Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 220 items • Updated
Datasets:
structure_key stringlengths 5 2.41k | smiles stringlengths 1 2.4k | components uint64 1 121 | datasets listlengths 1 27 | dataset_count int64 1 27 |
|---|---|---|---|---|
["*c1ccc(-c2ccc(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5c(C(F)(F)F)c4c3=O)cc2C(F)(F)F)c(C(F)(F)F)c1"] | *c1ccc(-c2ccc(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5c(C(F)(F)F)c4c3=O)cc2C(F)(F)F)c(C(F)(F)F)c1 | 1 | [
"polyverse_bandgap_chain",
"polyverse_charge_injection"
] | 2 |
["*c1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)cc2)cc1"] | *c1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)cc2)cc1 | 1 | [
"polyverse_bandgap_chain",
"polyverse_charge_injection"
] | 2 |
["*c1ccc(-c2ccc(-c3cc(OCCCCCCCCCCCC)c(*)s3)s2)s1"] | *c1ccc(-c2ccc(-c3cc(OCCCCCCCCCCCC)c(*)s3)s2)s1 | 1 | [
"polyverse_bandgap_chain",
"polyverse_charge_injection"
] | 2 |
["*C(=O)c1ccc(C(=O)N(C)c2ccc(Cl)c(N(*)C)c2)cc1"] | *C(=O)c1ccc(C(=O)N(C)c2ccc(Cl)c(N(*)C)c2)cc1 | 1 | [
"polyverse_bandgap_chain",
"polyverse_charge_injection"
] | 2 |
["CNC(=NN=Cc1cc(OC)c(OC)cc1OC)NC(=O)CCN(CCC(C)=O)C(=O)OC(C)(C)C"] | CNC(=NN=Cc1cc(OC)c(OC)cc1OC)NC(=O)CCN(CCC(C)=O)C(=O)OC(C)(C)C | 1 | [
"omg_dft"
] | 1 |
["CC=C(C)[Si](C(C)C)(C(C)C)C(C)C"] | CC=C(C)[Si](C(C)C)(C(C)C)C(C)C | 1 | [
"omg_dft"
] | 1 |
["CNc1n[nH]c(Cc2nc(NC(=O)CSCSCC(C)=O)n[nH]2)n1"] | CNc1n[nH]c(Cc2nc(NC(=O)CSCSCC(C)=O)n[nH]2)n1 | 1 | [
"omg_dft"
] | 1 |
["CNn1c(=S)[nH][nH]c1=NNC(=O)c1nccnc1C(C)=O"] | CNn1c(=S)[nH][nH]c1=NNC(=O)c1nccnc1C(C)=O | 1 | [
"omg_dft"
] | 1 |
["CCC(C)(CCl)c1ncccc1Br"] | CCC(C)(CCl)c1ncccc1Br | 1 | [
"omg_dft"
] | 1 |
["Cc1ccc(C(=O)C(C)C(C)c2ccccc2Cl)cc1"] | Cc1ccc(C(=O)C(C)C(C)c2ccccc2Cl)cc1 | 1 | [
"omg_dft"
] | 1 |
["CNc1nc(=O)nc(NC(=O)CC(NC(=O)c2ccccc2Br)C(C)=O)[nH]1"] | CNc1nc(=O)nc(NC(=O)CC(NC(=O)c2ccccc2Br)C(C)=O)[nH]1 | 1 | [
"omg_dft"
] | 1 |
["CCC(C)(CCN(C)C)OC"] | CCC(C)(CCN(C)C)OC | 1 | [
"omg_dft"
] | 1 |
["CC=CC1CC(C)C(CS)C1"] | CC=CC1CC(C)C(CS)C1 | 1 | [
"omg_dft"
] | 1 |
["COCC(CO)OC(C)=O"] | COCC(CO)OC(C)=O | 1 | [
"omg_dft"
] | 1 |
["CC(C)(C)C(=O)C(C)(C)S(C)(=O)=O"] | CC(C)(C)C(=O)C(C)(C)S(C)(=O)=O | 1 | [
"omg_dft"
] | 1 |
["CCOC(=O)c1ccc(C)c(C)c1CCl"] | CCOC(=O)c1ccc(C)c(C)c1CCl | 1 | [
"omg_dft"
] | 1 |
["CNCCC(=O)CCC(=O)CCC(=O)CCNC(=O)NCCCCCCCCNC(C)=O"] | CNCCC(=O)CCC(=O)CCC(=O)CCNC(=O)NCCCCCCCCNC(C)=O | 1 | [
"omg_dft"
] | 1 |
["COc1c(Br)cc(C=O)cc1C(OC(=O)C(OC)c1cc(C=O)cc(Br)c1OC)C(C)=O"] | COc1c(Br)cc(C=O)cc1C(OC(=O)C(OC)c1cc(C=O)cc(Br)c1OC)C(C)=O | 1 | [
"omg_dft"
] | 1 |
["COCCc1c(C(=O)OCCc2c(C(C)=O)[nH][nH]c2=O)[nH][nH]c1=O"] | COCCc1c(C(=O)OCCc2c(C(C)=O)[nH][nH]c2=O)[nH][nH]c1=O | 1 | [
"omg_dft"
] | 1 |
["COc1cc(Cl)c(OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)cc1C(=O)Cl"] | COc1cc(Cl)c(OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)cc1C(=O)Cl | 1 | [
"omg_dft"
] | 1 |
["COC(=O)c1ccc(OC(=O)CN(CC(C)=O)NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)n1"] | COC(=O)c1ccc(OC(=O)CN(CC(C)=O)NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)n1 | 1 | [
"omg_dft"
] | 1 |
["COc1ccccc1C=Nc1cc(C)ccc1OC(=O)c1ccccc1SCC(=O)C(C)=O"] | COc1ccccc1C=Nc1cc(C)ccc1OC(=O)c1ccccc1SCC(=O)C(C)=O | 1 | [
"omg_dft"
] | 1 |
["COCCN(CCOC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)C(=O)CCCC#N"] | COCCN(CCOC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)C(=O)CCCC#N | 1 | [
"omg_dft"
] | 1 |
["CCC(C(C)=O)C(=O)OC1=C(C(C2=C(OC)CC(C)(C)CC2=O)c2ccccc2)C(=O)CC(C)(C)C1"] | CCC(C(C)=O)C(=O)OC1=C(C(C2=C(OC)CC(C)(C)CC2=O)c2ccccc2)C(=O)CC(C)(C)C1 | 1 | [
"omg_dft"
] | 1 |
["COC(CCl)C(CSCCC(C)C)OC(=O)c1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C(C)=O"] | COC(CCl)C(CSCCC(C)C)OC(=O)c1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C(C)=O | 1 | [
"omg_dft"
] | 1 |
["COCC(CS(=O)CC(=O)NS(=O)(=O)c1ccc(C)cc1)OC(=O)CCSCSCCC(C)=O"] | COCC(CS(=O)CC(=O)NS(=O)(=O)c1ccc(C)cc1)OC(=O)CCSCSCCC(C)=O | 1 | [
"omg_dft"
] | 1 |
["CNC(COC)COC(=O)C(CSSCC(NS(=O)(=O)c1ccc(C)cc1)C(C)=O)NS(=O)(=O)c1ccc(C)cc1"] | CNC(COC)COC(=O)C(CSSCC(NS(=O)(=O)c1ccc(C)cc1)C(C)=O)NS(=O)(=O)c1ccc(C)cc1 | 1 | [
"omg_dft"
] | 1 |
["CNc1ccc(OC(=S)NS(=O)(=O)c2ccc(NC(=O)c3ccc(N=Nc4ccc(C(C)=O)cc4)cc3)cc2)cc1"] | CNc1ccc(OC(=S)NS(=O)(=O)c2ccc(NC(=O)c3ccc(N=Nc4ccc(C(C)=O)cc4)cc3)cc2)cc1 | 1 | [
"omg_dft"
] | 1 |
["CNC(=NN=Cc1cc(OC)c(OC)cc1OC)NC(=O)c1c(F)cccc1SSc1cccc(F)c1C(C)=O"] | CNC(=NN=Cc1cc(OC)c(OC)cc1OC)NC(=O)c1c(F)cccc1SSc1cccc(F)c1C(C)=O | 1 | [
"omg_dft"
] | 1 |
["COc1ccc(C(C)=O)c(C(=O)OCC(OC)c2c(F)ccc(F)c2F)c1"] | COc1ccc(C(C)=O)c(C(=O)OCC(OC)c2c(F)ccc(F)c2F)c1 | 1 | [
"omg_dft"
] | 1 |
["COCC12COCC(COC(=O)c3ccc(C(=O)c4ccc(C(C)=O)cc4)cc3)(C1)C2"] | COCC12COCC(COC(=O)c3ccc(C(=O)c4ccc(C(C)=O)cc4)cc3)(C1)C2 | 1 | [
"omg_dft"
] | 1 |
["CNc1noc(NC(=O)CN(CC(C)=O)Cc2ccc(C)cc2)c1N=Nc1ccccc1"] | CNc1noc(NC(=O)CN(CC(C)=O)Cc2ccc(C)cc2)c1N=Nc1ccccc1 | 1 | [
"omg_dft"
] | 1 |
["CNC(=S)NN=CC=NNC(=S)NC(=O)CNCC(C)=O"] | CNC(=S)NN=CC=NNC(=S)NC(=O)CNCC(C)=O | 1 | [
"omg_dft"
] | 1 |
["CNCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cccnc1-c1ncccc1C(C)=O"] | CNCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cccnc1-c1ncccc1C(C)=O | 1 | [
"omg_dft"
] | 1 |
["CNC(=NN=Cc1cccc2ccccc12)NC(=O)CCS(=O)(=O)CCC(C)=O"] | CNC(=NN=Cc1cccc2ccccc12)NC(=O)CCS(=O)(=O)CCC(C)=O | 1 | [
"omg_dft"
] | 1 |
["COc1cc(OC(=O)c2ccccc2NC2=CC(=O)C(Nc3ccccc3C(C)=O)=CC2=O)ccc1C(=O)COc1ccc(C)cc1"] | COc1cc(OC(=O)c2ccccc2NC2=CC(=O)C(Nc3ccccc3C(C)=O)=CC2=O)ccc1C(=O)COc1ccc(C)cc1 | 1 | [
"omg_dft"
] | 1 |
["CCc1ccccc1C(CC(C)=O)CC(=O)OCCSc1ccccc1COC"] | CCc1ccccc1C(CC(C)=O)CC(=O)OCCSc1ccccc1COC | 1 | [
"omg_dft"
] | 1 |
["OB(O)c1cc(F)c(B(O)O)cc1F","O=C(O)c1c(Br)cncc1Br"] | OB(O)c1cc(F)c(B(O)O)cc1F | 2 | [
"vipea"
] | 1 |
["OB(O)c1ccc2c(c1)[nH]c1cc(B(O)O)ccc12","O=[N+]([O-])c1c(Br)c(F)cc(F)c1Br"] | OB(O)c1ccc2c(c1)[nH]c1cc(B(O)O)ccc12 | 2 | [
"vipea"
] | 1 |
["OB(O)c1cc2cc3sc(B(O)O)cc3cc2s1","NNC(=O)COc1ccc(Br)cc1Br"] | OB(O)c1cc2cc3sc(B(O)O)cc3cc2s1 | 2 | [
"vipea"
] | 1 |
["O=S1(=O)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21","Brc1ccc(Br)nn1"] | O=S1(=O)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","OCc1ccc(Br)nc1Br"] | O=S1(=O)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21 | 2 | [
"vipea"
] | 1 |
["COc1nc(NC(C)=O)nc(OC(=O)CN(CC(C)=O)c2ccc(C=O)cc2)n1"] | COc1nc(NC(C)=O)nc(OC(=O)CN(CC(C)=O)c2ccc(C=O)cc2)n1 | 1 | [
"omg_dft"
] | 1 |
["COC(=O)C(OC(=O)c1ccc(C=Nc2ccc(N=Cc3ccc(C(C)=O)cc3)cc2)cc1)C(CN)OC"] | COC(=O)C(OC(=O)c1ccc(C=Nc2ccc(N=Cc3ccc(C(C)=O)cc3)cc2)cc1)C(CN)OC | 1 | [
"omg_dft"
] | 1 |
["CNc1ccc(S(=O)(=O)F)cc1NC(=O)CSc1nc2ccccc2nc1SCC(C)=O"] | CNc1ccc(S(=O)(=O)F)cc1NC(=O)CSc1nc2ccccc2nc1SCC(C)=O | 1 | [
"omg_dft"
] | 1 |
["CNc1nc(NC(=O)c2ccccc2OCCOCCOc2ccccc2C(C)=O)c(Br)c(=O)[nH]1"] | CNc1nc(NC(=O)c2ccccc2OCCOCCOc2ccccc2C(C)=O)c(Br)c(=O)[nH]1 | 1 | [
"omg_dft"
] | 1 |
["CNc1ccccc1OCCOCCOCCOc1ccccc1NC(=O)CCN(CCC(C)=O)S(=O)(=O)c1ccc(C)cc1"] | CNc1ccccc1OCCOCCOCCOc1ccccc1NC(=O)CCN(CCC(C)=O)S(=O)(=O)c1ccc(C)cc1 | 1 | [
"omg_dft"
] | 1 |
["CNc1nc(NC(=O)CCC(=O)Nc2ccc(Br)cc2C(C)=O)nc(C(=O)O)n1"] | CNc1nc(NC(=O)CCC(=O)Nc2ccc(Br)cc2C(C)=O)nc(C(=O)O)n1 | 1 | [
"omg_dft"
] | 1 |
["COc1c(Br)cc(F)cc1COC(=O)NC1CCC(NC(C)=O)CC1"] | COc1c(Br)cc(F)cc1COC(=O)NC1CCC(NC(C)=O)CC1 | 1 | [
"omg_dft"
] | 1 |
["COCC(C)OCC(C)OCC(C)OC(=O)C(=O)NOCC(C)=O"] | COCC(C)OCC(C)OCC(C)OC(=O)C(=O)NOCC(C)=O | 1 | [
"omg_dft"
] | 1 |
["COCCCCCCCCCCC(C)=O"] | COCCCCCCCCCCC(C)=O | 1 | [
"omg_dft"
] | 1 |
["CC(CO)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"] | CC(CO)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 1 | [
"omg_dft"
] | 1 |
["COC(=O)C(C)(C(=O)OC)C(C)(SC)SC"] | COC(=O)C(C)(C(=O)OC)C(C)(SC)SC | 1 | [
"omg_dft"
] | 1 |
["CC=CCOC(=O)C1CCC(C(=O)OCC)CC1"] | CC=CCOC(=O)C1CCC(C(=O)OCC)CC1 | 1 | [
"omg_dft"
] | 1 |
["CNC(=S)NN=C(C)C(C)=NNC(=S)NC(=O)NC1CCC(NC(C)=O)CC1"] | CNC(=S)NN=C(C)C(C)=NNC(=S)NC(=O)NC1CCC(NC(C)=O)CC1 | 1 | [
"omg_dft"
] | 1 |
["COc1cccc2c(OC(=O)COCCOCCOCCOCCOCCOCCOCC(C)=O)cc(=O)[nH]c12"] | COc1cccc2c(OC(=O)COCCOCCOCCOCCOCCOCCOCC(C)=O)cc(=O)[nH]c12 | 1 | [
"omg_dft"
] | 1 |
["COC(=O)c1ccc(OC(=O)CCOCCOCCOCCOCCSCCOCCOCCOCCOCCC(C)=O)c(OC)c1C#N"] | COC(=O)c1ccc(OC(=O)CCOCCOCCOCCOCCSCCOCCOCCOCCOCCC(C)=O)c(OC)c1C#N | 1 | [
"omg_dft"
] | 1 |
["COc1c2c(c(OC(=O)CSc3nnc(SCC(C)=O)nn3)c3ccccc13)C(=O)CCC2=O"] | COc1c2c(c(OC(=O)CSc3nnc(SCC(C)=O)nn3)c3ccccc13)C(=O)CCC2=O | 1 | [
"omg_dft"
] | 1 |
["COc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccc(S(=O)(=O)O)c(OC(=O)CC(=O)CC(C)=O)c1C2=O"] | COc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccc(S(=O)(=O)O)c(OC(=O)CC(=O)CC(C)=O)c1C2=O | 1 | [
"omg_dft"
] | 1 |
["COc1cc(Cl)c(OC(=O)C(CSSCC(NC(=O)C(F)(F)F)C(C)=O)NC(=O)C(F)(F)F)cc1C(=O)CCl"] | COc1cc(Cl)c(OC(=O)C(CSSCC(NC(=O)C(F)(F)F)C(C)=O)NC(=O)C(F)(F)F)cc1C(=O)CCl | 1 | [
"omg_dft"
] | 1 |
["COCCOCCN(CCOCCOC(=O)CCC(=O)NCc1ccc(CNC(=O)CCC(C)=O)cc1)Cc1ccccc1"] | COCCOCCN(CCOCCOC(=O)CCC(=O)NCc1ccc(CNC(=O)CCC(C)=O)cc1)Cc1ccccc1 | 1 | [
"omg_dft"
] | 1 |
["COC(=O)CC(NC(=O)c1ccccc1C(C)=O)C(=O)Oc1ccccc1C=NNC(=O)CCC(=O)NN=Cc1ccccc1OC"] | COC(=O)CC(NC(=O)c1ccccc1C(C)=O)C(=O)Oc1ccccc1C=NNC(=O)CCC(=O)NN=Cc1ccccc1OC | 1 | [
"omg_dft"
] | 1 |
["CNc1cccc2c(S(=O)(=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)cccc12"] | CNc1cccc2c(S(=O)(=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)cccc12 | 1 | [
"omg_dft"
] | 1 |
["CNC(c1ccc(OC)cc1)C(NC(=O)c1ccccc1N=Cc1ccc(C=Nc2ccccc2C(C)=O)cc1)c1ccc(OC)cc1"] | CNC(c1ccc(OC)cc1)C(NC(=O)c1ccccc1N=Cc1ccc(C=Nc2ccccc2C(C)=O)cc1)c1ccc(OC)cc1 | 1 | [
"omg_dft"
] | 1 |
["CNc1ccc(CNc2ccc(NC(=O)C(OC(=O)c3ccc(OC)cc3)C(OC(=O)c3ccc(OC)cc3)C(C)=O)cc2)cc1"] | CNc1ccc(CNc2ccc(NC(=O)C(OC(=O)c3ccc(OC)cc3)C(OC(=O)c3ccc(OC)cc3)C(C)=O)cc2)cc1 | 1 | [
"omg_dft"
] | 1 |
["CNC(=NN=Cc1ccc(OCc2ccccc2)c(OC)c1)NC(=O)CS(=O)(=O)CC(NC(=O)OCc1ccccc1)C(C)=O"] | CNC(=NN=Cc1ccc(OCc2ccccc2)c(OC)c1)NC(=O)CS(=O)(=O)CC(NC(=O)OCc1ccccc1)C(C)=O | 1 | [
"omg_dft"
] | 1 |
["CNC(=NC(=S)Nc1ccccc1)NC(=O)CCCCCCCCCCCCCCCCCCCC(C)=O"] | CNC(=NC(=S)Nc1ccccc1)NC(=O)CCCCCCCCCCCCCCCCCCCC(C)=O | 1 | [
"omg_dft"
] | 1 |
["CNNC(=O)COc1ccccc1OCC(=O)NNC(=O)CCC(=O)Nc1ccc(F)cc1C(C)=O"] | CNNC(=O)COc1ccccc1OCC(=O)NNC(=O)CCC(=O)Nc1ccc(F)cc1C(C)=O | 1 | [
"omg_dft"
] | 1 |
["COc1cc(C(C)=O)ccc1OC(=O)c1ccc(C=NNC(=S)NN=Cc2ccc(C(C)=O)cc2)cc1"] | COc1cc(C(C)=O)ccc1OC(=O)c1ccc(C=NNC(=S)NN=Cc2ccc(C(C)=O)cc2)cc1 | 1 | [
"omg_dft"
] | 1 |
["COCc1cc(Br)cc(COC(=O)C(C)SSC(C)C(C)=O)c1"] | COCc1cc(Br)cc(COC(=O)C(C)SSC(C)C(C)=O)c1 | 1 | [
"omg_dft"
] | 1 |
["CNc1cc(S(=O)(=O)NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)cc(C(C)=O)c2)ccc1O"] | CNc1cc(S(=O)(=O)NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)cc(C(C)=O)c2)ccc1O | 1 | [
"omg_dft"
] | 1 |
["CNNC(=O)NNC(=O)C(=O)CSc1cccc(C(C)=O)c1"] | CNNC(=O)NNC(=O)C(=O)CSc1cccc(C(C)=O)c1 | 1 | [
"omg_dft"
] | 1 |
["CNc1cc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)c(Cl)c(C(C)=O)c1"] | CNc1cc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)c(Cl)c(C(C)=O)c1 | 1 | [
"omg_dft"
] | 1 |
["CNn1cnc(C#N)c1NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C(C)=O"] | CNn1cnc(C#N)c1NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C(C)=O | 1 | [
"omg_dft"
] | 1 |
["CNc1ccc(Cl)c(NC(=O)C2CC(C(C)=O)N(C)N2C)c1C(=O)CCl"] | CNc1ccc(Cl)c(NC(=O)C2CC(C(C)=O)N(C)N2C)c1C(=O)CCl | 1 | [
"omg_dft"
] | 1 |
["COc1cc(Br)c(OC(=O)c2cc(C(C)=O)ccn2)cc1C=O"] | COc1cc(Br)c(OC(=O)c2cc(C(C)=O)ccn2)cc1C=O | 1 | [
"omg_dft"
] | 1 |
["CNc1cc(C)cc(NC(=O)Oc2ccc(C(C)(C)c3ccc(OC(C)=O)cc3)cc2)c1F"] | CNc1cc(C)cc(NC(=O)Oc2ccc(C(C)(C)c3ccc(OC(C)=O)cc3)cc2)c1F | 1 | [
"omg_dft"
] | 1 |
["CNS(=O)(=O)c1cccc2cc(NC(=O)c3cc(OC)cc(C(C)=O)c3)ccc12"] | CNS(=O)(=O)c1cccc2cc(NC(=O)c3cc(OC)cc(C(C)=O)c3)ccc12 | 1 | [
"omg_dft"
] | 1 |
["CNC12CCC(CC1NC(=O)COC1CCC(C(C)=O)CC1)C2(C)C"] | CNC12CCC(CC1NC(=O)COC1CCC(C(C)=O)CC1)C2(C)C | 1 | [
"omg_dft"
] | 1 |
["COc1nc(OC(=O)CC23CC4CC(CC(CC(C)=O)(C4)C2)C3)c2cccc(OC)c2n1"] | COc1nc(OC(=O)CC23CC4CC(CC(CC(C)=O)(C4)C2)C3)c2cccc(OC)c2n1 | 1 | [
"omg_dft"
] | 1 |
["CCOC(=O)c1ccc(F)c(NC)c1NC(=O)NCc1ccccc1CNC(C)=O"] | CCOC(=O)c1ccc(F)c(NC)c1NC(=O)NCc1ccccc1CNC(C)=O | 1 | [
"omg_dft"
] | 1 |
["COCC(COC(=O)C(CC(=O)OC)NC(=O)CCC(C)=O)(c1ccccc1)c1ccccc1"] | COCC(COC(=O)C(CC(=O)OC)NC(=O)CCC(C)=O)(c1ccccc1)c1ccccc1 | 1 | [
"omg_dft"
] | 1 |
["COCC(C)(COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc(C(C)=O)c1)c1ccccn1"] | COCC(C)(COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc(C(C)=O)c1)c1ccccn1 | 1 | [
"omg_dft"
] | 1 |
["CCOC(=O)C1(C(=O)N(CC(C)=O)CC(=O)Nc2nc(NC)c(SC#N)cc2SC#N)CCCCC1"] | CCOC(=O)C1(C(=O)N(CC(C)=O)CC(=O)Nc2nc(NC)c(SC#N)cc2SC#N)CCCCC1 | 1 | [
"omg_dft"
] | 1 |
["COc1c(C#N)cc(C(=O)Oc2c(C#N)cc(C(C)=O)cc2C#N)cc1C#N"] | COc1c(C#N)cc(C(=O)Oc2c(C#N)cc(C(C)=O)cc2C#N)cc1C#N | 1 | [
"omg_dft"
] | 1 |
["CNC(=N)c1ccc(C(=N)NC(=O)c2c(F)cccc2SSc2cccc(F)c2C(C)=O)cc1"] | CNC(=N)c1ccc(C(=N)NC(=O)c2c(F)cccc2SSc2cccc(F)c2C(C)=O)cc1 | 1 | [
"omg_dft"
] | 1 |
["COc1cnc(COC(=O)c2ccccc2CSCC(C)=O)cc1Cl"] | COc1cnc(COC(=O)c2ccccc2CSCC(C)=O)cc1Cl | 1 | [
"omg_dft"
] | 1 |
["CNc1c(NC(=O)C(CC(C)=O)c2ccccc2)cc(Br)c(C)c1C"] | CNc1c(NC(=O)C(CC(C)=O)c2ccccc2)cc(Br)c(C)c1C | 1 | [
"omg_dft"
] | 1 |
["*NC(=O)OC(*)=O"] | *NC(=O)OC(*)=O | 1 | [
"polyverse_atomization",
"polyverse_bandgap_chain",
"polyverse_charge_injection",
"polyverse_electron_affinity",
"polyverse_ionization"
] | 5 |
["OB(O)c1cc(F)c(B(O)O)cc1F","COC(=O)Cc1cc(Br)cc(Br)c1"] | OB(O)c1cc(F)c(B(O)O)cc1F | 2 | [
"vipea"
] | 1 |
["OB(O)c1cc(F)c(B(O)O)cc1F","O=S1(=O)C(Br)=CC=C1Br"] | OB(O)c1cc(F)c(B(O)O)cc1F | 2 | [
"vipea"
] | 1 |
["OB(O)c1cc(F)c(B(O)O)cc1F","Clc1cc(Br)c2ncc(Br)n2n1"] | OB(O)c1cc(F)c(B(O)O)cc1F | 2 | [
"vipea"
] | 1 |
["OB(O)c1ccc(-c2ccc(B(O)O)s2)s1","CC(C)(C)N=[N+]([O-])c1c(Br)cc(Br)cc1[N+](=O)[O-]"] | OB(O)c1ccc(-c2ccc(B(O)O)s2)s1 | 2 | [
"vipea"
] | 1 |
["OB(O)c1ccc(B(O)O)cc1","COc1cc(Br)nc(Br)c1"] | OB(O)c1ccc(B(O)O)cc1 | 2 | [
"vipea"
] | 1 |
["OB(O)c1ccc(B(O)O)c2nsnc12","COc1cc(Br)cc(Br)c1N"] | OB(O)c1ccc(B(O)O)c2nsnc12 | 2 | [
"vipea"
] | 1 |
["OB(O)c1cc2cc3sc(B(O)O)cc3cc2s1","Brc1ccc(-c2ccc(Br)s2)s1"] | OB(O)c1cc2cc3sc(B(O)O)cc3cc2s1 | 2 | [
"vipea"
] | 1 |
["OB(O)c1cc2cc3sc(B(O)O)cc3cc2s1","FC(F)(F)Oc1cc(Br)cc(Br)c1N=C=S"] | OB(O)c1cc2cc3sc(B(O)O)cc3cc2s1 | 2 | [
"vipea"
] | 1 |
["O=S1(=O)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21","Brc1cccc(-c2cccc(Br)n2)n1"] | O=S1(=O)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","Clc1cc(Br)nc(Br)c1"] | O=S1(=O)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21 | 2 | [
"vipea"
] | 1 |
["CNc1nonc1C(=NO)C(=NO)c1nonc1NC(=O)NCCCCNC(C)=O"] | CNc1nonc1C(=NO)C(=NO)c1nonc1NC(=O)NCCCCNC(C)=O | 1 | [
"omg_dft"
] | 1 |
End of preview. Expand in Data Studio
Molecular Datasets Index
Find molecular and polymer datasets by property, application, and available data type. This index covers 251 datasets, of which 198 are published openly and 21 behind their noncommercial terms; the other 32 link to their original sources. Start with the dataset collection.
Each dataset card explains the prediction or modeling task, targets, units, available files, and limitations. Large native archives should be downloaded selectively; not every repository is a single tabular dataset.
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.
For standardized tables, use datasets.load_dataset with the configuration named on the dataset card.
For images, spectra, geometry archives, and native databases, use huggingface_hub.hf_hub_download
to retrieve individual files. Missing labels are not negative examples; retain original splits and assay conditions.
This index is licensed CC BY 4.0. Each dataset keeps its own license.
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