Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 100 items • Updated
Datasets:
molecule_id stringlengths 19 19 | structure_key stringlengths 5 2.41k | smiles stringlengths 1 2.4k | components uint64 1 10 | datasets listlengths 1 16 | dataset_count int64 1 16 |
|---|---|---|---|---|---|
MOLAF1EAB49412C481B | ["COc1ccc(Sc2ccc(OC(=O)NCCCCCCNC(C)=O)c(C(C)(C)C)c2)cc1C(C)(C)C"] | COc1ccc(Sc2ccc(OC(=O)NCCCCCCNC(C)=O)c(C(C)(C)C)c2)cc1C(C)(C)C | 1 | [
"omg_dft"
] | 1 |
MOL8D9BD728BD600C06 | ["CCOc1cc(OC(=O)C2(C(C)=O)CCC2)c(C)cc1OC"] | CCOc1cc(OC(=O)C2(C(C)=O)CCC2)c(C)cc1OC | 1 | [
"omg_dft"
] | 1 |
MOL222057C1ADC8F1EE | ["COC(=O)c1ccc(OC)c(OC(=O)C(CC(C)=O)N2C(=O)c3ccccc3C2=O)c1OC"] | COC(=O)c1ccc(OC)c(OC(=O)C(CC(C)=O)N2C(=O)c3ccccc3C2=O)c1OC | 1 | [
"omg_dft"
] | 1 |
MOL3F84CBD4D1B67286 | ["COc1ccc(OC(=O)c2cc(F)ccc2C(C)=O)c(OC)c1Br"] | COc1ccc(OC(=O)c2cc(F)ccc2C(C)=O)c(OC)c1Br | 1 | [
"omg_dft"
] | 1 |
MOLE812F975F2E80A47 | ["COc1cc(Br)cc(OC(=O)C(OC)C(OC)C(C)=O)c1"] | COc1cc(Br)cc(OC(=O)C(OC)C(OC)C(C)=O)c1 | 1 | [
"omg_dft"
] | 1 |
MOL2796D5107038F6AD | ["COCC(C)(C)C(OC(=O)NC1CCC(NC(C)=O)CC1)C(C)C"] | COCC(C)(C)C(OC(=O)NC1CCC(NC(C)=O)CC1)C(C)C | 1 | [
"omg_dft"
] | 1 |
MOLE69FA5962F49C1D9 | ["COc1cnc(COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)nc1"] | COc1cnc(COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)nc1 | 1 | [
"omg_dft"
] | 1 |
MOL2675A2EC1B3AE442 | ["CCC(NC(=O)C1CCC(C(=O)Nc2cc(C)c(C(=O)OC)cc2NC)CC1)C(C)=O"] | CCC(NC(=O)C1CCC(C(=O)Nc2cc(C)c(C(=O)OC)cc2NC)CC1)C(C)=O | 1 | [
"omg_dft"
] | 1 |
MOLDC3389BA259C4BEE | ["CNCCC(=N)NC(=O)c1ccccc1C(C)=O"] | CNCCC(=N)NC(=O)c1ccccc1C(C)=O | 1 | [
"omg_dft"
] | 1 |
MOLB64BD124A7C59477 | ["CNc1cc(Br)cc(NC(=O)C(F)C(C)=O)c1C"] | CNc1cc(Br)cc(NC(=O)C(F)C(C)=O)c1C | 1 | [
"omg_dft"
] | 1 |
MOL289BCFEEEDCAF227 | ["COc1nc(OC(=O)Nc2ccc(C(c3ccc(NC(C)=O)cc3)(C(F)(F)F)C(F)(F)F)cc2)ccc1F"] | COc1nc(OC(=O)Nc2ccc(C(c3ccc(NC(C)=O)cc3)(C(F)(F)F)C(F)(F)F)cc2)ccc1F | 1 | [
"omg_dft"
] | 1 |
MOL67A05F4994949D9C | ["COC(=O)C(OC(=O)C(Br)CCC(Br)C(C)=O)C(C)(CN)OC"] | COC(=O)C(OC(=O)C(Br)CCC(Br)C(C)=O)C(C)(CN)OC | 1 | [
"omg_dft"
] | 1 |
MOL61B2272158082314 | ["Cc1ccc(N)c(C)c1C"] | Cc1ccc(N)c(C)c1C | 1 | [
"omg_dft"
] | 1 |
MOLC1C8F1BE7A4F2A1B | ["CNNC(=O)c1cccc(C(=O)NNC(=O)OC2COC3C(OC(C)=O)COC23)c1"] | CNNC(=O)c1cccc(C(=O)NNC(=O)OC2COC3C(OC(C)=O)COC23)c1 | 1 | [
"omg_dft"
] | 1 |
MOL1BE1C8A4310791A5 | ["COCC(OC(=O)c1ccc(C=Nc2ccc(N=Cc3ccc(C(C)=O)cc3)cc2)cc1)c1cc(Cl)ccc1NC(=O)OC(C)(C)C"] | COCC(OC(=O)c1ccc(C=Nc2ccc(N=Cc3ccc(C(C)=O)cc3)cc2)cc1)c1cc(Cl)ccc1NC(=O)OC(C)(C)C | 1 | [
"omg_dft"
] | 1 |
MOLD6F2AB46CD75F047 | ["COCCN(CCOC(=O)c1ccc(C=Nc2ccc(N=Cc3ccc(C(C)=O)cc3)cc2)cc1)C(=O)NCCNC(=O)OC(C)(C)C"] | COCCN(CCOC(=O)c1ccc(C=Nc2ccc(N=Cc3ccc(C(C)=O)cc3)cc2)cc1)C(=O)NCCNC(=O)OC(C)(C)C | 1 | [
"omg_dft"
] | 1 |
MOL93811F945C068CF3 | ["CNc1ccc(Cl)cc1C(=O)Nc1ccc(OC)cc1NC(=O)CC(COc1ccccc1)CC(C)=O"] | CNc1ccc(Cl)cc1C(=O)Nc1ccc(OC)cc1NC(=O)CC(COc1ccccc1)CC(C)=O | 1 | [
"omg_dft"
] | 1 |
MOLB06C9A862ACCB513 | ["CNNC(=N)N(CC(=O)O)NC(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1"] | CNNC(=N)N(CC(=O)O)NC(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1 | 1 | [
"omg_dft"
] | 1 |
MOLE1CF85168B0EB8BC | ["COC1(C2(COC(=O)NCCCCCNC(C)=O)CC2)CCC2(CC1)OCCO2"] | COC1(C2(COC(=O)NCCCCCNC(C)=O)CC2)CCC2(CC1)OCCO2 | 1 | [
"omg_dft"
] | 1 |
MOL7F7A3EBC64C3BB08 | ["COc1ccc(C(C)(C)COC(=O)NCCCCCCCCNC(C)=O)cc1OC"] | COc1ccc(C(C)(C)COC(=O)NCCCCCCCCNC(C)=O)cc1OC | 1 | [
"omg_dft"
] | 1 |
MOLB17C058D178BEBA6 | ["CCOC(=O)C(C)=C(C)Br"] | CCOC(=O)C(C)=C(C)Br | 1 | [
"omg_dft"
] | 1 |
MOL7710DA2A7EE78AEF | ["COCCOCCOc1ccc(OCCOCCOC(=O)CCN(CCC(C)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1"] | COCCOCCOc1ccc(OCCOCCOC(=O)CCN(CCC(C)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 | 1 | [
"omg_dft"
] | 1 |
MOLED963DC512F921AB | ["COCOCCOCOC(=O)C(F)(F)C(F)C(C)=O"] | COCOCCOCOC(=O)C(F)(F)C(F)C(C)=O | 1 | [
"omg_dft"
] | 1 |
MOL409618ADD292B743 | ["COC(C1CCCCC1)C(COC(=O)c1sc(C(C)=O)cc1NC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1"] | COC(C1CCCCC1)C(COC(=O)c1sc(C(C)=O)cc1NC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 | 1 | [
"omg_dft"
] | 1 |
MOL7173664794C0DAB8 | ["COC(COCc1ccccc1)C(OC(=O)C(C)(C)NCCC(C)=O)C(C)=O"] | COC(COCc1ccccc1)C(OC(=O)C(C)(C)NCCC(C)=O)C(C)=O | 1 | [
"omg_dft"
] | 1 |
MOLB2A5DC740587C5A6 | ["COC(=O)Cc1c(CCl)ccc(C)c1C"] | COC(=O)Cc1c(CCl)ccc(C)c1C | 1 | [
"omg_dft"
] | 1 |
MOL4D14C99F9C4EDB14 | ["CNN=Cc1ccc(C=NNC(=O)Nc2ccc(Oc3ccc(NC(C)=O)cc3)cc2)cc1"] | CNN=Cc1ccc(C=NNC(=O)Nc2ccc(Oc3ccc(NC(C)=O)cc3)cc2)cc1 | 1 | [
"omg_dft"
] | 1 |
MOLC645E196763B22CB | ["CNc1cc(C(F)(F)F)cc(F)c1NC(=O)Nc1ccccc1Cc1ccccc1NC(C)=O"] | CNc1cc(C(F)(F)F)cc(F)c1NC(=O)Nc1ccccc1Cc1ccccc1NC(C)=O | 1 | [
"omg_dft"
] | 1 |
MOLDD4822FE318E5FA7 | ["CNc1cccc(C(c2cccc(NC(=O)Nc3ccc(C)c(NC(C)=O)c3)c2)(C(F)(F)F)C(F)(F)F)c1"] | CNc1cccc(C(c2cccc(NC(=O)Nc3ccc(C)c(NC(C)=O)c3)c2)(C(F)(F)F)C(F)(F)F)c1 | 1 | [
"omg_dft"
] | 1 |
MOLA330AE3F2E5EBBA9 | ["COC(C(=O)OC(C(C)=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl"] | COC(C(=O)OC(C(C)=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl | 1 | [
"omg_dft"
] | 1 |
MOL84B8499F650172E7 | ["COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CN(CC(C)=O)N=Cc1ccc(OCc2ccccc2)cc1"] | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CN(CC(C)=O)N=Cc1ccc(OCc2ccccc2)cc1 | 1 | [
"omg_dft"
] | 1 |
MOLA71326D9CDF6C899 | ["COc1ccc2ccccc2c1SSc1c(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O)ccc2ccccc12"] | COc1ccc2ccccc2c1SSc1c(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O)ccc2ccccc12 | 1 | [
"omg_dft"
] | 1 |
MOLF74ED2F074AB8F01 | ["COCCNc1ccc(NCCOC(=O)CN(CC(C)=O)C(=O)CCCl)nn1"] | COCCNc1ccc(NCCOC(=O)CN(CC(C)=O)C(=O)CCCl)nn1 | 1 | [
"omg_dft"
] | 1 |
MOL278215F203DA8E8B | ["COCCN(CCOC(=O)C(CC(C)=O)NC(=O)C(Cl)(Cl)Cl)C(=O)NCCNC(=O)OC(C)(C)C"] | COCCN(CCOC(=O)C(CC(C)=O)NC(=O)C(Cl)(Cl)Cl)C(=O)NCCNC(=O)OC(C)(C)C | 1 | [
"omg_dft"
] | 1 |
MOL27797DBD9D120B59 | ["CNc1cc(C(=O)OC)c(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)cc1C"] | CNc1cc(C(=O)OC)c(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)cc1C | 1 | [
"omg_dft"
] | 1 |
MOL4D89A7FA88FDC867 | ["CNNC(=O)Cc1csc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)n1"] | CNNC(=O)Cc1csc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)n1 | 1 | [
"omg_dft"
] | 1 |
MOL74C247A0C96F34D4 | ["CNC(=NN=Cc1cc(OC)c(OC)cc1OC)NC(=O)CN(CC(C)=O)c1cccc(OC)c1"] | CNC(=NN=Cc1cc(OC)c(OC)cc1OC)NC(=O)CN(CC(C)=O)c1cccc(OC)c1 | 1 | [
"omg_dft"
] | 1 |
MOL0CF948936F5302A6 | ["COc1ccc(C(C)=O)cc1C(=O)OC(OC)(c1cccnc1Cl)C(F)(F)F"] | COc1ccc(C(C)=O)cc1C(=O)OC(OC)(c1cccnc1Cl)C(F)(F)F | 1 | [
"omg_dft"
] | 1 |
MOL20F3115DA6870A5D | ["COC(COC(=O)c1cc(F)ccc1C(C)=O)c1nccs1"] | COC(COC(=O)c1cc(F)ccc1C(C)=O)c1nccs1 | 1 | [
"omg_dft"
] | 1 |
MOLFE66337AD1D0E667 | ["COc1cccc(C=NNC(=O)NN=Cc2cccc(OC)c2OC(=O)C(C)=O)c1OC"] | COc1cccc(C=NNC(=O)NN=Cc2cccc(OC)c2OC(=O)C(C)=O)c1OC | 1 | [
"omg_dft"
] | 1 |
MOL2438C46F6243DD25 | ["CNc1ccc(F)cc1NC(=O)CN(CC(C)=O)N=Cc1ccc(OCc2ccccc2)c(OC)c1"] | CNc1ccc(F)cc1NC(=O)CN(CC(C)=O)N=Cc1ccc(OCc2ccccc2)c(OC)c1 | 1 | [
"omg_dft"
] | 1 |
MOLE1E35B206EF0CE06 | ["CNc1ccc(C(=O)O)c(NC(=O)CSc2nnc(SCC(C)=O)nn2)c1F"] | CNc1ccc(C(=O)O)c(NC(=O)CSc2nnc(SCC(C)=O)nn2)c1F | 1 | [
"omg_dft"
] | 1 |
MOL0A84460313BB169B | ["CCOC(=O)c1cc(S(=O)(=O)NC)ccc1NC(=O)c1cc(=O)cc(C(C)=O)o1"] | CCOC(=O)c1cc(S(=O)(=O)NC)ccc1NC(=O)c1cc(=O)cc(C(C)=O)o1 | 1 | [
"omg_dft"
] | 1 |
MOLE475249CDCB6FF4B | ["CNC(=S)Nc1ccc(NC(=S)NC(=O)CSc2sc(=S)sc2SCC(C)=O)cc1"] | CNC(=S)Nc1ccc(NC(=S)NC(=O)CSc2sc(=S)sc2SCC(C)=O)cc1 | 1 | [
"omg_dft"
] | 1 |
MOLB83D3C57169EC569 | ["CNNC(=O)c1cc(Br)cc(C(=O)NNC(=O)CN(CC(C)=O)C(=O)c2cccc(OC)c2)n1"] | CNNC(=O)c1cc(Br)cc(C(=O)NNC(=O)CN(CC(C)=O)C(=O)c2cccc(OC)c2)n1 | 1 | [
"omg_dft"
] | 1 |
MOL8C95FCA1E2AF8919 | ["OB(O)c1ccc(-c2ccc(B(O)O)s2)s1","COc1cc(F)c(Br)cc1Br"] | OB(O)c1ccc(-c2ccc(B(O)O)s2)s1 | 2 | [
"vipea"
] | 1 |
MOL6D72067D19E94B82 | ["OB(O)c1ccc(-c2ccc(B(O)O)s2)s1","Cc1cc(Br)c([N+](=O)[O-])c(Br)c1"] | OB(O)c1ccc(-c2ccc(B(O)O)s2)s1 | 2 | [
"vipea"
] | 1 |
MOL437C45463C2A682C | ["OB(O)c1ccc(B(O)O)cc1","CC(=O)Nc1c(Br)cc(Br)cc1C(C)=O"] | OB(O)c1ccc(B(O)O)cc1 | 2 | [
"vipea"
] | 1 |
MOL558485AC55AD13C4 | ["CC1(C)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21","Cn1nc(Br)nc1Br"] | CC1(C)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21 | 2 | [
"vipea"
] | 1 |
MOLB79F82228CD6F17E | ["OB(O)c1cc(F)c(B(O)O)cc1F","O=C(O)c1c(Br)sc(Br)c1C(=O)O"] | OB(O)c1cc(F)c(B(O)O)cc1F | 2 | [
"vipea"
] | 1 |
MOL250FB341DF668F88 | ["OB(O)c1cc2ccc3cc(B(O)O)cc4ccc(c1)c2c34","Brc1ccc2cccc(Br)c2n1"] | OB(O)c1cc2ccc3cc(B(O)O)cc4ccc(c1)c2c34 | 2 | [
"vipea"
] | 1 |
MOL92BE5C30BD8A27FC | ["OB(O)c1cc2ccc3cc(B(O)O)cc4ccc(c1)c2c34","Cc1c(Br)ccc(Br)c1Cl"] | OB(O)c1cc2ccc3cc(B(O)O)cc4ccc(c1)c2c34 | 2 | [
"vipea"
] | 1 |
MOL07675127E486952D | ["OB(O)c1ccc(B(O)O)c2nsnc12","COC(=O)c1cc(Br)[nH]c1Br"] | OB(O)c1ccc(B(O)O)c2nsnc12 | 2 | [
"vipea"
] | 1 |
MOLE50E28FCA0DA8D23 | ["OB(O)c1cc2cc3sc(B(O)O)cc3cc2s1","Brc1ccc(Br)c2nccnc12"] | OB(O)c1cc2cc3sc(B(O)O)cc3cc2s1 | 2 | [
"vipea"
] | 1 |
MOL5AF19C567ED83794 | ["CCC(C)(CCl)c1ccc(O)c(Br)c1"] | CCC(C)(CCl)c1ccc(O)c(Br)c1 | 1 | [
"omg_dft"
] | 1 |
MOL22498DBBA8D43BF7 | ["COCC(COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(C)=O)Cc1ccccc1Cl"] | COCC(COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(C)=O)Cc1ccccc1Cl | 1 | [
"omg_dft"
] | 1 |
MOL03789860F9AACD9C | ["COc1c(Br)ccnc1COC(=O)COCCOCCOCCOCCOCC(C)=O"] | COc1c(Br)ccnc1COC(=O)COCCOCCOCCOCCOCC(C)=O | 1 | [
"omg_dft"
] | 1 |
MOL31126B062D130C5E | ["CCCC(C)(SCC(C)=O)SCC(=O)Nc1ccccc1-c1ccccc1NC"] | CCCC(C)(SCC(C)=O)SCC(=O)Nc1ccccc1-c1ccccc1NC | 1 | [
"omg_dft"
] | 1 |
MOL03505EC52E39D485 | ["COc1cc(OC(=O)OC2CS(=O)(=O)CC2OC(C)=O)nc(SCCCl)n1"] | COc1cc(OC(=O)OC2CS(=O)(=O)CC2OC(C)=O)nc(SCCCl)n1 | 1 | [
"omg_dft"
] | 1 |
MOL59AAF38D24C1DFD3 | ["COCc1cccc(CCC(=O)OCc2cccc(CCC(C)=O)c2)c1"] | COCc1cccc(CCC(=O)OCc2cccc(CCC(C)=O)c2)c1 | 1 | [
"omg_dft"
] | 1 |
MOL09D781EC65BCC9D2 | ["CCOC(=O)C(CCC(C)=O)(CCC(=O)OCC(CCCCCl)COC)C(=O)OCC"] | CCOC(=O)C(CCC(C)=O)(CCC(=O)OCC(CCCCCl)COC)C(=O)OCC | 1 | [
"omg_dft"
] | 1 |
MOL776416AEDF856157 | ["CNc1ncnc(NC(=O)Nc2cccc(NC(C)=O)c2C)c1Cl"] | CNc1ncnc(NC(=O)Nc2cccc(NC(C)=O)c2C)c1Cl | 1 | [
"omg_dft"
] | 1 |
MOLB4A1619DD29317B1 | ["CNOCCOCCOCCOCCOCCOCCOCCOCCONC(=O)OCCOCCOC(C)=O"] | CNOCCOCCOCCOCCOCCOCCOCCOCCONC(=O)OCCOCCOC(C)=O | 1 | [
"omg_dft"
] | 1 |
MOL3DA41F52697A397F | ["OB(O)c1cc2ccc3cc(B(O)O)cc4ccc(c1)c2c34","O=[N+]([O-])c1ccc(Br)cc1Br"] | OB(O)c1cc2ccc3cc(B(O)O)cc4ccc(c1)c2c34 | 2 | [
"vipea"
] | 1 |
MOLDA4373E15042FC25 | ["OB(O)c1cc2ccc3cc(B(O)O)cc4ccc(c1)c2c34","Brc1c2c(c(Br)c3nsnc13)N=S=N2"] | OB(O)c1cc2ccc3cc(B(O)O)cc4ccc(c1)c2c34 | 2 | [
"vipea"
] | 1 |
MOL0F92081BBC5EC24C | ["OB(O)c1ccc(B(O)O)c2nsnc12","COc1cc(Br)c(N)c(Br)c1"] | OB(O)c1ccc(B(O)O)c2nsnc12 | 2 | [
"vipea"
] | 1 |
MOL03735149297BF8BE | ["OB(O)c1ccc(B(O)O)c2nsnc12","Brc1ccc2c(c1)sc1cc(Br)ccc12"] | OB(O)c1ccc(B(O)O)c2nsnc12 | 2 | [
"vipea"
] | 1 |
MOL73DA64FBC8CA5AD7 | ["CC1(C)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21","Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1"] | CC1(C)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21 | 2 | [
"vipea"
] | 1 |
MOL5D2084B5C40F3E5E | ["OB(O)c1cc2cc3sc(B(O)O)cc3cc2s1","N#Cc1cc(Br)c(F)cc1Br"] | OB(O)c1cc2cc3sc(B(O)O)cc3cc2s1 | 2 | [
"vipea"
] | 1 |
MOL2BE21F06F567F186 | ["OB(O)c1cc2cc3sc(B(O)O)cc3cc2s1","Brc1ccc2ccc3c(Br)ccc4ccc1c2c43"] | OB(O)c1cc2cc3sc(B(O)O)cc3cc2s1 | 2 | [
"vipea"
] | 1 |
MOL03998C9E21D0F42D | ["COc1ccc2ccccc2c1C=NNC(=O)C(=O)NN=Cc1c(OC(=O)C(CCC(C)=O)NC(=O)c2ccccc2)ccc2ccccc12"] | COc1ccc2ccccc2c1C=NNC(=O)C(=O)NN=Cc1c(OC(=O)C(CCC(C)=O)NC(=O)c2ccccc2)ccc2ccccc12 | 1 | [
"omg_dft"
] | 1 |
MOLED432E40CF7270FE | ["COc1ccc(C(OC)(c2ccc(OC)cc2)C(OC(=O)C(CSSCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1"] | COc1ccc(C(OC)(c2ccc(OC)cc2)C(OC(=O)C(CSSCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 | 1 | [
"omg_dft"
] | 1 |
MOLC0BD336C078B6218 | ["CNc1cc(OC)c(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)c(C(C)=O)cc2NS(=O)(=O)c2ccc(C)cc2)cc1C#N"] | CNc1cc(OC)c(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)c(C(C)=O)cc2NS(=O)(=O)c2ccc(C)cc2)cc1C#N | 1 | [
"omg_dft"
] | 1 |
MOLDB283975DDEDA549 | ["CNC(=S)SSC(=S)NC(=O)c1ccccc1C(=O)NCCCCCCNC(=O)c1ccccc1C(C)=O"] | CNC(=S)SSC(=S)NC(=O)c1ccccc1C(=O)NCCCCCCNC(=O)c1ccccc1C(C)=O | 1 | [
"omg_dft"
] | 1 |
MOL75F6E93DBC4903CB | ["CNN=C(NC(=O)c1ccccc1N=Nc1ccccc1C(C)=O)c1ccccc1"] | CNN=C(NC(=O)c1ccccc1N=Nc1ccccc1C(C)=O)c1ccccc1 | 1 | [
"omg_dft"
] | 1 |
MOL5B03389D557E8AB9 | ["CNc1cc(C)nc(NC(=O)c2ccccc2NC2=CC(=O)C(Nc3ccccc3C(C)=O)=CC2=O)n1"] | CNc1cc(C)nc(NC(=O)c2ccccc2NC2=CC(=O)C(Nc3ccccc3C(C)=O)=CC2=O)n1 | 1 | [
"omg_dft"
] | 1 |
MOL6C6D5CD9D2A2E24E | ["CNNC(=S)NCCNC(=S)NNC(=O)C(CC#N)C(=O)C(C)=O"] | CNNC(=S)NCCNC(=S)NNC(=O)C(CC#N)C(=O)C(C)=O | 1 | [
"omg_dft"
] | 1 |
MOLC2CD5D3A60232DC9 | ["CNC(=S)NN=C1C(C)=C(C)C(=NNC(=S)NC(=O)CCC(NS(=O)(=O)c2ccc(C)cc2)C(C)=O)C(C)=C1C"] | CNC(=S)NN=C1C(C)=C(C)C(=NNC(=S)NC(=O)CCC(NS(=O)(=O)c2ccc(C)cc2)C(C)=O)C(C)=C1C | 1 | [
"omg_dft"
] | 1 |
MOLDC13CFE4B648683C | ["CNc1nnc(SCCSc2nnc(NC(=O)CCC(NC(=O)OCc3ccccc3)C(C)=O)s2)s1"] | CNc1nnc(SCCSc2nnc(NC(=O)CCC(NC(=O)OCc3ccccc3)C(C)=O)s2)s1 | 1 | [
"omg_dft"
] | 1 |
MOLE7332B100C8C1959 | ["COc1cccc(OC(=O)C(CC(C)=O)NC(=O)C(Cl)Cl)c1-n1ccc(=O)[nH]1"] | COc1cccc(OC(=O)C(CC(C)=O)NC(=O)C(Cl)Cl)c1-n1ccc(=O)[nH]1 | 1 | [
"omg_dft"
] | 1 |
MOLDDEF952817681ABE | ["COc1ccccc1N=Cc1ccc(C=Nc2ccccc2OC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(C)=O)cc4)cc3)cc2)cc1"] | COc1ccccc1N=Cc1ccc(C=Nc2ccccc2OC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(C)=O)cc4)cc3)cc2)cc1 | 1 | [
"omg_dft"
] | 1 |
MOL771FA608D1B41150 | ["CNNC(=O)CCCCCCCCCCC(=O)NNC(=O)C(=O)N1CSCC1C(C)=O"] | CNNC(=O)CCCCCCCCCCC(=O)NNC(=O)C(=O)N1CSCC1C(C)=O | 1 | [
"omg_dft"
] | 1 |
MOL662DAC81FE0864CD | ["CCC(C)(OC)C1CC1C"] | CCC(C)(OC)C1CC1C | 1 | [
"omg_dft"
] | 1 |
MOLE94E49759809B51C | ["CCCC(OC)C(C)=O"] | CCCC(OC)C(C)=O | 1 | [
"omg_dft"
] | 1 |
MOL0B6FC0E5DA13FB4A | ["CNc1cc(C(=O)OC)cc(NC(=O)Nc2ccc(C)c(NC(C)=O)c2)c1C"] | CNc1cc(C(=O)OC)cc(NC(=O)Nc2ccc(C)c(NC(C)=O)c2)c1C | 1 | [
"omg_dft"
] | 1 |
MOL1C8ECA39C4EF89DB | ["CNc1c(SC)cc(SC)c(NC(=O)NCCCCCCNC(C)=O)c1C"] | CNc1c(SC)cc(SC)c(NC(=O)NCCCCCCNC(C)=O)c1C | 1 | [
"omg_dft"
] | 1 |
MOL274ADBF8CC16CAA9 | ["COC(CC(=O)c1ccccc1)C(=O)OC(CC(=O)c1ccccc1)C(C)=O"] | COC(CC(=O)c1ccccc1)C(=O)OC(CC(=O)c1ccccc1)C(C)=O | 1 | [
"omg_dft"
] | 1 |
MOL18C9D8DA1256E882 | ["COc1cc(Br)c(F)cc1C(OC(=O)C(OC)c1cc(F)c(Br)cc1OC)C(C)=O"] | COc1cc(Br)c(F)cc1C(OC(=O)C(OC)c1cc(F)c(Br)cc1OC)C(C)=O | 1 | [
"omg_dft"
] | 1 |
MOL5306A07859440FF2 | ["COC1=C(C(C2=C(OC(=O)C(CC(C)=O)c3ccccc3)CC(C)(C)CC2=O)c2ccc(OC)c(OC)c2)C(=O)CC(C)(C)C1"] | COC1=C(C(C2=C(OC(=O)C(CC(C)=O)c3ccccc3)CC(C)(C)CC2=O)c2ccc(OC)c(OC)c2)C(=O)CC(C)(C)C1 | 1 | [
"omg_dft"
] | 1 |
MOL52175A66E6AC407D | ["COCC(COC(=O)CCC(=O)Nc1ccccc1NC(=O)CCC(C)=O)N=Cc1ccc(F)cc1"] | COCC(COC(=O)CCC(=O)Nc1ccccc1NC(=O)CCC(C)=O)N=Cc1ccc(F)cc1 | 1 | [
"omg_dft"
] | 1 |
MOL1B9CFD6EE7B4877E | ["CNc1cc(O)cc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)c1C"] | CNc1cc(O)cc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)c1C | 1 | [
"omg_dft"
] | 1 |
MOLC0DBE07753DD6867 | ["CCOC(=O)c1nnn(-c2ccc(NC)cc2)c1NC(=O)CN(CC(C)=O)N=Cc1ccccc1OC"] | CCOC(=O)c1nnn(-c2ccc(NC)cc2)c1NC(=O)CN(CC(C)=O)N=Cc1ccccc1OC | 1 | [
"omg_dft"
] | 1 |
MOL8CF4B490B8AB9A39 | ["COc1ncnc(OC(=O)C2CC=CCC2C(C)=O)c1C1CCC1"] | COc1ncnc(OC(=O)C2CC=CCC2C(C)=O)c1C1CCC1 | 1 | [
"omg_dft"
] | 1 |
MOLF43D0FB95915E826 | ["CCOc1cc(C=Nc2ccccc2N=Cc2ccc(OC(=O)c3ccc(C=NNC(=S)NN=Cc4ccc(C(C)=O)cc4)cc3)c(OCC)c2)ccc1OC"] | CCOc1cc(C=Nc2ccccc2N=Cc2ccc(OC(=O)c3ccc(C=NNC(=S)NN=Cc4ccc(C(C)=O)cc4)cc3)c(OCC)c2)ccc1OC | 1 | [
"omg_dft"
] | 1 |
MOL13F780CA5C655F8D | ["CNNC(=S)NCCNC(=S)NNC(=O)CCc1c2ccccc2c(CCC(C)=O)c2ccccc12"] | CNNC(=S)NCCNC(=S)NNC(=O)CCc1c2ccccc2c(CCC(C)=O)c2ccccc12 | 1 | [
"omg_dft"
] | 1 |
MOLB1A29A7C1FB6C00B | ["CNc1nc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)c(F)cc1F"] | CNc1nc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)c(F)cc1F | 1 | [
"omg_dft"
] | 1 |
MOLDC90CCFE3706A960 | ["CNCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN(CC(C)=O)NS(C)(=O)=O"] | CNCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN(CC(C)=O)NS(C)(=O)=O | 1 | [
"omg_dft"
] | 1 |
MOLC99AB2779581149B | ["OB(O)c1ccc(-c2ccc(B(O)O)s2)s1","Brc1ccn2nc(Br)nc2c1"] | OB(O)c1ccc(-c2ccc(B(O)O)s2)s1 | 2 | [
"vipea"
] | 1 |
MOLD07D5F254AAC7662 | ["OB(O)c1ccc(B(O)O)cc1","CC(=S)Nc1cc(Br)ccc1Br"] | OB(O)c1ccc(B(O)O)cc1 | 2 | [
"vipea"
] | 1 |
MOLC8D3207C94850DE2 | ["OB(O)c1ccc2c(c1)[nH]c1cc(B(O)O)ccc12","Cn1c(Br)nc(F)c1Br"] | OB(O)c1ccc2c(c1)[nH]c1cc(B(O)O)ccc12 | 2 | [
"vipea"
] | 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 126 datasets, of which 95 are published openly and 4 behind their noncommercial terms; the other 27 link to their original sources. Start with the dataset collection.
Dataset cards list targets, units, files, and loading examples.
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.molecule_idisMOL+ the first 16 hex digits of sha256(structure_key). 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.
This index is licensed CC BY 4.0. Each dataset keeps its own license.
- Downloads last month
- 552