Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 100 items • Updated
mon1 stringclasses 874
values | mon2 stringclasses 885
values | polym stringlengths 4 209 | polymer_class stringclasses 7
values | SMILES_original stringlengths 4 209 | SMILES_canonical stringlengths 4 209 | structure_key stringlengths 8 213 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 16
values | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 575k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C=C(C)C(=O)OCCCCCCCCCCCC | *CC(*)(C)C(=O)OCCCCCCCCCCCC | polyolefin | *CC(*)(C)C(=O)OCCCCCCCCCCCC | *CC(*)(C)C(=O)OCCCCCCCCCCCC | ["*CC(*)(C)C(=O)OCCCCCCCCCCCC"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 60 | 1 | |
C=CC(=O)OCC(C)(C)COC(=O)C=C | *CC(*)C(=O)OCC(C)(C)COC(=O)C(*)C* | polyolefin | *CC(*)C(=O)OCC(C)(C)COC(=O)C(*)C* | *CC(*)C(=O)OCC(C)(C)COC(=O)C(*)C* | ["*CC(*)C(=O)OCC(C)(C)COC(=O)C(*)C*"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 110 | 1 | |
C=CC(=O)OCC(Br)CBr | *CC(*)C(=O)OCC(Br)CBr | polyolefin | *CC(*)C(=O)OCC(Br)CBr | *CC(*)C(=O)OCC(Br)CBr | ["*CC(*)C(=O)OCC(Br)CBr"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 144 | 1 | |
C=CC(=O)NCCCCCCCCCCCC | *CC(*)C(=O)NCCCCCCCCCCCC | polyolefin | *CC(*)C(=O)NCCCCCCCCCCCC | *CC(*)C(=O)NCCCCCCCCCCCC | ["*CC(*)C(=O)NCCCCCCCCCCCC"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 200 | 1 | |
C=COC(=O)CCl | *CC(*)OC(=O)CCl | polyolefin | *CC(*)OC(=O)CCl | *CC(*)OC(=O)CCl | ["*CC(*)OC(=O)CCl"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 266 | 1 | |
C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC | *CC(*)C(=O)OCCCCCCCCCCCCCCCCCCCCCC | polyolefin | *CC(*)C(=O)OCCCCCCCCCCCCCCCCCCCCCC | *CC(*)C(=O)OCCCCCCCCCCCCCCCCCCCCCC | ["*CC(*)C(=O)OCCCCCCCCCCCCCCCCCCCCCC"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 286 | 1 | |
C=C(C)C(=O)OCCOCCOC | *CC(*)(C)C(=O)OCCOCCOC | polyolefin | *CC(*)(C)C(=O)OCCOCCOC | *CC(*)(C)C(=O)OCCOCCOC | ["*CC(*)(C)C(=O)OCCOCCOC"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 328 | 1 | |
FC(F)=C(F)OC(F)(F)C(F)(F)Br | *C(F)(F)C(*)(F)OC(F)(F)C(F)(F)Br | polyolefin | *C(F)(F)C(*)(F)OC(F)(F)C(F)(F)Br | *C(F)(F)C(*)(F)OC(F)(F)C(F)(F)Br | ["*C(F)(F)C(*)(F)OC(F)(F)C(F)(F)Br"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 376 | 1 | |
C=CC(=O)OC12CC3CC(CC(O)(C3)C1)C2 | *CC(*)C(=O)OC12CC3CC(CC(O)(C3)C1)C2 | polyolefin | *CC(*)C(=O)OC12CC3CC(CC(O)(C3)C1)C2 | *CC(*)C(=O)OC12CC3CC(CC(O)(C3)C1)C2 | ["*CC(*)C(=O)OC12CC3CC(CC(O)(C3)C1)C2"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 448 | 1 | |
C=CC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 | *CC(*)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 | polyolefin | *CC(*)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 | *CC(*)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 | ["*CC(*)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 459 | 1 | |
O=C1C=CC(=O)N1c1ccccc1 | *C1C(=O)N(c2ccccc2)C(=O)C1* | polyolefin | *C1C(=O)N(c2ccccc2)C(=O)C1* | *C1C(=O)N(c2ccccc2)C(=O)C1* | ["*C1C(=O)N(c2ccccc2)C(=O)C1*"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 473 | 1 | |
OC1CC2CC1C1C=CCC21 | *C1CC2C3CC(O)C(C3)C2C1* | polyolefin | *C1CC2C3CC(O)C(C3)C2C1* | *C1CC2C3CC(O)C(C3)C2C1* | ["*C1CC2C3CC(O)C(C3)C2C1*"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 513 | 1 | |
C=C(C)C(=O)O | C=CCC1(CC=C)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)O)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)O)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)O)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)CC(*)(C)C(=O)O)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 517 | 1 |
C=C(C)C(=O)O | C=CC(=O)OCC(CC)CCCC | *C(CCC(*)(C)C(=O)O)C(=O)OCC(CC)CCCC | polyolefin | *C(CCC(*)(C)C(=O)O)C(=O)OCC(CC)CCCC | *C(CCC(*)(C)C(=O)O)C(=O)OCC(CC)CCCC | ["*C(CCC(*)(C)C(=O)O)C(=O)OCC(CC)CCCC"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 630 | 1 |
C=C(C)C(=O)O | C=CCC | *CC(CC)C(C)(C*)C(=O)O | polyolefin | *CC(CC)C(C)(C*)C(=O)O | *CC(CC)C(C)(C*)C(=O)O | ["*CC(CC)C(C)(C*)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 661 | 1 |
C=C(C)C(=O)O | C=CCSCC=C | *CC(*)CSCC(*)CC(C)(C*)C(=O)O | polyolefin | *CC(*)CSCC(*)CC(C)(C*)C(=O)O | *CC(*)CSCC(*)CC(C)(C*)C(=O)O | ["*CC(*)CSCC(*)CC(C)(C*)C(=O)O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 796 | 1 |
C=C(C)C(=O)O | C=CC1CO1 | *CC(C1CO1)C(C)(C*)C(=O)O | polyolefin | *CC(C1CO1)C(C)(C*)C(=O)O | *CC(C1CO1)C(C)(C*)C(=O)O | ["*CC(C1CO1)C(C)(C*)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 865 | 1 |
C=C(C)C(=O)O | C=Cn1c2ccccc2c2ccccc21 | *CC(CC(*)(C)C(=O)O)n1c2ccccc2c2ccccc21 | polyolefin | *CC(CC(*)(C)C(=O)O)n1c2ccccc2c2ccccc21 | *CC(CC(*)(C)C(=O)O)n1c2ccccc2c2ccccc21 | ["*CC(CC(*)(C)C(=O)O)n1c2ccccc2c2ccccc21"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 907 | 1 |
C=C(C)C(=O)O | C=CC(=O)OCCN(C)C | *CC(CC(*)(C)C(=O)O)C(=O)OCCN(C)C | polyolefin | *CC(CC(*)(C)C(=O)O)C(=O)OCCN(C)C | *CC(CC(*)(C)C(=O)O)C(=O)OCCN(C)C | ["*CC(CC(*)(C)C(=O)O)C(=O)OCCN(C)C"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 971 | 1 |
C=C(C)C(=O)O | C=CCOC(=O)CCCCC(=O)OCC=C | *CC(*)COC(=O)CCCCC(=O)OCC(*)CC(C)(C*)C(=O)O | polyolefin | *CC(*)COC(=O)CCCCC(=O)OCC(*)CC(C)(C*)C(=O)O | *CC(*)COC(=O)CCCCC(=O)OCC(*)CC(C)(C*)C(=O)O | ["*CC(*)COC(=O)CCCCC(=O)OCC(*)CC(C)(C*)C(=O)O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,028 | 1 |
C=C(C)C(=O)O | C=CC(=O)OC1CCCCC1 | *CC(CC(*)(C)C(=O)O)C(=O)OC1CCCCC1 | polyolefin | *CC(CC(*)(C)C(=O)O)C(=O)OC1CCCCC1 | *CC(CC(*)(C)C(=O)O)C(=O)OC1CCCCC1 | ["*CC(CC(*)(C)C(=O)O)C(=O)OC1CCCCC1"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,039 | 1 |
C=C(C)C(=O)O | C=CC[Si](C)(C)CC=C | *CC(*)C[Si](C)(C)CC(C*)C(C)(C*)C(=O)O | polyolefin | *CC(*)C[Si](C)(C)CC(C*)C(C)(C*)C(=O)O | *CC(*)C[Si](C)(C)CC(C*)C(C)(C*)C(=O)O | ["*CC(*)C[Si](C)(C)CC(C*)C(C)(C*)C(=O)O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,197 | 1 |
C=C(C)C(=O)O | C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | *CC(C)(CC(*)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O | polyolefin | *CC(C)(CC(*)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O | *CC(C)(CC(*)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O | ["*CC(C)(CC(*)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,228 | 1 |
C=C(C)C(=O)O | C=CC(=O)OCC(F)(F)F | *C(CCC(*)(C)C(=O)O)C(=O)OCC(F)(F)F | polyolefin | *C(CCC(*)(C)C(=O)O)C(=O)OCC(F)(F)F | *C(CCC(*)(C)C(=O)O)C(=O)OCC(F)(F)F | ["*C(CCC(*)(C)C(=O)O)C(=O)OCC(F)(F)F"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,258 | 1 |
C=C(C)C(=O)O | C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C | *CC(*)(C)C(=O)OC(C)CCOC(=O)C(C)(C*)C(C)(C*)C(=O)O | polyolefin | *CC(*)(C)C(=O)OC(C)CCOC(=O)C(C)(C*)C(C)(C*)C(=O)O | *CC(*)(C)C(=O)OC(C)CCOC(=O)C(C)(C*)C(C)(C*)C(=O)O | ["*CC(*)(C)C(=O)OC(C)CCOC(=O)C(C)(C*)C(C)(C*)C(=O)O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,301 | 1 |
C=C(C)C(=O)O | C=CCOc1ccccc1 | *CC(COc1ccccc1)CC(*)(C)C(=O)O | polyolefin | *CC(COc1ccccc1)CC(*)(C)C(=O)O | *CC(COc1ccccc1)CC(*)(C)C(=O)O | ["*CC(COc1ccccc1)CC(*)(C)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,343 | 1 |
C=C(C)C(=O)O | C=CCNC(=O)NCC=C | *CC(*)CNC(=O)NCC(*)CC(C)(C*)C(=O)O | polyolefin | *CC(*)CNC(=O)NCC(*)CC(C)(C*)C(=O)O | *CC(*)CNC(=O)NCC(*)CC(C)(C*)C(=O)O | ["*CC(*)CNC(=O)NCC(*)CC(C)(C*)C(=O)O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,348 | 1 |
C=C(C)C(=O)O | C=COC1CCCCC1 | *CC(CC(*)(C)C(=O)O)OC1CCCCC1 | polyolefin | *CC(CC(*)(C)C(=O)O)OC1CCCCC1 | *CC(CC(*)(C)C(=O)O)OC1CCCCC1 | ["*CC(CC(*)(C)C(=O)O)OC1CCCCC1"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,387 | 1 |
C=C(C)C(=O)O | C=CC1CCCC1 | *C(CCC(*)(C)C(=O)O)C1CCCC1 | polyolefin | *C(CCC(*)(C)C(=O)O)C1CCCC1 | *C(CCC(*)(C)C(=O)O)C1CCCC1 | ["*C(CCC(*)(C)C(=O)O)C1CCCC1"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,482 | 1 |
C=C(C)C(=O)O | C=CCC1CCCCC1=O | *CC(C)(CC(*)CC1CCCCC1=O)C(=O)O | polyolefin | *CC(C)(CC(*)CC1CCCCC1=O)C(=O)O | *CC(C)(CC(*)CC1CCCCC1=O)C(=O)O | ["*CC(C)(CC(*)CC1CCCCC1=O)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,528 | 1 |
C=C(C)C(=O)O | C=C(C)C(=O)N(C)C | *CC(C)(CC(*)(C)C(=O)N(C)C)C(=O)O | polyolefin | *CC(C)(CC(*)(C)C(=O)N(C)C)C(=O)O | *CC(C)(CC(*)(C)C(=O)N(C)C)C(=O)O | ["*CC(C)(CC(*)(C)C(=O)N(C)C)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,568 | 1 |
C=C(C)C(=O)O | C=CCOCC(O)COCC=C | *CC(*)COCC(O)COCC(*)CC(C)(C*)C(=O)O | polyolefin | *CC(*)COCC(O)COCC(*)CC(C)(C*)C(=O)O | *CC(*)COCC(O)COCC(*)CC(C)(C*)C(=O)O | ["*CC(*)COCC(O)COCC(*)CC(C)(C*)C(=O)O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,640 | 1 |
C=C(C)C(=O)O | C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC | *CC(C)(CC(*)C(=O)OCCCCCCCCCCCCCCCCCCCCCC)C(=O)O | polyolefin | *CC(C)(CC(*)C(=O)OCCCCCCCCCCCCCCCCCCCCCC)C(=O)O | *CC(C)(CC(*)C(=O)OCCCCCCCCCCCCCCCCCCCCCC)C(=O)O | ["*CC(C)(CC(*)C(=O)OCCCCCCCCCCCCCCCCCCCCCC)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,668 | 1 |
C=C(C)C(=O)O | C=C(C)C(=O)OCC(O)CCl | *C(C)(CCC(*)(C)C(=O)OCC(O)CCl)C(=O)O | polyolefin | *C(C)(CCC(*)(C)C(=O)OCC(O)CCl)C(=O)O | *C(C)(CCC(*)(C)C(=O)OCC(O)CCl)C(=O)O | ["*C(C)(CCC(*)(C)C(=O)OCC(O)CCl)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,766 | 1 |
C=C(C)C(=O)O | C=CCOc1ccccc1C | *CC(COc1ccccc1C)C(C)(C*)C(=O)O | polyolefin | *CC(COc1ccccc1C)C(C)(C*)C(=O)O | *CC(COc1ccccc1C)C(C)(C*)C(=O)O | ["*CC(COc1ccccc1C)C(C)(C*)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,797 | 1 |
C=C(C)C(=O)O | C=CC(=O)NCCNC(=O)C=C | *CC(*)C(=O)NCCNC(=O)C(*)CC(C)(C*)C(=O)O | polyolefin | *CC(*)C(=O)NCCNC(=O)C(*)CC(C)(C*)C(=O)O | *CC(*)C(=O)NCCNC(=O)C(*)CC(C)(C*)C(=O)O | ["*CC(*)C(=O)NCCNC(=O)C(*)CC(C)(C*)C(=O)O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,824 | 1 |
C=C(C)C(=O)O | C=CCC(O)(C(F)(F)F)C(F)(F)F | *CC(CC(*)(C)C(=O)O)CC(O)(C(F)(F)F)C(F)(F)F | polyolefin | *CC(CC(*)(C)C(=O)O)CC(O)(C(F)(F)F)C(F)(F)F | *CC(CC(*)(C)C(=O)O)CC(O)(C(F)(F)F)C(F)(F)F | ["*CC(CC(*)(C)C(=O)O)CC(O)(C(F)(F)F)C(F)(F)F"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,891 | 1 |
C=C(C)C(=O)O | C=CCOC(=O)OC | *CC(COC(=O)OC)C(C)(C*)C(=O)O | polyolefin | *CC(COC(=O)OC)C(C)(C*)C(=O)O | *CC(COC(=O)OC)C(C)(C*)C(=O)O | ["*CC(COC(=O)OC)C(C)(C*)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,901 | 1 |
C=C(C)C(=O)O | C=CS(=O)(=O)CC(=O)NCCNC(=O)CS(=O)(=O)C=C | *CC(*)S(=O)(=O)CC(=O)NCCNC(=O)CS(=O)(=O)C(*)CCC(*)(C)C(=O)O | polyolefin | *CC(*)S(=O)(=O)CC(=O)NCCNC(=O)CS(=O)(=O)C(*)CCC(*)(C)C(=O)O | *CC(*)S(=O)(=O)CC(=O)NCCNC(=O)CS(=O)(=O)C(*)CCC(*)(C)C(=O)O | ["*CC(*)S(=O)(=O)CC(=O)NCCNC(=O)CS(=O)(=O)C(*)CCC(*)(C)C(=O)O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,930 | 1 |
C=C(C)C(=O)O | C=Cc1nc(N)nc(N)n1 | *CC(CC(*)(C)C(=O)O)c1nc(N)nc(N)n1 | polyolefin | *CC(CC(*)(C)C(=O)O)c1nc(N)nc(N)n1 | *CC(CC(*)(C)C(=O)O)c1nc(N)nc(N)n1 | ["*CC(CC(*)(C)C(=O)O)c1nc(N)nc(N)n1"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,959 | 1 |
C=C(C)C(=O)O | C=CC(=O)OC1CC2CCC1(C)C2(C)C | *CC(CC(*)(C)C(=O)O)C(=O)OC1CC2CCC1(C)C2(C)C | polyolefin | *CC(CC(*)(C)C(=O)O)C(=O)OC1CC2CCC1(C)C2(C)C | *CC(CC(*)(C)C(=O)O)C(=O)OC1CC2CCC1(C)C2(C)C | ["*CC(CC(*)(C)C(=O)O)C(=O)OC1CC2CCC1(C)C2(C)C"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,971 | 1 |
C=C(C)C(=O)O | C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C | *CC(C)(CC(*)(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)O | polyolefin | *CC(C)(CC(*)(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)O | *CC(C)(CC(*)(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)O | ["*CC(C)(CC(*)(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 1,980 | 1 |
C=C(C)C(=O)O | C=COC(=O)C=CC | *C(CCC(*)(C)C(=O)O)OC(=O)C(*)C(*)C | polyolefin | *C(CCC(*)(C)C(=O)O)OC(=O)C(*)C(*)C | *C(CCC(*)(C)C(=O)O)OC(=O)C(*)C(*)C | ["*C(CCC(*)(C)C(=O)O)OC(=O)C(*)C(*)C"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,122 | 1 |
C=C(C)C(=O)O | C=Cc1ccc(CN)cc1 | *C(CCC(*)(C)C(=O)O)c1ccc(CN)cc1 | polyolefin | *C(CCC(*)(C)C(=O)O)c1ccc(CN)cc1 | *C(CCC(*)(C)C(=O)O)c1ccc(CN)cc1 | ["*C(CCC(*)(C)C(=O)O)c1ccc(CN)cc1"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,200 | 1 |
C=C(C)C(=O)O | C=C(C)C(=O)OC1CCOC1=O | *CC(C)(CC(*)(C)C(=O)OC1CCOC1=O)C(=O)O | polyolefin | *CC(C)(CC(*)(C)C(=O)OC1CCOC1=O)C(=O)O | *CC(C)(CC(*)(C)C(=O)OC1CCOC1=O)C(=O)O | ["*CC(C)(CC(*)(C)C(=O)OC1CCOC1=O)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,214 | 1 |
C=C(C)C(=O)O | N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F | *C(C)(CC(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N)C(*)(F)F)C(=O)O | polyolefin | *C(C)(CC(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N)C(*)(F)F)C(=O)O | *C(C)(CC(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N)C(*)(F)F)C(=O)O | ["*C(C)(CC(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N)C(*)(F)F)C(=O)O"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,292 | 1 |
C=C(C)C(=O)O | C=C(C)C(=O)OCC[N+](C)(C)CCCC.O=S(=O)([N]S(=O)(=O)C(F)(F)F)C(F)(F)F | *CC(C)(C(=O)O)C(C)(C*)C(=O)OCC[N+](C)(C)CCCC | polyolefin | *CC(C)(C(=O)O)C(C)(C*)C(=O)OCC[N+](C)(C)CCCC | *CC(C)(C(=O)O)C(C)(C*)C(=O)OCC[N+](C)(C)CCCC | ["*CC(C)(C(=O)O)C(C)(C*)C(=O)OCC[N+](C)(C)CCCC"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,411 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CS(=O)(=O)C=C | *CC(*)CC1(CC(*)CCC(*)S(=O)(=O)C(*)C*)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CCC(*)S(=O)(=O)C(*)C*)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CCC(*)S(=O)(=O)C(*)C*)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CCC(*)S(=O)(=O)C(*)C*)C(=O)NC(=O)NC1=O"] | valid | 6 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,418 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CC(=O)OC | *CC(*)CC1(CC(C*)C(C*)C(=O)OC)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)C(C*)C(=O)OC)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)C(C*)C(=O)OC)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)C(C*)C(=O)OC)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,465 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)OCCCC | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)OCCCC)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)OCCCC)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)OCCCC)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)CC(*)(C)C(=O)OCCCC)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,476 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=COCCCl | *CC(*)CC1(CC(*)CC(C*)OCCCl)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CC(C*)OCCCl)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CC(C*)OCCCl)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CC(C*)OCCCl)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,607 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=COCCCC | *CC(*)CC1(CC(C*)C(C*)OCCCC)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)C(C*)OCCCC)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)C(C*)OCCCC)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)C(C*)OCCCC)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,609 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=COCCCC | *CC(*)CC1(CC(*)CCC(*)OCCCC)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CCC(*)OCCCC)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CCC(*)OCCCC)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CCC(*)OCCCC)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,610 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C | *CC(*)CC1(CC(C*)CC(*)(C)C)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)CC(*)(C)C)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)CC(*)(C)C)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)CC(*)(C)C)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,620 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)OC | *CC(*)CC1(CC(C*)CC(*)(C)OC)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)CC(*)(C)OC)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)CC(*)(C)OC)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)CC(*)(C)OC)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,624 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CC(=O)OCCO | *CC(*)CC1(CC(C*)C(C*)C(=O)OCCO)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)C(C*)C(=O)OCCO)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)C(C*)C(=O)OCCO)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)C(C*)C(=O)OCCO)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,737 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)OCCO | *CC(*)CC1(CC(*)CC(C)(C*)C(=O)OCCO)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CC(C)(C*)C(=O)OCCO)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CC(C)(C*)C(=O)OCCO)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CC(C)(C*)C(=O)OCCO)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,743 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CCOC(=O)C=C | *CC(*)COC(=O)C(*)CC(C*)CC1(CC(*)C*)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)COC(=O)C(*)CC(C*)CC1(CC(*)C*)C(=O)NC(=O)NC1=O | *CC(*)COC(=O)C(*)CC(C*)CC1(CC(*)C*)C(=O)NC(=O)NC1=O | ["*CC(*)COC(=O)C(*)CC(C*)CC1(CC(*)C*)C(=O)NC(=O)NC1=O"] | valid | 6 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,767 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)OCCCCOC(=O)C(=C)C | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)OCCCCOC(=O)C(*)(C)C*)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)OCCCCOC(=O)C(*)(C)C*)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)OCCCCOC(=O)C(*)(C)C*)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)CC(*)(C)C(=O)OCCCCOC(=O)C(*)(C)C*)C(=O)NC(=O)NC1=O"] | valid | 6 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,844 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CC(=O)OCCN(C)C | *CC(*)CC1(CC(C*)C(C*)C(=O)OCCN(C)C)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)C(C*)C(=O)OCCN(C)C)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)C(C*)C(=O)OCCN(C)C)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)C(C*)C(=O)OCCN(C)C)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,865 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)OCC1CCCO1 | *CC(*)CC1(CC(*)CC(C)(C*)C(=O)OCC2CCCO2)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CC(C)(C*)C(=O)OCC2CCCO2)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CC(C)(C*)C(=O)OCC2CCCO2)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CC(C)(C*)C(=O)OCC2CCCO2)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,875 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)OCCCCCCCCCCCCC | *CC(*)CC1(CC(*)CC(C)(C*)C(=O)OCCCCCCCCCCCCC)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CC(C)(C*)C(=O)OCCCCCCCCCCCCC)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CC(C)(C*)C(=O)OCCCCCCCCCCCCC)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CC(C)(C*)C(=O)OCCCCCCCCCCCCC)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,883 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)OCCC[Si](OC)(OC)OC | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)OCCC[Si](OC)(OC)OC)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)OCCC[Si](OC)(OC)OC)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)OCCC[Si](OC)(OC)OC)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)CC(*)(C)C(=O)OCCC[Si](OC)(OC)OC)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,896 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)Nc1ccc(O)cc1 | *CC(*)CC1(CC(*)CCC(*)(C)C(=O)Nc2ccc(O)cc2)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CCC(*)(C)C(=O)Nc2ccc(O)cc2)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CCC(*)(C)C(=O)Nc2ccc(O)cc2)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CCC(*)(C)C(=O)Nc2ccc(O)cc2)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 2,986 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CCOC(=O)c1ccc(C(=O)OCC=C)cc1 | *CC(*)COC(=O)c1ccc(C(=O)OCC(C*)CC(*)CC2(CC(*)C*)C(=O)NC(=O)NC2=O)cc1 | polyolefin | *CC(*)COC(=O)c1ccc(C(=O)OCC(C*)CC(*)CC2(CC(*)C*)C(=O)NC(=O)NC2=O)cc1 | *CC(*)COC(=O)c1ccc(C(=O)OCC(C*)CC(*)CC2(CC(*)C*)C(=O)NC(=O)NC2=O)cc1 | ["*CC(*)COC(=O)c1ccc(C(=O)OCC(C*)CC(*)CC2(CC(*)C*)C(=O)NC(=O)NC2=O)cc1"] | valid | 6 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,083 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=Cc1ccc(F)cc1 | *CC(*)CC1(CC(*)CC(C*)c2ccc(F)cc2)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CC(C*)c2ccc(F)cc2)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CC(C*)c2ccc(F)cc2)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CC(C*)c2ccc(F)cc2)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,151 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)C=C)C1 | *CC(*)CC1(CC(C*)C(C*)C(=O)N2CN(C(=O)C(*)C*)CN(C(=O)C(*)C*)C2)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)C(C*)C(=O)N2CN(C(=O)C(*)C*)CN(C(=O)C(*)C*)C2)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)C(C*)C(=O)N2CN(C(=O)C(*)C*)CN(C(=O)C(*)C*)C2)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)C(C*)C(=O)N2CN(C(=O)C(*)C*)CN(C(=O)C(*)C*)C2)C(=O)NC(=O)NC1=O"] | valid | 8 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,185 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CCc1c(F)c(F)c(F)c(F)c1F | *CC(*)CC1(CC(C*)CC(*)Cc2c(F)c(F)c(F)c(F)c2F)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)CC(*)Cc2c(F)c(F)c(F)c(F)c2F)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)CC(*)Cc2c(F)c(F)c(F)c(F)c2F)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)CC(*)Cc2c(F)c(F)c(F)c(F)c2F)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,232 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)Oc1ccccc1 | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)Oc2ccccc2)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)Oc2ccccc2)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)CC(*)(C)C(=O)Oc2ccccc2)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)CC(*)(C)C(=O)Oc2ccccc2)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,276 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C[Si](C)(C)O[Si](C)(C)C=C | *CC(*)CC1(CC(C*)CC(*)[Si](C)(C)O[Si](C)(C)C(*)C*)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)CC(*)[Si](C)(C)O[Si](C)(C)C(*)C*)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)CC(*)[Si](C)(C)O[Si](C)(C)C(*)C*)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)CC(*)[Si](C)(C)O[Si](C)(C)C(*)C*)C(=O)NC(=O)NC1=O"] | valid | 6 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,312 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CCOC(=O)CCl | *CC(*)CC1(CC(C*)C(C*)COC(=O)CCl)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)C(C*)COC(=O)CCl)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)C(C*)COC(=O)CCl)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)C(C*)COC(=O)CCl)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,325 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C | *CC(*)CC1(CC(*)CCC(*)(C)C(=O)OCCCCCCOC(=O)C(*)(C)C*)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CCC(*)(C)C(=O)OCCCCCCOC(=O)C(*)(C)C*)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CCC(*)(C)C(=O)OCCCCCCOC(=O)C(*)(C)C*)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CCC(*)(C)C(=O)OCCCCCCOC(=O)C(*)(C)C*)C(=O)NC(=O)NC1=O"] | valid | 6 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,458 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=COC(=O)c1ccc(C(C)(C)C)cc1 | *CC(*)CC1(CC(C*)CC(*)OC(=O)c2ccc(C(C)(C)C)cc2)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)CC(*)OC(=O)c2ccc(C(C)(C)C)cc2)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)CC(*)OC(=O)c2ccc(C(C)(C)C)cc2)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)CC(*)OC(=O)c2ccc(C(C)(C)C)cc2)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,528 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CC(=O)OCCCCCCCCCCCCCC | *CC(*)CC1(CC(*)CCC(*)C(=O)OCCCCCCCCCCCCCC)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CCC(*)C(=O)OCCCCCCCCCCCCCC)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CCC(*)C(=O)OCCCCCCCCCCCCCC)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CCC(*)C(=O)OCCCCCCCCCCCCCC)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,586 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C | *CC(*)CC1(CC(*)CCC(*)(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CCC(*)(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CCC(*)(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CCC(*)(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,686 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F | *CC(*)CC1(CC(*)CC(C)(C*)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CC(C)(C*)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CC(C)(C*)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CC(C)(C*)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,763 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O | *CC(*)CC1(CC(*)CCC(*)(C)C(=O)OCCOC(=O)c2ccccc2C(=O)O)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CCC(*)(C)C(=O)OCCOC(=O)c2ccccc2C(=O)O)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CCC(*)(C)C(=O)OCCOC(=O)c2ccccc2C(=O)O)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CCC(*)(C)C(=O)OCCOC(=O)c2ccccc2C(=O)O)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 3,970 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3 | *CC(*)CC1(CC(C*)C(C)(C*)C(=O)OC2(C)C3CC4CC(C3)CC2C4)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(C*)C(C)(C*)C(=O)OC2(C)C3CC4CC(C3)CC2C4)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(C*)C(C)(C*)C(=O)OC2(C)C3CC4CC(C3)CC2C4)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(C*)C(C)(C*)C(=O)OC2(C)C3CC4CC(C3)CC2C4)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 4,059 | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=Cc1ccc([Si](OC)(OC)OC)cc1 | *CC(*)CC1(CC(*)CC(C*)c2ccc([Si](OC)(OC)OC)cc2)C(=O)NC(=O)NC1=O | polyolefin | *CC(*)CC1(CC(*)CC(C*)c2ccc([Si](OC)(OC)OC)cc2)C(=O)NC(=O)NC1=O | *CC(*)CC1(CC(*)CC(C*)c2ccc([Si](OC)(OC)OC)cc2)C(=O)NC(=O)NC1=O | ["*CC(*)CC1(CC(*)CC(C*)c2ccc([Si](OC)(OC)OC)cc2)C(=O)NC(=O)NC1=O"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 4,201 | 1 |
C=C | C=C(C)C(=O)OCCNC(C)(C)C | *CCCC(*)(C)C(=O)OCCNC(C)(C)C | polyolefin | *CCCC(*)(C)C(=O)OCCNC(C)(C)C | *CCCC(*)(C)C(=O)OCCNC(C)(C)C | ["*CCCC(*)(C)C(=O)OCCNC(C)(C)C"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 4,574 | 1 |
C=C | C=CCNCC=C | *CCCC(*)CNCC(*)C* | polyolefin | *CCCC(*)CNCC(*)C* | *CCCC(*)CNCC(*)C* | ["*CCCC(*)CNCC(*)C*"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 4,602 | 1 |
C=C | C=COCC(CC)CCCC | *CCC(C*)OCC(CC)CCCC | polyolefin | *CCC(C*)OCC(CC)CCCC | *CCC(C*)OCC(CC)CCCC | ["*CCC(C*)OCC(CC)CCCC"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 4,613 | 1 |
C=C | C=C(C)C(=O)OCC(O)COC(=O)C(=C)C | *CCC(C)(C*)C(=O)OCC(O)COC(=O)C(*)(C)C* | polyolefin | *CCC(C)(C*)C(=O)OCC(O)COC(=O)C(*)(C)C* | *CCC(C)(C*)C(=O)OCC(O)COC(=O)C(*)(C)C* | ["*CCC(C)(C*)C(=O)OCC(O)COC(=O)C(*)(C)C*"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 4,727 | 1 |
C=C | C=COC(=O)CCCCCCCCCCC | *CCC(C*)OC(=O)CCCCCCCCCCC | polyolefin | *CCC(C*)OC(=O)CCCCCCCCCCC | *CCC(C*)OC(=O)CCCCCCCCCCC | ["*CCC(C*)OC(=O)CCCCCCCCCCC"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 4,735 | 1 |
C=C | C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1 | *CCC(C*)[Si]1(C)O[Si](C)(C(*)C*)O[Si](C)(C(*)C*)O[Si](C)(C(*)C*)O1 | polyolefin | *CCC(C*)[Si]1(C)O[Si](C)(C(*)C*)O[Si](C)(C(*)C*)O[Si](C)(C(*)C*)O1 | *CCC(C*)[Si]1(C)O[Si](C)(C(*)C*)O[Si](C)(C(*)C*)O[Si](C)(C(*)C*)O1 | ["*CCC(C*)[Si]1(C)O[Si](C)(C(*)C*)O[Si](C)(C(*)C*)O[Si](C)(C(*)C*)O1"] | valid | 8 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 4,757 | 1 |
C=C | C=COC(=O)C(F)(F)F | *CCCC(*)OC(=O)C(F)(F)F | polyolefin | *CCCC(*)OC(=O)C(F)(F)F | *CCCC(*)OC(=O)C(F)(F)F | ["*CCCC(*)OC(=O)C(F)(F)F"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 4,818 | 1 |
C=C | C=C[Si](C)(C)N[Si](C)(C)C=C | *CCC(C*)[Si](C)(C)N[Si](C)(C)C(*)C* | polyolefin | *CCC(C*)[Si](C)(C)N[Si](C)(C)C(*)C* | *CCC(C*)[Si](C)(C)N[Si](C)(C)C(*)C* | ["*CCC(C*)[Si](C)(C)N[Si](C)(C)C(*)C*"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 4,843 | 1 |
C=C | C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | *CCCC(*)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | polyolefin | *CCCC(*)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | *CCCC(*)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | ["*CCCC(*)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 4,898 | 1 |
C=C | C=CC(=O)NCCO | *CCC(C*)C(=O)NCCO | polyolefin | *CCC(C*)C(=O)NCCO | *CCC(C*)C(=O)NCCO | ["*CCC(C*)C(=O)NCCO"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 4,985 | 1 |
C=C | C=C(C)C(=O)OC1COC(=O)C1 | *CCC(C)(C*)C(=O)OC1COC(=O)C1 | polyolefin | *CCC(C)(C*)C(=O)OC1COC(=O)C1 | *CCC(C)(C*)C(=O)OC1COC(=O)C1 | ["*CCC(C)(C*)C(=O)OC1COC(=O)C1"] | valid | 2 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 5,168 | 1 |
C=CS(=O)(=O)C=C | C=CC(=C)C | *CC(*)C(*)(C)CCC(*)S(=O)(=O)C(*)C* | polyolefin | *CC(*)C(*)(C)CCC(*)S(=O)(=O)C(*)C* | *CC(*)C(*)(C)CCC(*)S(=O)(=O)C(*)C* | ["*CC(*)C(*)(C)CCC(*)S(=O)(=O)C(*)C*"] | valid | 6 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 5,264 | 1 |
C=CS(=O)(=O)C=C | C=CCOC(=O)C(=C)C | *CC(*)COC(=O)C(C)(C*)CC(*)S(=O)(=O)C(*)C* | polyolefin | *CC(*)COC(=O)C(C)(C*)CC(*)S(=O)(=O)C(*)C* | *CC(*)COC(=O)C(C)(C*)CC(*)S(=O)(=O)C(*)C* | ["*CC(*)COC(=O)C(C)(C*)CC(*)S(=O)(=O)C(*)C*"] | valid | 6 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 5,299 | 1 |
C=CS(=O)(=O)C=C | C=Cc1ccc([N+](=O)[O-])cc1 | *CC(*)S(=O)(=O)C(*)CCC(*)c1ccc([N+](=O)[O-])cc1 | polyolefin | *CC(*)S(=O)(=O)C(*)CCC(*)c1ccc([N+](=O)[O-])cc1 | *CC(*)S(=O)(=O)C(*)CCC(*)c1ccc([N+](=O)[O-])cc1 | ["*CC(*)S(=O)(=O)C(*)CCC(*)c1ccc([N+](=O)[O-])cc1"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 5,327 | 1 |
C=CS(=O)(=O)C=C | C=CCOc1nc(OCC=C)nc(OCC=C)n1 | *CC(*)COc1nc(OCC(*)C*)nc(OCC(C*)CC(*)S(=O)(=O)C(*)C*)n1 | polyolefin | *CC(*)COc1nc(OCC(*)C*)nc(OCC(C*)CC(*)S(=O)(=O)C(*)C*)n1 | *CC(*)COc1nc(OCC(*)C*)nc(OCC(C*)CC(*)S(=O)(=O)C(*)C*)n1 | ["*CC(*)COc1nc(OCC(*)C*)nc(OCC(C*)CC(*)S(=O)(=O)C(*)C*)n1"] | valid | 8 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 5,352 | 1 |
C=CS(=O)(=O)C=C | C=CCOCC1CO1 | *CC(*)S(=O)(=O)C(*)CCC(*)COCC1CO1 | polyolefin | *CC(*)S(=O)(=O)C(*)CCC(*)COCC1CO1 | *CC(*)S(=O)(=O)C(*)CCC(*)COCC1CO1 | ["*CC(*)S(=O)(=O)C(*)CCC(*)COCC1CO1"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 5,391 | 1 |
C=CS(=O)(=O)C=C | C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C | *CC(*)S(=O)(=O)C(*)CC(C)(C*)C(=O)OCCOCCOCCOC(=O)C(*)(C)C* | polyolefin | *CC(*)S(=O)(=O)C(*)CC(C)(C*)C(=O)OCCOCCOCCOC(=O)C(*)(C)C* | *CC(*)S(=O)(=O)C(*)CC(C)(C*)C(=O)OCCOCCOCCOC(=O)C(*)(C)C* | ["*CC(*)S(=O)(=O)C(*)CC(C)(C*)C(=O)OCCOCCOCCOC(=O)C(*)(C)C*"] | valid | 6 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 5,420 | 1 |
C=CS(=O)(=O)C=C | C=COCC | *CC(OCC)C(C*)S(=O)(=O)C(*)C* | polyolefin | *CC(OCC)C(C*)S(=O)(=O)C(*)C* | *CC(OCC)C(C*)S(=O)(=O)C(*)C* | ["*CC(OCC)C(C*)S(=O)(=O)C(*)C*"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 5,434 | 1 |
C=CS(=O)(=O)C=C | C=COCCCl | *CC(CC(*)S(=O)(=O)C(*)C*)OCCCl | polyolefin | *CC(CC(*)S(=O)(=O)C(*)C*)OCCCl | *CC(CC(*)S(=O)(=O)C(*)C*)OCCCl | ["*CC(CC(*)S(=O)(=O)C(*)C*)OCCCl"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 5,444 | 1 |
C=CS(=O)(=O)C=C | C=C(C)C(=O)OCCO | *CC(*)S(=O)(=O)C(C*)CC(*)(C)C(=O)OCCO | polyolefin | *CC(*)S(=O)(=O)C(C*)CC(*)(C)C(=O)OCCO | *CC(*)S(=O)(=O)C(C*)CC(*)(C)C(=O)OCCO | ["*CC(*)S(=O)(=O)C(C*)CC(*)(C)C(=O)OCCO"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 5,577 | 1 |
C=CS(=O)(=O)C=C | C=COCCOCCO | *CC(CC(*)S(=O)(=O)C(*)C*)OCCOCCO | polyolefin | *CC(CC(*)S(=O)(=O)C(*)C*)OCCOCCO | *CC(CC(*)S(=O)(=O)C(*)C*)OCCOCCO | ["*CC(CC(*)S(=O)(=O)C(*)C*)OCCOCCO"] | valid | 4 | smipoly | smipoly/SMiPoly_001_generatedPolymer.csv | 5,592 | 1 |
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SMiPoly virtual library
Rule-generated virtual polymer repeat units and 1,083 curated monomer inputs released by the original authors.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-smipoly", "smipoly_001_generatedpolymer")
Where the data comes from
- Original data: https://github.com/PEJpOhno/SMiPoly
- Original study: SMiPoly: Generation of a Synthesizable Polymer Virtual Library Using Rule-Based Polymerization Reactions
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
smipoly_001_generatedpolymer |
full | 574,837 | none |
monomers |
full | 1,083 | none |
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
- predicted: Labels are predicted by another model.
- all structures readable: All 575,920 SMILES were read with RDKit.
- no source split: Make your own split. A random split puts near-identical molecules in both training and test sets, so results look better than they will on new compounds. Splitting by scaffold, or by date when dates are given, gives a more realistic estimate.
Dataset notes
- Rule-generated polymers have no measured property labels.
- Candidates follow the source polymerization rules.
License
BSD-3-Clause
Citation
Cite the original study and data source:
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