	1
["Oc1cccc(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)c4cccc(Oc5nc()nc(Sc6ccccc6)n5)c4)cc3)cc2)c1"]	Oc1cccc(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)c4cccc(Oc5nc()nc(Sc6ccccc6)n5)c4)cc3)cc2)c1	1	[ "polyverse_bandgap_chain" ]	1
["CC(CCl)(CCl)COC(=O)c1ccc(C(=O)O)cc1"]	CC(CCl)(CCl)COC(=O)c1ccc(C(=O)O)cc1	1	[ "polyverse_bandgap_chain", "polyverse_charge_injection" ]	2
["Nc1ccc()cc1CO"]	Nc1ccc()cc1CO	1	[ "polyverse_bandgap_chain", "polyverse_charge_injection" ]	2
["C(=O)c1ccc(Nc2ccc()cc2)s1"]	C(=O)c1ccc(Nc2ccc()cc2)s1	1	[ "polyverse_atomization", "polyverse_electron_affinity", "polyverse_ionization" ]	3
["CCC1(COC)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C1"]	CCC1(COC)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C1	1	[ "omg_dft" ]	1
["COC1C2C3C(OC(=O)C(CCSCC(NC(=O)OC(C)(C)C)C(C)=O)NC(=O)OC(C)(C)C)C4C1C1(Cl)C2(Cl)C(OC)(OC)C3(Cl)C41Cl"]	COC1C2C3C(OC(=O)C(CCSCC(NC(=O)OC(C)(C)C)C(C)=O)NC(=O)OC(C)(C)C)C4C1C1(Cl)C2(Cl)C(OC)(OC)C3(Cl)C41Cl	1	[ "omg_dft" ]	1
["CC(C(N)=O)C(C)c1ccccc1C#N"]	CC(C(N)=O)C(C)c1ccccc1C#N	1	[ "omg_dft" ]	1
["CC(=O)C(C)C(C)c1ccoc1C"]	CC(=O)C(C)C(C)c1ccoc1C	1	[ "omg_dft" ]	1
["COc1nc(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(C)=O)ccc1F"]	COc1nc(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(C)=O)ccc1F	1	[ "omg_dft" ]	1
["COC(=O)c1ccc(OCc2ccc(C)cc2)c(C)c1"]	COC(=O)c1ccc(OCc2ccc(C)cc2)c(C)c1	1	[ "omg_dft" ]	1
["CNc1ccc(S(=O)c2ccc(NC(=O)Nc3ccc(Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1"]	CNc1ccc(S(=O)c2ccc(NC(=O)Nc3ccc(Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1	1	[ "omg_dft" ]	1
["COc1c(C)cc(Br)cc1COC(=O)c1ccc2cc(C(C)=O)ccc2c1"]	COc1c(C)cc(Br)cc1COC(=O)c1ccc2cc(C(C)=O)ccc2c1	1	[ "omg_dft" ]	1
["CNC1CC2CC(NC(=O)C(=O)N3CCC(C(C)=O)CC3)CC2C1"]	CNC1CC2CC(NC(=O)C(=O)N3CCC(C(C)=O)CC3)CC2C1	1	[ "omg_dft" ]	1
["CNc1c(F)cc(NC(=O)c2ccc(C(C)=O)cc2)cc1OC"]	CNc1c(F)cc(NC(=O)c2ccc(C(C)=O)cc2)cc1OC	1	[ "omg_dft" ]	1
["CCOC(=O)c1ccc(NC)c(NC(=O)c2ccc(C(=O)CSC(C)C(C)=O)cc2)c1F"]	CCOC(=O)c1ccc(NC)c(NC(=O)c2ccc(C(=O)CSC(C)C(C)=O)cc2)c1F	1	[ "omg_dft" ]	1
["COCCS(=O)(=O)CCCCS(=O)(=O)CCOC(=O)CN(CC(C)=O)N=Cc1cc(OC)ccc1OC"]	COCCS(=O)(=O)CCCCS(=O)(=O)CCOC(=O)CN(CC(C)=O)N=Cc1cc(OC)ccc1OC	1	[ "omg_dft" ]	1
["COc1ccc2nc(OC(=O)C(CCC(C)=O)NC(=O)c3ccccc3)cc(OC)c2c1"]	COc1ccc2nc(OC(=O)C(CCC(C)=O)NC(=O)c3ccccc3)cc(OC)c2c1	1	[ "omg_dft" ]	1
["CNCCSS(=O)CCNC(=O)CCC(NS(=O)(=O)c1ccc(C)cc1)C(C)=O"]	CNCCSS(=O)CCNC(=O)CCC(NS(=O)(=O)c1ccc(C)cc1)C(C)=O	1	[ "omg_dft" ]	1
["CCOC(=O)Cc1c(NC)ccc(C)c1NC(=O)c1ccccc1C(=O)OC(C)CCC(C)OC(=O)c1ccccc1C(C)=O"]	CCOC(=O)Cc1c(NC)ccc(C)c1NC(=O)c1ccccc1C(=O)OC(C)CCC(C)OC(=O)c1ccccc1C(C)=O	1	[ "omg_dft" ]	1
["COc1cc(OC(=O)NC2CCC(NC(C)=O)CC2)ccc1NC(=O)OC(C)(C)C"]	COc1cc(OC(=O)NC2CCC(NC(C)=O)CC2)ccc1NC(=O)OC(C)(C)C	1	[ "omg_dft" ]	1
["CCC(OC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2)cc1)c1ccc(OC)cc1OC"]	CCC(OC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2)cc1)c1ccc(OC)cc1OC	1	[ "omg_dft" ]	1
["COCCCNC(=O)CCC(=O)NCCCOC(=O)CN(CC(C)=O)N=Cc1cccc(OC)c1OC"]	COCCCNC(=O)CCC(=O)NCCCOC(=O)CN(CC(C)=O)N=Cc1cccc(OC)c1OC	1	[ "omg_dft" ]	1
["COCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O)NC(CC(C)C)CC(C)C"]	COCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O)NC(CC(C)C)CC(C)C	1	[ "omg_dft" ]	1
["CCC(C)COCc1cccc(C#N)c1"]	CCC(C)COCc1cccc(C#N)c1	1	[ "omg_dft" ]	1
["CNNc1ccc(S(=O)(=O)c2ccc(NNC(=O)C3NC(C(C)=O)C(C)(C)S3)cc2)cc1"]	CNNc1ccc(S(=O)(=O)c2ccc(NNC(=O)C3NC(C(C)=O)C(C)(C)S3)cc2)cc1	1	[ "omg_dft" ]	1
["CC=CC1CC(C)C(C2(C(C)=O)CC2)C1"]	CC=CC1CC(C)C(C2(C(C)=O)CC2)C1	1	[ "omg_dft" ]	1
["CC=CCOC1(OCC)CCCCC1"]	CC=CCOC1(OCC)CCCCC1	1	[ "omg_dft" ]	1
["Cc1cc(CC(=O)O)c(C)cc1F"]	Cc1cc(CC(=O)O)c(C)cc1F	1	[ "omg_dft" ]	1
["CNc1c(F)ccc(C(C)=O)c1NC(=O)NCCCCCCCCNC(C)=O"]	CNc1c(F)ccc(C(C)=O)c1NC(=O)NCCCCCCCCNC(C)=O	1	[ "omg_dft" ]	1
["CNc1ccc(NC(=O)NCCCCNC(C)=O)n1C"]	CNc1ccc(NC(=O)NCCCCNC(C)=O)n1C	1	[ "omg_dft" ]	1
["CNc1ccc(C)cc1NC(=O)NC1CCC(NC(C)=O)CC1"]	CNc1ccc(C)cc1NC(=O)NC1CCC(NC(C)=O)CC1	1	[ "omg_dft" ]	1
["COc1cc(Br)cc(C(=O)Oc2cc(Br)cc(C(C)=O)c2C#N)c1C#N"]	COc1cc(Br)cc(C(=O)Oc2cc(Br)cc(C(C)=O)c2C#N)c1C#N	1	[ "omg_dft" ]	1
["COc1ccc(C(=O)Oc2ccc(C(C)=O)c3ccccc23)c2ccccc12"]	COc1ccc(C(=O)Oc2ccc(C(C)=O)c3ccccc23)c2ccccc12	1	[ "omg_dft" ]	1
["COCCSCSCCOC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O"]	COCCSCSCCOC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O	1	[ "omg_dft" ]	1
["COCCN(CCOC(=O)COCCOCCOCCOCCOCC(C)=O)C(=S)NC(=O)c1ccccc1"]	COCCN(CCOC(=O)COCCOCCOCCOCCOCC(C)=O)C(=S)NC(=O)c1ccccc1	1	[ "omg_dft" ]	1
["COCCN(CCOC(=O)C(=NNc1ccccc1)C(C)=O)C(C#N)c1ccccc1"]	COCCN(CCOC(=O)C(=NNc1ccccc1)C(C)=O)C(C#N)c1ccccc1	1	[ "omg_dft" ]	1
["CCOC(=O)C(C)C(=O)N(CC(C)=O)CC(=O)Oc1ccccc1N=Cc1c(OC)ccc2ccccc12"]	CCOC(=O)C(C)C(=O)N(CC(C)=O)CC(=O)Oc1ccccc1N=Cc1c(OC)ccc2ccccc12	1	[ "omg_dft" ]	1
["CNc1cc(C)nn1C(=O)c1ccccc1NC(=O)CCC(NC(=O)CCl)C(C)=O"]	CNc1cc(C)nn1C(=O)c1ccccc1NC(=O)CCC(NC(=O)CCl)C(C)=O	1	[ "omg_dft" ]	1
["CNC(=NN=Cc1ccccc1Br)NC(=O)CN(CC(C)=O)c1ccc(N(C)C)cc1"]	CNC(=NN=Cc1ccccc1Br)NC(=O)CN(CC(C)=O)c1ccc(N(C)C)cc1	1	[ "omg_dft" ]	1
["COc1ccc(C=NNC(=O)Cc2ccc(OC(=O)OCCOC(C)=O)cc2)cc1"]	COc1ccc(C=NNC(=O)Cc2ccc(OC(=O)OCCOC(C)=O)cc2)cc1	1	[ "omg_dft" ]	1
["COCN(COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)C(=S)Nc1ccc(C)cc1"]	COCN(COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)C(=S)Nc1ccc(C)cc1	1	[ "omg_dft" ]	1
["CNc1cc(NC(=O)c2ccccc2C(=O)NCCNC(=O)c2ccccc2C(C)=O)[nH]c(=O)n1"]	CNc1cc(NC(=O)c2ccccc2C(=O)NCCNC(=O)c2ccccc2C(C)=O)[nH]c(=O)n1	1	[ "omg_dft" ]	1
["CNc1ccc(C)c(NC(=O)CSc2nnc(SCC(C)=O)nn2)c1C(=O)O"]	CNc1ccc(C)c(NC(=O)CSc2nnc(SCC(C)=O)nn2)c1C(=O)O	1	[ "omg_dft" ]	1
["CNc1cccc(NC(=O)C2=NC(=O)N=C2C(C)=O)c1C(=O)CCCl"]	CNc1cccc(NC(=O)C2=NC(=O)N=C2C(C)=O)c1C(=O)CCCl	1	[ "omg_dft" ]	1
["CCOC(=O)C(CSSCC(NC(=O)C(=O)CSc1ccc(C(C)=O)cc1)C(=O)OCC)NC"]	CCOC(=O)C(CSSCC(NC(=O)C(=O)CSc1ccc(C(C)=O)cc1)C(=O)OCC)NC	1	[ "omg_dft" ]	1
["CCCCCCCCCCCCC(C(C)=O)C(=O)NS(=O)(=O)c1c(Cl)cc(S(=O)(=O)NC)cc1Cl"]	CCCCCCCCCCCCC(C(C)=O)C(=O)NS(=O)(=O)c1c(Cl)cc(S(=O)(=O)NC)cc1Cl	1	[ "omg_dft" ]	1
["COc1ccc2c(COC(=O)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(C)=O)cc(=O)oc2c1"]	COc1ccc2c(COC(=O)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(C)=O)cc(=O)oc2c1	1	[ "omg_dft" ]	1
["OB(O)c1cc(F)c(B(O)O)cc1F","O=C(O)c1cc(Br)nc(Br)c1"]	OB(O)c1cc(F)c(B(O)O)cc1F	2	[ "vipea" ]	1
["OB(O)c1cc2ccc3cc(B(O)O)cc4ccc(c1)c2c34","N#Cc1cc(Br)cnc1Br"]	OB(O)c1cc2ccc3cc(B(O)O)cc4ccc(c1)c2c34	2	[ "vipea" ]	1
["OB(O)c1ccc(-c2ccc(B(O)O)s2)s1","Brc1cncc(Br)n1"]	OB(O)c1ccc(-c2ccc(B(O)O)s2)s1	2	[ "vipea" ]	1
["OB(O)c1ccc(B(O)O)cc1","Cc1cc(Br)cc(Br)c1N"]	OB(O)c1ccc(B(O)O)cc1	2	[ "vipea" ]	1
["OB(O)c1ccc2c(c1)[nH]c1cc(B(O)O)ccc12","Brc1cc2n[nH]c(Br)c2cn1"]	OB(O)c1ccc2c(c1)[nH]c1cc(B(O)O)ccc12	2	[ "vipea" ]	1
["OB(O)c1ccc(B(O)O)c2nsnc12","Brc1cc2ccc3cc(Br)cc4ccc(c1)c2c34"]	OB(O)c1ccc(B(O)O)c2nsnc12	2	[ "vipea" ]	1
["CC1(C)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21","CS(=O)(=O)c1cc(Br)c(N)c(Br)c1"]	CC1(C)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21	2	[ "vipea" ]	1
["FC(F)C(F)(F)CC=S"]	FC(F)C(F)(F)CC=S	1	[ "polyverse_bandgap_chain", "polyverse_charge_injection" ]	2
["N=C1C(=Nc2ccc()cc2)c2cccc3cccc1c23"]	N=C1C(=Nc2ccc()cc2)c2cccc3cccc1c23	1	[ "polyverse_bandgap_chain", "polyverse_charge_injection" ]	2
["Oc1ccc(C2(c3ccc(OC()=O)cc3)c3cc(N(C)C)ccc3-c3ccc([N+](=O)[O-])cc32)cc1"]	Oc1ccc(C2(c3ccc(OC()=O)cc3)c3cc(N(C)C)ccc3-c3ccc([N+](=O)[O-])cc32)cc1	1	[ "polyverse_bandgap_chain", "polyverse_charge_injection" ]	2
["CCOC(=O)Nc1c(C)c(C)c(NC(=O)O)c(C)c1C"]	CCOC(=O)Nc1c(C)c(C)c(NC(=O)O)c(C)c1C	1	[ "polyverse_bandgap_chain", "polyverse_charge_injection" ]	2
["CNc1cccc(NC(=O)C2CCCCC2C(C)=O)c1C(=O)O"]	CNc1cccc(NC(=O)C2CCCCC2C(C)=O)c1C(=O)O	1	[ "omg_dft" ]	1
["CCOC(=O)c1cc(Br)c(NC(=O)c2cccnc2C(C)=O)c(NC)c1"]	CCOC(=O)c1cc(Br)c(NC(=O)c2cccnc2C(C)=O)c(NC)c1	1	[ "omg_dft" ]	1
["COc1c(Cl)cc(C)cc1OC(=O)CN(CC(C)=O)S(=O)(=O)c1ccc(C)cc1"]	COc1c(Cl)cc(C)cc1OC(=O)CN(CC(C)=O)S(=O)(=O)c1ccc(C)cc1	1	[ "omg_dft" ]	1
["CNC(=S)C1(CNC(=O)c2ccc(B(O)OB(O)c3ccc(C(C)=O)cc3)cc2)CC1"]	CNC(=S)C1(CNC(=O)c2ccc(B(O)OB(O)c3ccc(C(C)=O)cc3)cc2)CC1	1	[ "omg_dft" ]	1
["CC(C(=O)O)C(C)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1"]	CC(C(=O)O)C(C)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1	1	[ "omg_dft" ]	1
["COC(CNCc1ccccc1Br)COC(=O)c1ccc2ccccc2c1-c1c(C(C)=O)ccc2ccccc12"]	COC(CNCc1ccccc1Br)COC(=O)c1ccc2ccccc2c1-c1c(C(C)=O)ccc2ccccc12	1	[ "omg_dft" ]	1
["CCC(CCC(C)=O)C(=O)Nc1cc2ccccc2cc1NC"]	CCC(CCC(C)=O)C(=O)Nc1cc2ccccc2cc1NC	1	[ "omg_dft" ]	1
["COc1ccc(Sc2ccc(OC)cc2C(=O)Oc2cc(OC)c(F)cc2OC)c(C(C)=O)c1"]	COc1ccc(Sc2ccc(OC)cc2C(=O)Oc2cc(OC)c(F)cc2OC)c(C(C)=O)c1	1	[ "omg_dft" ]	1
["CCOC(=O)c1ccc(NCCCC(C)CC)cc1"]	CCOC(=O)c1ccc(NCCCC(C)CC)cc1	1	[ "omg_dft" ]	1
["CNC(=N)C(C)(C)N=NC(C)(C)C(=N)NC(=O)C(Cc1ccccc1)C(C)=O"]	CNC(=N)C(C)(C)N=NC(C)(C)C(=N)NC(=O)C(Cc1ccccc1)C(C)=O	1	[ "omg_dft" ]	1
["CCOC(=O)c1ccc(NC)c(O)c1NC(=O)c1ccc(N=Nc2ccc(C(C)=O)cc2)cc1"]	CCOC(=O)c1ccc(NC)c(O)c1NC(=O)c1ccc(N=Nc2ccc(C(C)=O)cc2)cc1	1	[ "omg_dft" ]	1
["COc1cc(OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)cc(C(=O)N(CCC#N)CCC#N)c1"]	COc1cc(OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)cc(C(=O)N(CCC#N)CCC#N)c1	1	[ "omg_dft" ]	1
["COc1cc(OC(=O)CC23CC4CC(CC(CC(C)=O)(C4)C2)C3)c(C(=O)c2ccccc2)cc1C(=O)c1ccccc1"]	COc1cc(OC(=O)CC23CC4CC(CC(CC(C)=O)(C4)C2)C3)c(C(=O)c2ccccc2)cc1C(=O)c1ccccc1	1	[ "omg_dft" ]	1
["COCC(CNCc1cc(OC)cc(OC)c1)OC(=O)C(F)(F)CSCC(C)=O"]	COCC(CNCc1cc(OC)cc(OC)c1)OC(=O)C(F)(F)CSCC(C)=O	1	[ "omg_dft" ]	1
["COc1cc2oc(=O)cc(CCl)c2cc1OC(=O)C(CCCN)C(C)=O"]	COc1cc2oc(=O)cc(CCl)c2cc1OC(=O)C(CCCN)C(C)=O	1	[ "omg_dft" ]	1
["CNC(=S)c1ccc(C(=S)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC(C)=O)o1"]	CNC(=S)c1ccc(C(=S)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC(C)=O)o1	1	[ "omg_dft" ]	1
["CNCC(=O)OC(=O)CNC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)c(C(C)=O)cc1NS(=O)(=O)c1ccc(C)cc1"]	CNCC(=O)OC(=O)CNC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)c(C(C)=O)cc1NS(=O)(=O)c1ccc(C)cc1	1	[ "omg_dft" ]	1
["CNC(=S)c1ccc(C(=S)NC(=O)c2ccc(C(C)=O)o2)o1"]	CNC(=S)c1ccc(C(=S)NC(=O)c2ccc(C(C)=O)o2)o1	1	[ "omg_dft" ]	1
["CNC(=S)NN=Cc1ccc(NC(=O)COCCOCCOCCOCC(C)=O)cc1"]	CNC(=S)NN=Cc1ccc(NC(=O)COCCOCCOCCOCC(C)=O)cc1	1	[ "omg_dft" ]	1
["COc1ccc(C=Nc2cccc3c(N=Cc4ccc(OC(=O)NCCCCCCNC(C)=O)cc4)cccc23)cc1"]	COc1ccc(C=Nc2cccc3c(N=Cc4ccc(OC(=O)NCCCCCCNC(C)=O)cc4)cccc23)cc1	1	[ "omg_dft" ]	1
["CNNC(C=CC(C)=O)C(=O)OC"]	CNNC(C=CC(C)=O)C(=O)OC	1	[ "omg_dft" ]	1
["CCC(C)(O)C(C)=C(C)c1ccc(Cl)cc1"]	CCC(C)(O)C(C)=C(C)c1ccc(Cl)cc1	1	[ "omg_dft" ]	1
["CC(CCl)=C(C)CSCc1ccccc1Br"]	CC(CCl)=C(C)CSCc1ccccc1Br	1	[ "omg_dft" ]	1
["CCOC(=O)C(=O)Nc1c(OC)nc(SC)nc1OC(=O)C(CC(C)=O)NC(=O)Oc1ccccc1"]	CCOC(=O)C(=O)Nc1c(OC)nc(SC)nc1OC(=O)C(CC(C)=O)NC(=O)Oc1ccccc1	1	[ "omg_dft" ]	1
["COC(C(=O)NNC(=S)Nc1ccccc1)C(OC(=O)C(CSCC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NNC(=S)Nc1ccccc1"]	COC(C(=O)NNC(=S)Nc1ccccc1)C(OC(=O)C(CSCC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NNC(=S)Nc1ccccc1	1	[ "omg_dft" ]	1
["COCC(COC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)c(C(C)=O)cc1NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(OC)c1"]	COCC(COC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)c(C(C)=O)cc1NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(OC)c1	1	[ "omg_dft" ]	1
["COCC(=O)N(Cc1ccccc1)C(C)=O"]	COCC(=O)N(Cc1ccccc1)C(C)=O	1	[ "omg_dft" ]	1
["CNC1CCC(NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(C)=O)c2ccccc21"]	CNC1CCC(NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(C)=O)c2ccccc21	1	[ "omg_dft" ]	1
["CNc1nc(NC(=O)c2cc(S(=O)(=O)NCCNS(=O)(=O)c3ccc(OC)c(C(C)=O)c3)ccc2OC)c(Br)cc1Cl"]	CNc1nc(NC(=O)c2cc(S(=O)(=O)NCCNS(=O)(=O)c3ccc(OC)c(C(C)=O)c3)ccc2OC)c(Br)cc1Cl	1	[ "omg_dft" ]	1
["CC=CCS(=O)SCC"]	CC=CCS(=O)SCC	1	[ "omg_dft" ]	1
["Cc1cc2nc(N)sc2cc1C"]	Cc1cc2nc(N)sc2cc1C	1	[ "omg_dft" ]	1
["CCOC(=O)c1cccc(C)c1C"]	CCOC(=O)c1cccc(C)c1C	1	[ "omg_dft" ]	1
["CNS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)NC(=O)NCCCCCCCCCCCCNC(C)=O)cc2)cc1"]	CNS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)NC(=O)NCCCCCCCCCCCCNC(C)=O)cc2)cc1	1	[ "omg_dft" ]	1
["CCCC(=O)N(CC(C)=O)CC(=O)Oc1cccc(N=Nc2cccc(OC)c2)c1"]	CCCC(=O)N(CC(C)=O)CC(=O)Oc1cccc(N=Nc2cccc(OC)c2)c1	1	[ "omg_dft" ]	1