Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 100 items • Updated • 1
Datasets:
Drug_ID stringlengths 2 8 | Drug stringlengths 4 173 | Y stringclasses 2
values | SMILES_original stringlengths 4 173 | SMILES_canonical stringlengths 4 169 | structure_key stringlengths 8 173 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 101k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|
5339681 | s1c2c(CCCC2)c2c1ncn(\N=C\c1occc1)c2=O | 0 | s1c2c(CCCC2)c2c1ncn(\N=C\c1occc1)c2=O | O=c1c2c3c(sc2ncn1/N=C/c1ccco1)CCCC3 | ["O=c1c2c3c(sc2ncn1/N=C/c1ccco1)CCCC3"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 74 | 1 |
2913826 | O=C1NCCCC1C(=O)NCCN1C(=O)CCC1=O | 0 | O=C1NCCCC1C(=O)NCCN1C(=O)CCC1=O | O=C1NCCCC1C(=O)NCCN1C(=O)CCC1=O | ["O=C1NCCCC1C(=O)NCCN1C(=O)CCC1=O"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 161 | 1 |
1491613 | S=c1n(c(c(c(N2CCN(CC2)C(=O)c2occc2)n1)C(=O)C)C)CC | 0 | S=c1n(c(c(c(N2CCN(CC2)C(=O)c2occc2)n1)C(=O)C)C)CC | CCn1c(C)c(C(C)=O)c(N2CCN(C(=O)c3ccco3)CC2)nc1=S | ["CCn1c(C)c(C(C)=O)c(N2CCN(C(=O)c3ccco3)CC2)nc1=S"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 266 | 1 |
785748 | Clc1cc(CN2CCC(CC2)Cc2ccccc2)ccc1 | 0 | Clc1cc(CN2CCC(CC2)Cc2ccccc2)ccc1 | Clc1cccc(CN2CCC(Cc3ccccc3)CC2)c1 | ["Clc1cccc(CN2CCC(Cc3ccccc3)CC2)c1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 355 | 1 |
5309604 | O=C(N1CCN(CC1)c1c(c(ccc1)C)C)Cn1nc(c2c(c1=O)cccc2)Cc1ccncc1 | 0 | O=C(N1CCN(CC1)c1c(c(ccc1)C)C)Cn1nc(c2c(c1=O)cccc2)Cc1ccncc1 | Cc1cccc(N2CCN(C(=O)Cn3nc(Cc4ccncc4)c4ccccc4c3=O)CC2)c1C | ["Cc1cccc(N2CCN(C(=O)Cn3nc(Cc4ccncc4)c4ccccc4c3=O)CC2)c1C"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 646 | 1 |
2368779 | s1c(C(=O)N2C(CCC2)C(OCC(=O)Nc2ccc(OC)cc2)=O)ccc1 | 0 | s1c(C(=O)N2C(CCC2)C(OCC(=O)Nc2ccc(OC)cc2)=O)ccc1 | COc1ccc(NC(=O)COC(=O)C2CCCN2C(=O)c2cccs2)cc1 | ["COc1ccc(NC(=O)COC(=O)C2CCCN2C(=O)c2cccs2)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 654 | 1 |
647886 | O1C(CCC1)CNC(=O)c1c(n(CCCOC)c2nc3n(c(=O)c2c1)cccc3)=N | 0 | O1C(CCC1)CNC(=O)c1c(n(CCCOC)c2nc3n(c(=O)c2c1)cccc3)=N | COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21 | ["COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 685 | 1 |
2058861 | O(CCCN1CCCC1)c1c(cccc1)C | 0 | O(CCCN1CCCC1)c1c(cccc1)C | Cc1ccccc1OCCCN1CCCC1 | ["Cc1ccccc1OCCCN1CCCC1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 686 | 1 |
3237789 | o1c2c3c(n(c(=O)c2nc1CCCCC)C)cccc3 | 0 | o1c2c3c(n(c(=O)c2nc1CCCCC)C)cccc3 | CCCCCc1nc2c(=O)n(C)c3ccccc3c2o1 | ["CCCCCc1nc2c(=O)n(C)c3ccccc3c2o1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 695 | 1 |
3239751 | S(c1nc(N)c(c(C(C)C)c1C#N)C#N)CC(=O)c1cc2c(oc1=O)cccc2 | 0 | S(c1nc(N)c(c(C(C)C)c1C#N)C#N)CC(=O)c1cc2c(oc1=O)cccc2 | CC(C)c1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N | ["CC(C)c1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 756 | 1 |
3238237 | O(CC(=O)NCCn1c2c(cc1)cccc2)c1ccccc1 | 0 | O(CC(=O)NCCn1c2c(cc1)cccc2)c1ccccc1 | O=C(COc1ccccc1)NCCn1ccc2ccccc21 | ["O=C(COc1ccccc1)NCCn1ccc2ccccc21"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 758 | 1 |
2160234 | Clc1cc(n2nc3c(CS(=O)C3)c2NC(=O)Cc2cc(ccc2)C)ccc1 | 0 | Clc1cc(n2nc3c(CS(=O)C3)c2NC(=O)Cc2cc(ccc2)C)ccc1 | Cc1cccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)c1 | ["Cc1cccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)c1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 862 | 1 |
6877457 | Fc1cc(ccc1)C(=O)N\N=C\c1cc(OC(=O)/C=C\c2ccc(OC)cc2)ccc1 | 0 | Fc1cc(ccc1)C(=O)N\N=C\c1cc(OC(=O)/C=C\c2ccc(OC)cc2)ccc1 | COc1ccc(/C=C\C(=O)Oc2cccc(/C=N/NC(=O)c3cccc(F)c3)c2)cc1 | ["COc1ccc(/C=C\\C(=O)Oc2cccc(/C=N/NC(=O)c3cccc(F)c3)c2)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 898 | 1 |
974074 | S(c1n(c(nn1)Cc1c2c([nH]c1C)cccc2)CC)CC(=O)N | 0 | S(c1n(c(nn1)Cc1c2c([nH]c1C)cccc2)CC)CC(=O)N | CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(N)=O | ["CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(N)=O"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 950 | 1 |
1445243 | O=C(NC1CCCC1)CN(c1c(OC)cccc1)C(=O)c1cn(nc1)C(C)C | 0 | O=C(NC1CCCC1)CN(c1c(OC)cccc1)C(=O)c1cn(nc1)C(C)C | COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1cnn(C(C)C)c1 | ["COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1cnn(C(C)C)c1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 1,077 | 1 |
2838549 | FC(F)(F)c1ccc(CN2C(CCCC2)C(OCC)=O)cc1 | 0 | FC(F)(F)c1ccc(CN2C(CCCC2)C(OCC)=O)cc1 | CCOC(=O)C1CCCCN1Cc1ccc(C(F)(F)F)cc1 | ["CCOC(=O)C1CCCCN1Cc1ccc(C(F)(F)F)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 1,206 | 1 |
2859420 | O1C(CCC1)CNC(=O)c1cc(OC)cc(OC)c1 | 0 | O1C(CCC1)CNC(=O)c1cc(OC)cc(OC)c1 | COc1cc(OC)cc(C(=O)NCC2CCCO2)c1 | ["COc1cc(OC)cc(C(=O)NCC2CCCO2)c1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 1,358 | 1 |
645579 | Clc1c(CN(C(=O)c2oc(CN3CCOCC3)cc2)CC(=O)NCc2ccccc2)cccc1 | 0 | Clc1c(CN(C(=O)c2oc(CN3CCOCC3)cc2)CC(=O)NCc2ccccc2)cccc1 | O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCc1ccccc1 | ["O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCc1ccccc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 1,418 | 1 |
2160304 | Clc1cc(n2nc3c(CS(=O)C3)c2NC(=O)Cc2ccc(OC)cc2)ccc1 | 0 | Clc1cc(n2nc3c(CS(=O)C3)c2NC(=O)Cc2ccc(OC)cc2)ccc1 | COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)cc1 | ["COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 1,439 | 1 |
24747230 | s1c(C=2CC3N(C(CC3)C2C(OC)=O)C(=O)NC2CCCCC2)cc2c1cccc2 | 0 | s1c(C=2CC3N(C(CC3)C2C(OC)=O)C(=O)NC2CCCCC2)cc2c1cccc2 | COC(=O)C1=C(c2cc3ccccc3s2)CC2CCC1N2C(=O)NC1CCCCC1 | ["COC(=O)C1=C(c2cc3ccccc3s2)CC2CCC1N2C(=O)NC1CCCCC1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 1,444 | 1 |
9549693 | OC(=O)C(N\C(C)=C/C(=O)C)Cc1c2c([nH]c1)cccc2 | 0 | OC(=O)C(N\C(C)=C/C(=O)C)Cc1c2c([nH]c1)cccc2 | CC(=O)/C=C(/C)NC(Cc1c[nH]c2ccccc12)C(=O)O | ["CC(=O)/C=C(/C)NC(Cc1c[nH]c2ccccc12)C(=O)O"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 1,568 | 1 |
664920 | O1C(CCC1)COC(=O)c1c(n(CCC(C)C)c2nc3c(nc12)cccc3)N | 0 | O1C(CCC1)COC(=O)c1c(n(CCC(C)C)c2nc3c(nc12)cccc3)N | CC(C)CCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21 | ["CC(C)CCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 1,578 | 1 |
644649 | Clc1cc(C(=O)CN2c3c(OCC2=O)cccc3)ccc1 | 0 | Clc1cc(C(=O)CN2c3c(OCC2=O)cccc3)ccc1 | O=C(CN1C(=O)COc2ccccc21)c1cccc(Cl)c1 | ["O=C(CN1C(=O)COc2ccccc21)c1cccc(Cl)c1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 1,757 | 1 |
649802 | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)COc2c(OCC)cccc2)cc1 | 0 | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)COc2c(OCC)cccc2)cc1 | CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | ["CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 1,882 | 1 |
660126 | S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)COc2c(OC)cccc2)cc1 | 0 | S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)COc2c(OC)cccc2)cc1 | COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 | ["COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 1,904 | 1 |
4240685 | O=C(NC(C1C2CC(C1)CC2)C)c1ccc(N(C)C)cc1 | 0 | O=C(NC(C1C2CC(C1)CC2)C)c1ccc(N(C)C)cc1 | CC(NC(=O)c1ccc(N(C)C)cc1)C1CC2CCC1C2 | ["CC(NC(=O)c1ccc(N(C)C)cc1)C1CC2CCC1C2"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 1,926 | 1 |
663244 | O=c1n(c(=O)n(c2nc(n(c12)CCc1ccccc1)CN(Cc1ccccc1)C)C)C | 0 | O=c1n(c(=O)n(c2nc(n(c12)CCc1ccccc1)CN(Cc1ccccc1)C)C)C | CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1 | ["CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,034 | 1 |
2057884 | Brc1c(OCCCCCN2CCCC2)cccc1 | 0 | Brc1c(OCCCCCN2CCCC2)cccc1 | Brc1ccccc1OCCCCCN1CCCC1 | ["Brc1ccccc1OCCCCCN1CCCC1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,136 | 1 |
79437 | O=c1n(c(=O)n(c2[nH]c(=O)n(c12)C)C)C | 0 | O=c1n(c(=O)n(c2[nH]c(=O)n(c12)C)C)C | Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O | ["Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,329 | 1 |
693068 | Fc1cc(C(=O)Nc2ccncc2)ccc1 | 0 | Fc1cc(C(=O)Nc2ccncc2)ccc1 | O=C(Nc1ccncc1)c1cccc(F)c1 | ["O=C(Nc1ccncc1)c1cccc(F)c1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,347 | 1 |
730108 | O=C(Nc1c(cccc1)C(=O)Nc1ccccc1)C1CCCCC1 | 0 | O=C(Nc1c(cccc1)C(=O)Nc1ccccc1)C1CCCCC1 | O=C(Nc1ccccc1)c1ccccc1NC(=O)C1CCCCC1 | ["O=C(Nc1ccccc1)c1ccccc1NC(=O)C1CCCCC1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,351 | 1 |
679754 | o1c(CNc2n3c(nc4c3cccc4)c(c(c2)C)C#N)ccc1 | 0 | o1c(CNc2n3c(nc4c3cccc4)c(c(c2)C)C#N)ccc1 | Cc1cc(NCc2ccco2)n2c(nc3ccccc32)c1C#N | ["Cc1cc(NCc2ccco2)n2c(nc3ccccc32)c1C#N"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,404 | 1 |
49968 | N(C(C)C)c1nc(NC(C)C)nc(n1)N(C)C#N | 0 | N(C(C)C)c1nc(NC(C)C)nc(n1)N(C)C#N | CC(C)Nc1nc(NC(C)C)nc(N(C)C#N)n1 | ["CC(C)Nc1nc(NC(C)C)nc(N(C)C#N)n1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,415 | 1 |
5708002 | Clc1ccc(/C=C\c2[nH]c3c(n2)cccc3)cc1 | 0 | Clc1ccc(/C=C\c2[nH]c3c(n2)cccc3)cc1 | Clc1ccc(/C=C\c2nc3ccccc3[nH]2)cc1 | ["Clc1ccc(/C=C\\c2nc3ccccc3[nH]2)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,438 | 1 |
15945511 | Clc1ccc(CNC(=O)C2CCC(CC2)CNC2=C(N3CCCCC3)C(=O)C2=O)cc1 | 0 | Clc1ccc(CNC(=O)C2CCC(CC2)CNC2=C(N3CCCCC3)C(=O)C2=O)cc1 | O=C(NCc1ccc(Cl)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1 | ["O=C(NCc1ccc(Cl)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,616 | 1 |
750061 | n1(nnnc1)c1c2c(nccc2)c(cc1)C | 0 | n1(nnnc1)c1c2c(nccc2)c(cc1)C | Cc1ccc(-n2cnnn2)c2cccnc12 | ["Cc1ccc(-n2cnnn2)c2cccnc12"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,642 | 1 |
5505688 | O(c1c(OC)cc(cc1)/C=N\n1cnnc1)CC(=O)Nc1ccc(cc1)C | 0 | O(c1c(OC)cc(cc1)/C=N\n1cnnc1)CC(=O)Nc1ccc(cc1)C | COc1cc(/C=N\n2cnnc2)ccc1OCC(=O)Nc1ccc(C)cc1 | ["COc1cc(/C=N\\n2cnnc2)ccc1OCC(=O)Nc1ccc(C)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,654 | 1 |
6623006 | s1c2c(cnn(CC(=O)NCC(OC)OC)c2=O)cc1 | 0 | s1c2c(cnn(CC(=O)NCC(OC)OC)c2=O)cc1 | COC(CNC(=O)Cn1ncc2ccsc2c1=O)OC | ["COC(CNC(=O)Cn1ncc2ccsc2c1=O)OC"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,814 | 1 |
3236187 | S\1C(CC(=O)Nc2sc(c(c2C(OC)=O)C)C)C(=O)N(C1=N\CC)CC | 0 | S\1C(CC(=O)Nc2sc(c(c2C(OC)=O)C)C)C(=O)N(C1=N\CC)CC | CC/N=C1/SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC | ["CC/N=C1/SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 2,977 | 1 |
2963113 | Clc1c(CC(=O)NCCCn2ccnc2)c(F)ccc1 | 0 | Clc1c(CC(=O)NCCCn2ccnc2)c(F)ccc1 | O=C(Cc1c(F)cccc1Cl)NCCCn1ccnc1 | ["O=C(Cc1c(F)cccc1Cl)NCCCn1ccnc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,029 | 1 |
1246292 | s1c(cc(C(=O)NCc2c(F)cccc2)c1)C | 0 | s1c(cc(C(=O)NCc2c(F)cccc2)c1)C | Cc1cc(C(=O)NCc2ccccc2F)cs1 | ["Cc1cc(C(=O)NCc2ccccc2F)cs1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,058 | 1 |
664737 | S(=O)(=O)(c1c(n(c2nc3n(c(=O)c2c1)cccc3)CC)=N)c1ccc(F)cc1 | 0 | S(=O)(=O)(c1c(n(c2nc3n(c(=O)c2c1)cccc3)CC)=N)c1ccc(F)cc1 | CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21 | ["CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,061 | 1 |
3206178 | s1c(CN(C(c2occc2)C(=O)NCc2occc2)C(=O)Cn2nnc3c2cccc3)ccc1 | 0 | s1c(CN(C(c2occc2)C(=O)NCc2occc2)C(=O)Cn2nnc3c2cccc3)ccc1 | O=C(NCc1ccco1)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 | ["O=C(NCc1ccco1)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,223 | 1 |
659096 | s1c(N2C(=O)C3C4C5(C(C3C2=O)C=C4)CC5)ncc1 | 0 | s1c(N2C(=O)C3C4C5(C(C3C2=O)C=C4)CC5)ncc1 | O=C1C2C(C(=O)N1c1nccs1)C1C=CC2C12CC2 | ["O=C1C2C(C(=O)N1c1nccs1)C1C=CC2C12CC2"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,267 | 1 |
829545 | S(CC(=O)c1ccccc1)c1nc(N)cc(n1)N | 0 | S(CC(=O)c1ccccc1)c1nc(N)cc(n1)N | Nc1cc(N)nc(SCC(=O)c2ccccc2)n1 | ["Nc1cc(N)nc(SCC(=O)c2ccccc2)n1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,387 | 1 |
3237549 | O1CCN(CC1)C(=O)C1ON=C(C1)c1cc(OC)ccc1 | 0 | O1CCN(CC1)C(=O)C1ON=C(C1)c1cc(OC)ccc1 | COc1cccc(C2=NOC(C(=O)N3CCOCC3)C2)c1 | ["COc1cccc(C2=NOC(C(=O)N3CCOCC3)C2)c1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,614 | 1 |
976941 | O1c2cc(CNC(=O)c3cc4nnn(c4cc3)C)ccc2OC1 | 0 | O1c2cc(CNC(=O)c3cc4nnn(c4cc3)C)ccc2OC1 | Cn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21 | ["Cn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,645 | 1 |
1735846 | s1c2CCCCc2c(c1NC(=O)CSc1nc2c(CCc3c2cccc3)c(n1)C(F)(F)F)C#N | 0 | s1c2CCCCc2c(c1NC(=O)CSc1nc2c(CCc3c2cccc3)c(n1)C(F)(F)F)C#N | N#Cc1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)sc2c1CCCC2 | ["N#Cc1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)sc2c1CCCC2"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,702 | 1 |
279869 | Brc1ccc(NC(=O)c2nccnc2)cc1 | 0 | Brc1ccc(NC(=O)c2nccnc2)cc1 | O=C(Nc1ccc(Br)cc1)c1cnccn1 | ["O=C(Nc1ccc(Br)cc1)c1cnccn1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,765 | 1 |
1889301 | O=c1n(nc(c2cc(c(cc2)C)CNC(=O)/C=C\c2ccccc2)c2c1cccc2)C | 0 | O=c1n(nc(c2cc(c(cc2)C)CNC(=O)/C=C\c2ccccc2)c2c1cccc2)C | Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)/C=C\c1ccccc1 | ["Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)/C=C\\c1ccccc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,780 | 1 |
6602762 | O1CCN(CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C)CC1 | 0 | O1CCN(CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C)CC1 | COc1cc(C(=O)OC(C)CN2CCOCC2)cc(OC)c1OC | ["COc1cc(C(=O)OC(C)CN2CCOCC2)cc(OC)c1OC"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,897 | 1 |
760049 | s1c(cc2c1ncn(c2=O)c1ccc(cc1)C)CC | 0 | s1c(cc2c1ncn(c2=O)c1ccc(cc1)C)CC | CCc1cc2c(=O)n(-c3ccc(C)cc3)cnc2s1 | ["CCc1cc2c(=O)n(-c3ccc(C)cc3)cnc2s1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,969 | 1 |
1358578 | s1c2cc(N3C(=O)c4c(C3=O)cccc4)ccc2nc1SCC(=O)Nc1c(c(ccc1)C)C | 0 | s1c2cc(N3C(=O)c4c(C3=O)cccc4)ccc2nc1SCC(=O)Nc1c(c(ccc1)C)C | Cc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1C | ["Cc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1C"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,970 | 1 |
669080 | O=C(N1CCc2c1cccc2)c1cccnc1 | 0 | O=C(N1CCc2c1cccc2)c1cccnc1 | O=C(c1cccnc1)N1CCc2ccccc21 | ["O=C(c1cccnc1)N1CCc2ccccc21"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 3,990 | 1 |
889639 | Brc1cc(Cn2c(=O)c3n(cnc3n(c2=O)C)C)ccc1 | 0 | Brc1cc(Cn2c(=O)c3n(cnc3n(c2=O)C)C)ccc1 | Cn1cnc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C | ["Cn1cnc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 4,114 | 1 |
784994 | S(CC(=O)c1c(O)cc(O)cc1)c1nc(cc(n1)C)C | 0 | S(CC(=O)c1c(O)cc(O)cc1)c1nc(cc(n1)C)C | Cc1cc(C)nc(SCC(=O)c2ccc(O)cc2O)n1 | ["Cc1cc(C)nc(SCC(=O)c2ccc(O)cc2O)n1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 4,184 | 1 |
3243507 | O(CC(=O)Nc1ccc(c2nc3n(c2)cccn3)cc1)C | 0 | O(CC(=O)Nc1ccc(c2nc3n(c2)cccn3)cc1)C | COCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1 | ["COCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 4,260 | 1 |
9550893 | O=C(Nc1ccc(cc1)C)CCn1nc(cc1C)C | 0 | O=C(Nc1ccc(cc1)C)CCn1nc(cc1C)C | Cc1ccc(NC(=O)CCn2nc(C)cc2C)cc1 | ["Cc1ccc(NC(=O)CCn2nc(C)cc2C)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 4,332 | 1 |
659868 | s1c2c(n3c1nnc(c3=O)C)c(=O)n(c2=O)c1ccc(cc1)C | 0 | s1c2c(n3c1nnc(c3=O)C)c(=O)n(c2=O)c1ccc(cc1)C | Cc1ccc(N2C(=O)c3sc4nnc(C)c(=O)n4c3C2=O)cc1 | ["Cc1ccc(N2C(=O)c3sc4nnc(C)c(=O)n4c3C2=O)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 4,391 | 1 |
712350 | OCCn1c2c(c(c1C)C(=O)C)cc(O)cc2 | 0 | OCCn1c2c(c(c1C)C(=O)C)cc(O)cc2 | CC(=O)c1c(C)n(CCO)c2ccc(O)cc12 | ["CC(=O)c1c(C)n(CCO)c2ccc(O)cc12"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 4,412 | 1 |
16060394 | Clc1c(c2oc3c(NS(=O)(=O)c4c(OC(F)(F)F)cccc4)ccc(O)c3c(=O)c2)cccc1 | 0 | Clc1c(c2oc3c(NS(=O)(=O)c4c(OC(F)(F)F)cccc4)ccc(O)c3c(=O)c2)cccc1 | O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3ccccc3OC(F)(F)F)ccc(O)c12 | ["O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3ccccc3OC(F)(F)F)ccc(O)c12"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 4,498 | 1 |
3149567 | S\1C(CC(=O)NCC)C(=O)N(C1=N/CC)CC | 0 | S\1C(CC(=O)NCC)C(=O)N(C1=N/CC)CC | CC/N=C1\SC(CC(=O)NCC)C(=O)N1CC | ["CC/N=C1\\SC(CC(=O)NCC)C(=O)N1CC"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 4,550 | 1 |
2699969 | Brc1c(NC(=O)CN(CC(=O)Nc2c(cccc2C)C)C)ccc(c1)C | 0 | Brc1c(NC(=O)CN(CC(=O)Nc2c(cccc2C)C)C)ccc(c1)C | Cc1ccc(NC(=O)CN(C)CC(=O)Nc2c(C)cccc2C)c(Br)c1 | ["Cc1ccc(NC(=O)CN(C)CC(=O)Nc2c(C)cccc2C)c(Br)c1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 4,788 | 1 |
739638 | O(c1c2ncccc2ccc1)C(=O)c1occc1 | 0 | O(c1c2ncccc2ccc1)C(=O)c1occc1 | O=C(Oc1cccc2cccnc12)c1ccco1 | ["O=C(Oc1cccc2cccnc12)c1ccco1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 4,803 | 1 |
2933464 | O(C(=O)Nc1ccc(N(CC)CC)cc1)C | 0 | O(C(=O)Nc1ccc(N(CC)CC)cc1)C | CCN(CC)c1ccc(NC(=O)OC)cc1 | ["CCN(CC)c1ccc(NC(=O)OC)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 4,885 | 1 |
2621589 | S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)CSc1n(CCOC)cnn1 | 0 | S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)CSc1n(CCOC)cnn1 | COCCn1cnnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 | ["COCCn1cnnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 4,992 | 1 |
3211878 | O=C(NC1CCCCC1)CN(c1cc(OC)c(OC)cc1)C(=O)CNC(=O)c1occc1 | 0 | O=C(NC1CCCCC1)CN(c1cc(OC)c(OC)cc1)C(=O)CNC(=O)c1occc1 | COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1OC | ["COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1OC"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,031 | 1 |
764599 | OC(=O)c1ccc(N2CCCCC2)cc1 | 0 | OC(=O)c1ccc(N2CCCCC2)cc1 | O=C(O)c1ccc(N2CCCCC2)cc1 | ["O=C(O)c1ccc(N2CCCCC2)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,058 | 1 |
3676411 | S=C1NC(c2cc(OC)c(OC)cc2)C=C(N1)c1ccc(OC)cc1 | 0 | S=C1NC(c2cc(OC)c(OC)cc2)C=C(N1)c1ccc(OC)cc1 | COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)NC(=S)N2)cc1 | ["COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)NC(=S)N2)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,334 | 1 |
3235618 | s1c2ncnc(N3C(CCCC3)C)c2cc1C | 0 | s1c2ncnc(N3C(CCCC3)C)c2cc1C | Cc1cc2c(N3CCCCC3C)ncnc2s1 | ["Cc1cc2c(N3CCCCC3C)ncnc2s1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,336 | 1 |
2439149 | s1c(CN(C(=O)CSc2n(nnn2)C)C)ccc1 | 0 | s1c(CN(C(=O)CSc2n(nnn2)C)C)ccc1 | CN(Cc1cccs1)C(=O)CSc1nnnn1C | ["CN(Cc1cccs1)C(=O)CSc1nnnn1C"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,339 | 1 |
3150753 | S(c1n(CC(C)C)c(=O)c2c(n1)cccc2)Cc1[nH]c2c(c(=O)n1)cccc2 | 0 | S(c1n(CC(C)C)c(=O)c2c(n1)cccc2)Cc1[nH]c2c(c(=O)n1)cccc2 | CC(C)Cn1c(SCc2nc(=O)c3ccccc3[nH]2)nc2ccccc2c1=O | ["CC(C)Cn1c(SCc2nc(=O)c3ccccc3[nH]2)nc2ccccc2c1=O"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,457 | 1 |
11296670 | O=C1N(C(Cc2ccc(O)cc2)C(=O)Nc2c(C(=O)NC(C(=O)N(C(C(=O)NC1CC(C)C)Cc1ccccc1)C)C)cccc2)C | 0 | O=C1N(C(Cc2ccc(O)cc2)C(=O)Nc2c(C(=O)NC(C(=O)N(C(C(=O)NC1CC(C)C)Cc1ccccc1)C)C)cccc2)C | CC(C)CC1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)N(C)C1=O | ["CC(C)CC1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)N(C)C1=O"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,532 | 1 |
2206036 | S(=O)(=O)(N(c1cc(cc(c1)C)C)CC(=O)Nc1c(SC)cccc1)C | 0 | S(=O)(=O)(N(c1cc(cc(c1)C)C)CC(=O)Nc1c(SC)cccc1)C | CSc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O | ["CSc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,570 | 1 |
6602582 | s1c(C(OC(CN(Cc2ccccc2)C)C)=O)ccc1 | 0 | s1c(C(OC(CN(Cc2ccccc2)C)C)=O)ccc1 | CC(CN(C)Cc1ccccc1)OC(=O)c1cccs1 | ["CC(CN(C)Cc1ccccc1)OC(=O)c1cccs1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,583 | 1 |
2410779 | Fc1ccc(OCCOC(=O)c2nn3c(cc(nc3n2)C)C)cc1 | 0 | Fc1ccc(OCCOC(=O)c2nn3c(cc(nc3n2)C)C)cc1 | Cc1cc(C)n2nc(C(=O)OCCOc3ccc(F)cc3)nc2n1 | ["Cc1cc(C)n2nc(C(=O)OCCOc3ccc(F)cc3)nc2n1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,624 | 1 |
697176 | n12C(Cc3c(c1nnc2c1ccccc1)cccc3)(C)C | 0 | n12C(Cc3c(c1nnc2c1ccccc1)cccc3)(C)C | CC1(C)Cc2ccccc2-c2nnc(-c3ccccc3)n21 | ["CC1(C)Cc2ccccc2-c2nnc(-c3ccccc3)n21"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,657 | 1 |
1355914 | Clc1c(cc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ncc(Cl)cc1 | 0 | Clc1c(cc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ncc(Cl)cc1 | O=C(Nc1ccc(Cl)cn1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl | ["O=C(Nc1ccc(Cl)cn1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,905 | 1 |
9551205 | O1C2(N(C(=O)NC(C2)c2c1cccc2)c1cc(ccc1)C(=O)Nc1ccc(OC)cc1)C | 0 | O1C2(N(C(=O)NC(C2)c2c1cccc2)c1cc(ccc1)C(=O)Nc1ccc(OC)cc1)C | COc1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)cc1 | ["COc1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,944 | 1 |
1245933 | s1c(c(nc1NC(=O)c1oc2c(c1C)cccc2)C)C(=O)N(C)C | 0 | s1c(c(nc1NC(=O)c1oc2c(c1C)cccc2)C)C(=O)N(C)C | Cc1nc(NC(=O)c2oc3ccccc3c2C)sc1C(=O)N(C)C | ["Cc1nc(NC(=O)c2oc3ccccc3c2C)sc1C(=O)N(C)C"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 5,977 | 1 |
2998470 | O=C1N(C(=O)NC1(c1ccccc1)C)CC(=O)Nc1cc(ccc1)C#N | 0 | O=C1N(C(=O)NC1(c1ccccc1)C)CC(=O)Nc1cc(ccc1)C#N | CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O | ["CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,002 | 1 |
2902549 | Brc1c(n(nc1)C)C(=O)Nc1c(F)cc(F)cc1 | 0 | Brc1c(n(nc1)C)C(=O)Nc1c(F)cc(F)cc1 | Cn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F | ["Cn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,026 | 1 |
656351 | Clc1ccc(C(=O)NC2CCCCNC2=O)cc1 | 0 | Clc1ccc(C(=O)NC2CCCCNC2=O)cc1 | O=C(NC1CCCCNC1=O)c1ccc(Cl)cc1 | ["O=C(NC1CCCCNC1=O)c1ccc(Cl)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,074 | 1 |
995289 | Clc1c(Cn2nc(c(NC(=O)c3sc4c(c3Cl)cccc4)c2C)C)c(Cl)ccc1 | 0 | Clc1c(Cn2nc(c(NC(=O)c3sc4c(c3Cl)cccc4)c2C)C)c(Cl)ccc1 | Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl | ["Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,117 | 1 |
5307617 | O1CCN(CC1)C(=O)c1n(nc(c1)C)c1ccccc1 | 0 | O1CCN(CC1)C(=O)c1n(nc(c1)C)c1ccccc1 | Cc1cc(C(=O)N2CCOCC2)n(-c2ccccc2)n1 | ["Cc1cc(C(=O)N2CCOCC2)n(-c2ccccc2)n1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,148 | 1 |
1069133 | O=C(Nc1c(cc(cc1C)C)C)CCN(CCc1cc(OC)c(OC)cc1)C | 0 | O=C(Nc1c(cc(cc1C)C)C)CCN(CCc1cc(OC)c(OC)cc1)C | COc1ccc(CCN(C)CCC(=O)Nc2c(C)cc(C)cc2C)cc1OC | ["COc1ccc(CCN(C)CCC(=O)Nc2c(C)cc(C)cc2C)cc1OC"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,172 | 1 |
974664 | Clc1cc(n2c(c(cc2C)C=O)C)c(OC)cc1OC | 0 | Clc1cc(n2c(c(cc2C)C=O)C)c(OC)cc1OC | COc1cc(OC)c(-n2c(C)cc(C=O)c2C)cc1Cl | ["COc1cc(OC)c(-n2c(C)cc(C=O)c2C)cc1Cl"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,186 | 1 |
1255350 | s1c(C(=O)N2CCOCC2)c(c(c1N)C(OC)=O)C | 0 | s1c(C(=O)N2CCOCC2)c(c(c1N)C(OC)=O)C | COC(=O)c1c(N)sc(C(=O)N2CCOCC2)c1C | ["COC(=O)c1c(N)sc(C(=O)N2CCOCC2)c1C"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,220 | 1 |
9550699 | s1c2c(CCCC2)c(C(=O)N2CCN(CC2)c2cc(ccc2)C(F)(F)F)c1 | 0 | s1c2c(CCCC2)c(C(=O)N2CCN(CC2)c2cc(ccc2)C(F)(F)F)c1 | O=C(c1csc2c1CCCC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1 | ["O=C(c1csc2c1CCCC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,356 | 1 |
2125828 | S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)CC(=O)Nc1sc(SCC)nn1 | 0 | S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)CC(=O)Nc1sc(SCC)nn1 | CCSc1nnc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1 | ["CCSc1nnc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,377 | 1 |
2225058 | S(=O)(=O)(N(c1cc2OCOc2cc1)CC(=O)Nc1c(C(=O)NCCOC)cccc1)C | 0 | S(=O)(=O)(N(c1cc2OCOc2cc1)CC(=O)Nc1c(C(=O)NCCOC)cccc1)C | COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O | ["COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,388 | 1 |
2222160 | Brc1oc(C(=O)Nc2c(N3CCN(CC3)C)cccc2)cc1 | 0 | Brc1oc(C(=O)Nc2c(N3CCN(CC3)C)cccc2)cc1 | CN1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1 | ["CN1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,421 | 1 |
5413766 | O\N=C1\CCc2c3c1cccc3ccc2 | 0 | O\N=C1\CCc2c3c1cccc3ccc2 | O/N=C1/CCc2cccc3cccc1c23 | ["O/N=C1/CCc2cccc3cccc1c23"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,463 | 1 |
1246330 | Clc1ccc(CCNC(=O)c2c(onc2C)C)cc1 | 0 | Clc1ccc(CCNC(=O)c2c(onc2C)C)cc1 | Cc1noc(C)c1C(=O)NCCc1ccc(Cl)cc1 | ["Cc1noc(C)c1C(=O)NCCc1ccc(Cl)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,464 | 1 |
4464091 | S(=O)(=O)(N1CCOCC1)c1c(ccc(NC(=O)c2sc3CCCc3c2)c1)C | 0 | S(=O)(=O)(N1CCOCC1)c1c(ccc(NC(=O)c2sc3CCCc3c2)c1)C | Cc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1S(=O)(=O)N1CCOCC1 | ["Cc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1S(=O)(=O)N1CCOCC1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,504 | 1 |
4694452 | O=C(NC1CCCCC1)C(N(c1ccc(cc1)C)C(=O)c1ncccc1)(CC)C | 0 | O=C(NC1CCCCC1)C(N(c1ccc(cc1)C)C(=O)c1ncccc1)(CC)C | CCC(C)(C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccc(C)cc1 | ["CCC(C)(C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1ccc(C)cc1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,531 | 1 |
9642416 | Clc1cc(/C(=N\Nc2c(scc2)C(OC)=O)C)ccc1F | 0 | Clc1cc(/C(=N\Nc2c(scc2)C(OC)=O)C)ccc1F | COC(=O)c1sccc1N/N=C(/C)c1ccc(F)c(Cl)c1 | ["COC(=O)c1sccc1N/N=C(/C)c1ccc(F)c(Cl)c1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,721 | 1 |
2083055 | O1CCN(CC1)c1c(NC(=O)c2c(noc2C)c2ccccc2)cccc1 | 0 | O1CCN(CC1)c1c(NC(=O)c2c(noc2C)c2ccccc2)cccc1 | Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1N1CCOCC1 | ["Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1N1CCOCC1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,731 | 1 |
3240400 | O=C(N1CCC(CC1)C)CCCOc1c2c(n(c(=O)c1)C)cccc2 | 0 | O=C(N1CCC(CC1)C)CCCOc1c2c(n(c(=O)c1)C)cccc2 | CC1CCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)CC1 | ["CC1CCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)CC1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,790 | 1 |
722122 | Brc1c=2n(CCS(=O)(=O)N2)cc(Br)c1 | 0 | Brc1c=2n(CCS(=O)(=O)N2)cc(Br)c1 | O=S1(=O)CCN2C=C(Br)C=C(Br)C2=N1 | ["O=S1(=O)CCN2C=C(Br)C=C(Br)C2=N1"] | valid | 0 | cav3_t-type_calcium_channels_butkiewicz | cav3_t-type_calcium_channels_butkiewicz/cav3_t-type_calcium_channels_butkiewicz.csv | 6,801 | 1 |
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Butkiewicz PubChem HTS benchmark (TDC)
The nine PubChem high-throughput screens selected by Butkiewicz et al. (2013) for benchmarking virtual screening, as redistributed by TDC. Each screen is one config; WelQrate curates the same nine screens with confirmed actives.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-butkiewicz", "cav3")
Where the data comes from
- Original data: https://pubchem.ncbi.nlm.nih.gov/
- Original study: Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database
- Original study: PubChem 2019 update: improved access to chemical data
- Original study: High-Throughput Screening Assay Datasets from the PubChem Database
- Redistributed by: Therapeutics Data Commons (dataset page)
Tables
| Config | Contents | Grade | Splits | Rows | Targets |
|---|---|---|---|---|---|
cav3 |
CaV3 T-type calcium-channel activity (TDC) | care | full | 100,858 | Y CaV3 T-type calcium-channel activity (TDC) (classification; binary) |
choline_transporter |
Choline-transporter activity (TDC) | care | full | 302,235 | Y Choline-transporter activity (TDC) (classification; binary) |
kcnq2 |
KCNQ2 potassium-channel activity (TDC) | care | full | 302,336 | Y KCNQ2 potassium-channel activity (TDC) (classification; binary) |
m1_agonists |
M1 muscarinic-receptor agonist activity (TDC) | care | full | 61,825 | Y M1 muscarinic-receptor agonist activity (TDC) (classification; binary) |
m1_antagonists |
M1 muscarinic-receptor antagonist activity (TDC) | care | full | 61,748 | Y M1 muscarinic-receptor antagonist activity (TDC) (classification; binary) |
orexin1 |
Orexin-1 receptor activity (TDC) | care | full | 218,105 | Y Orexin-1 receptor activity (TDC) (classification; binary) |
kir2_1 |
Kir2.1 potassium-channel activity (TDC) | care | full | 301,424 | Y Kir2.1 potassium-channel activity (TDC) (classification; binary) |
stk33 |
Serine/threonine kinase 33 activity (TDC) | care | full | 319,721 | Y Serine/threonine kinase 33 activity (TDC) (classification; binary) |
tdp1 |
Tyrosyl-DNA phosphodiesterase activity (TDC) | care | full | 341,312 | Y Tyrosyl-DNA phosphodiesterase activity (TDC) (classification; binary) |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Data quality
Each config is graded on its own (Grade column above); metadata.json lists each config's quality tags.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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