Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 220 items • Updated
Datasets:
source_record stringlengths 1 5 | DP stringclasses 61
values | Mn stringlengths 5 18 | Mw stringlengths 5 18 | additive_SMILES stringclasses 1
value | anneal_temp stringclasses 2
values | copolymer_architecture stringclasses 3
values | copolymer_ratio stringclasses 12
values | final_temp stringclasses 2
values | forcefield stringclasses 1
value | input_tacticity stringclasses 1
value | job_name stringlengths 71 116 | n_atom stringclasses 209
values | n_chains stringclasses 3
values | num_additive_molecules stringclasses 1
value | pressure stringclasses 1
value | smiles_list stringlengths 4 327 | terminal_SMILES stringclasses 2
values | Cp stringlengths 13 18 | Rg stringlengths 7 18 | density stringlengths 8 18 | refractive_index stringlengths 0 18 | SMILES_component_1 stringlengths 4 94 | SMILES_component_2 stringlengths 0 94 | Cv stringlengths 0 18 | SMILES_component_3 stringlengths 0 94 | SMILES_component_4 stringlengths 0 94 | SMILES_component_5 stringlengths 0 94 | SMILES_component_6 stringlengths 0 94 | SMILES_component_7 stringlengths 0 94 | SMILES_component_8 stringlengths 0 94 | SMILES_component_9 stringlengths 0 91 | SMILES_component_10 stringclasses 623
values | SMILES_original_SMILES_component_2 stringlengths 0 94 | SMILES_canonical_SMILES_component_2 stringlengths 0 94 | SMILES_original_SMILES_component_3 stringlengths 0 94 | SMILES_canonical_SMILES_component_3 stringlengths 0 94 | SMILES_original_SMILES_component_4 stringlengths 0 94 | SMILES_canonical_SMILES_component_4 stringlengths 0 94 | SMILES_original_SMILES_component_5 stringlengths 0 94 | SMILES_canonical_SMILES_component_5 stringlengths 0 94 | SMILES_original_SMILES_component_6 stringlengths 0 94 | SMILES_canonical_SMILES_component_6 stringlengths 0 94 | SMILES_original_SMILES_component_7 stringlengths 0 94 | SMILES_canonical_SMILES_component_7 stringlengths 0 94 | SMILES_original_SMILES_component_8 stringlengths 0 94 | SMILES_canonical_SMILES_component_8 stringlengths 0 94 | SMILES_original_SMILES_component_9 stringlengths 0 91 | SMILES_canonical_SMILES_component_9 stringlengths 0 91 | SMILES_original_SMILES_component_10 stringclasses 623
values | SMILES_canonical_SMILES_component_10 stringclasses 622
values | SMILES_original stringlengths 4 94 | SMILES_canonical stringlengths 4 94 | structure_key stringlengths 35 348 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 10
values | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 83k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
50005 | 3 | 4131.875650063969 | 4131.875650063967 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2181_861_2228_1304_803_1494_1469_Hterm/ | ["557","557","557","557","557","557","557","557","557","557"] | 10 | 0 | 1.0 | *C1CCC(*)C1,[*]c1cnc([*])c(C(=O)O)c1,*c1ccc2c(c1)-c1cc(-c3nc4cc(-c5ccc6[nH]c(*)nc6c5)ccc4[nH]3)ccc1S2(=O)=O,CCC(CNCC(C)O[*])NC(=O)[*],[*]c1cc(F)cc([*])c1OC(C)C,CN(CCCOC(=O)[*])C(=O)CNCCN[*],CC(CCOC(=O)[*])NCCC(C)(C)O[*] | H | 3053.5656385994716 | 16.503971765000003 | 1.20106286395 | 1.6856438924510877 | *C1CCC(*)C1 | [*]c1cnc([*])c(C(=O)O)c1 | *c1ccc2c(c1)-c1cc(-c3nc4cc(-c5ccc6[nH]c(*)nc6c5)ccc4[nH]3)ccc1S2(=O)=O | CCC(CNCC(C)O[*])NC(=O)[*] | [*]c1cc(F)cc([*])c1OC(C)C | CN(CCCOC(=O)[*])C(=O)CNCCN[*] | CC(CCOC(=O)[*])NCCC(C)(C)O[*] | [*]c1cnc([*])c(C(=O)O)c1 | *c1cnc(*)c(C(=O)O)c1 | *c1ccc2c(c1)-c1cc(-c3nc4cc(-c5ccc6[nH]c(*)nc6c5)ccc4[nH]3)ccc1S2(=O)=O | *c1ccc2c(c1)-c1cc(-c3nc4cc(-c5ccc6[nH]c(*)nc6c5)ccc4[nH]3)ccc1S2(=O)=O | CCC(CNCC(C)O[*])NC(=O)[*] | *OC(C)CNCC(CC)NC(*)=O | [*]c1cc(F)cc([*])c1OC(C)C | *c1cc(F)cc(*)c1OC(C)C | CN(CCCOC(=O)[*])C(=O)CNCCN[*] | *NCCNCC(=O)N(C)CCCOC(*)=O | CC(CCOC(=O)[*])NCCC(C)(C)O[*] | *OC(C)(C)CCNC(C)CCOC(*)=O | *C1CCC(*)C1 | *C1CCC(*)C1 | ["*C1CCC(*)C1","*c1cnc(*)c(C(=O)O)c1","*c1ccc2c(c1)-c1cc(-c3nc4cc(-c5ccc6[nH]c(*)nc6c5)ccc4[nH]3)ccc1S2(=O)=O","*OC(C)CNCC(CC)NC(*)=O","*c1cc(F)cc(*)c1OC(C)C","*NCCNCC(=O)N(C)CCCOC(*)=O","*OC(C)(C)CCNC(C)CCOC(*)=O","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,006 | 1 | |||||||||||
50009 | 3 | 4014.71065006397 | 4014.7106500639698 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2182_1973_2227_843_2282_988_847_1363_Hterm/ | ["539","539","539","539","539","539","539","539","539","539"] | 10 | 0 | 1.0 | *C1C2CC(C)C(C2)C1*,*CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1,*c1ccc(*)s1,[*]c1cc([*])cc(CC#N)c1,*CC(*)C(=O)OCCCCCCCCC,[*]c1cc(C(N)=NO)cc([*])c1OC,[*]c1ccc(C(C)=O)c([*])c1,CC(OC(=O)[*])(C(N[*])C(=O)O)C(F)(F)F | H | 2990.6231539972837 | 12.620542485000005 | 1.15576831375 | 1.621314933191623 | *C1C2CC(C)C(C2)C1* | *CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1 | *c1ccc(*)s1 | [*]c1cc([*])cc(CC#N)c1 | *CC(*)C(=O)OCCCCCCCCC | [*]c1cc(C(N)=NO)cc([*])c1OC | [*]c1ccc(C(C)=O)c([*])c1 | CC(OC(=O)[*])(C(N[*])C(=O)O)C(F)(F)F | *CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1 | *CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1 | *c1ccc(*)s1 | *c1ccc(*)s1 | [*]c1cc([*])cc(CC#N)c1 | *c1cc(*)cc(CC#N)c1 | *CC(*)C(=O)OCCCCCCCCC | *CC(*)C(=O)OCCCCCCCCC | [*]c1cc(C(N)=NO)cc([*])c1OC | *c1cc(C(N)=NO)cc(*)c1OC | [*]c1ccc(C(C)=O)c([*])c1 | *c1ccc(C(C)=O)c(*)c1 | CC(OC(=O)[*])(C(N[*])C(=O)O)C(F)(F)F | *NC(C(=O)O)C(C)(OC(*)=O)C(F)(F)F | *C1C2CC(C)C(C2)C1* | *C1C2CC(C)C(C2)C1* | ["*C1C2CC(C)C(C2)C1*","*CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1","*c1ccc(*)s1","*c1cc(*)cc(CC#N)c1","*CC(*)C(=O)OCCCCCCCCC","*c1cc(C(N)=NO)cc(*)c1OC","*c1ccc(C(C)=O)c(*)c1","*NC(C(=O)O)C(C)(OC(*)=O)C(F)(F)F","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,010 | 1 | ||||||||
50044 | 3 | 3919.5056500639753 | 3919.5056500639744 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2186_39_993_2100_353_1480_Hterm/ | ["497","497","497","497","497","497","497","497","497","497"] | 10 | 0 | 1.0 | *CCC(c1ccccc1)C(*)c1ccccc1,*Nc1ccc(CC)cc1NC(=O)c1cc(C(F)(F)F)c(C(*)=O)cc1C(F)(F)F,[*]c1cc(Cl)cc([*])n1,*CCCCN(C)C(=O)c1ccc(C(=O)N(*)C)cc1,*C=C(*)c1ccc(F)c(O)c1,CC(CCNCC(C)(C)O[*])COC(=O)[*] | H | 2824.2150045926783 | 13.182829615000003 | 1.1880979088 | 1.6950293729008488 | *CCC(c1ccccc1)C(*)c1ccccc1 | *Nc1ccc(CC)cc1NC(=O)c1cc(C(F)(F)F)c(C(*)=O)cc1C(F)(F)F | [*]c1cc(Cl)cc([*])n1 | *CCCCN(C)C(=O)c1ccc(C(=O)N(*)C)cc1 | *C=C(*)c1ccc(F)c(O)c1 | CC(CCNCC(C)(C)O[*])COC(=O)[*] | *Nc1ccc(CC)cc1NC(=O)c1cc(C(F)(F)F)c(C(*)=O)cc1C(F)(F)F | *Nc1ccc(CC)cc1NC(=O)c1cc(C(F)(F)F)c(C(*)=O)cc1C(F)(F)F | [*]c1cc(Cl)cc([*])n1 | *c1cc(Cl)cc(*)n1 | *CCCCN(C)C(=O)c1ccc(C(=O)N(*)C)cc1 | *CCCCN(C)C(=O)c1ccc(C(=O)N(*)C)cc1 | *C=C(*)c1ccc(F)c(O)c1 | *C=C(*)c1ccc(F)c(O)c1 | CC(CCNCC(C)(C)O[*])COC(=O)[*] | *OC(C)(C)CNCCC(C)COC(*)=O | *CCC(c1ccccc1)C(*)c1ccccc1 | *CCC(c1ccccc1)C(*)c1ccccc1 | ["*CCC(c1ccccc1)C(*)c1ccccc1","*Nc1ccc(CC)cc1NC(=O)c1cc(C(F)(F)F)c(C(*)=O)cc1C(F)(F)F","*c1cc(Cl)cc(*)n1","*CCCCN(C)C(=O)c1ccc(C(=O)N(*)C)cc1","*C=C(*)c1ccc(F)c(O)c1","*OC(C)(C)CNCCC(C)COC(*)=O","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,045 | 1 | ||||||||||||||
50060 | 3 | 4530.224650063973 | 4530.224650063973 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_218_1883_2092_717_616_2303_1281_Hterm/ | ["554","554","554","554","554","554","554","554","554","554"] | 10 | 0 | 1.0 | *Oc1cc(F)c(COC(=O)Nc2ccc(Oc3ccc(NC(*)=O)cc3)cc2)cc1Br,*CC(*)CNc1ccc([N+](=O)[O-])cn1,*CCCCCCN(C)C(=O)CCCCC(=O)N(*)C,[*]c1cc([*])c2c(c1)NC(=O)C2=O,[*]c1cc(C=O)cc([*])c1OC(C)=O,*OC(C)C(*)Oc1ccccc1,COCCC(COC(=O)[*])N[*] | H | 2814.7646425756075 | 17.145395444999995 | 1.2618075558000001 | 1.5330817474679161 | *Oc1cc(F)c(COC(=O)Nc2ccc(Oc3ccc(NC(*)=O)cc3)cc2)cc1Br | *CC(*)CNc1ccc([N+](=O)[O-])cn1 | *CCCCCCN(C)C(=O)CCCCC(=O)N(*)C | [*]c1cc([*])c2c(c1)NC(=O)C2=O | [*]c1cc(C=O)cc([*])c1OC(C)=O | *OC(C)C(*)Oc1ccccc1 | COCCC(COC(=O)[*])N[*] | *CC(*)CNc1ccc([N+](=O)[O-])cn1 | *CC(*)CNc1ccc([N+](=O)[O-])cn1 | *CCCCCCN(C)C(=O)CCCCC(=O)N(*)C | *CCCCCCN(C)C(=O)CCCCC(=O)N(*)C | [*]c1cc([*])c2c(c1)NC(=O)C2=O | *c1cc(*)c2c(c1)NC(=O)C2=O | [*]c1cc(C=O)cc([*])c1OC(C)=O | *c1cc(C=O)cc(*)c1OC(C)=O | *OC(C)C(*)Oc1ccccc1 | *OC(C)C(*)Oc1ccccc1 | COCCC(COC(=O)[*])N[*] | *NC(CCOC)COC(*)=O | *Oc1cc(F)c(COC(=O)Nc2ccc(Oc3ccc(NC(*)=O)cc3)cc2)cc1Br | *Oc1cc(F)c(COC(=O)Nc2ccc(Oc3ccc(NC(*)=O)cc3)cc2)cc1Br | ["*Oc1cc(F)c(COC(=O)Nc2ccc(Oc3ccc(NC(*)=O)cc3)cc2)cc1Br","*CC(*)CNc1ccc([N+](=O)[O-])cn1","*CCCCCCN(C)C(=O)CCCCC(=O)N(*)C","*c1cc(*)c2c(c1)NC(=O)C2=O","*c1cc(C=O)cc(*)c1OC(C)=O","*OC(C)C(*)Oc1ccccc1","*NC(CCOC)COC(*)=O","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,061 | 1 | |||||||||||
50086 | 3 | 3984.4106500639755 | 3984.410650063975 | 1000 | alternating | 0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2193_872_1588_1429_592_980_1896_754_1864_Hterm/ | ["509","509","509","509","509","509","509","509","509","509"] | 10 | 0 | 1.0 | *CC(*)C(=O)n1c2ccccc2c2ccccc21,[*]c1cnc(N)c([*])c1C(F)(F)F,*C=CC(C)CCCCC*,CN(CCO[*])C(=O)C(C)(C)OC(=O)[*],[*]c1cc(F)cc([*])c1OCC,[*]c1cc([*])ccc1OCC(=O)NN,*CC(*)C(=O)OCC,[*]c1cc([*])c([N+](=O)[O-])cn1,*CC(*)c1cccs1 | H | 2831.9258681080833 | 12.893861230000008 | 1.2090711696999998 | *CC(*)C(=O)n1c2ccccc2c2ccccc21 | [*]c1cnc(N)c([*])c1C(F)(F)F | *C=CC(C)CCCCC* | CN(CCO[*])C(=O)C(C)(C)OC(=O)[*] | [*]c1cc(F)cc([*])c1OCC | [*]c1cc([*])ccc1OCC(=O)NN | *CC(*)C(=O)OCC | [*]c1cc([*])c([N+](=O)[O-])cn1 | *CC(*)c1cccs1 | [*]c1cnc(N)c([*])c1C(F)(F)F | *c1cnc(N)c(*)c1C(F)(F)F | *C=CC(C)CCCCC* | *C=CC(C)CCCCC* | CN(CCO[*])C(=O)C(C)(C)OC(=O)[*] | *OCCN(C)C(=O)C(C)(C)OC(*)=O | [*]c1cc(F)cc([*])c1OCC | *c1cc(F)cc(*)c1OCC | [*]c1cc([*])ccc1OCC(=O)NN | *c1ccc(OCC(=O)NN)c(*)c1 | *CC(*)C(=O)OCC | *CC(*)C(=O)OCC | [*]c1cc([*])c([N+](=O)[O-])cn1 | *c1cc(*)c([N+](=O)[O-])cn1 | *CC(*)c1cccs1 | *CC(*)c1cccs1 | *CC(*)C(=O)n1c2ccccc2c2ccccc21 | *CC(*)C(=O)n1c2ccccc2c2ccccc21 | ["*CC(*)C(=O)n1c2ccccc2c2ccccc21","*c1cnc(N)c(*)c1C(F)(F)F","*C=CC(C)CCCCC*","*OCCN(C)C(=O)C(C)(C)OC(*)=O","*c1cc(F)cc(*)c1OCC","*c1ccc(OCC(=O)NN)c(*)c1","*CC(*)C(=O)OCC","*c1cc(*)c([N+](=O)[O-])cn1","*CC(*)c1cccs1",""] | valid | 18 | polybench26_md | polybench26_md/polybench26_components.csv | 50,087 | 1 | ||||||
50102 | 3 | 4473.734650063981 | 4473.73465006398 | 1000 | alternating | 0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2196_1131_1019_1160_1726_1277_1679_968_1937_Hterm/ | ["524","524","524","524","524","524","524","524","524","524"] | 10 | 0 | 1.0 | *CC(*)(C)C(=O)Oc1c(C)cccc1C,[*]c1c2c(=O)oc(=O)c2c([*])c2c(=O)oc(=O)c12,[*]c1ccc2c(c1)sc1cc([*])ccc12,[*]c1cc([*])cc(OC(F)(F)F)c1N=C=S,*C(c1ccccc1)C(*)[N+](=O)[O-],CC(CCCOC(=O)[*])CN[*],*CC(*)c1ccc(F)cc1,[*]c1nccc2[nH]cc([*])c12,*CC(*)C(=O)OC1CCCCC1 | H | 2639.9326124155255 | 14.207369620000005 | 1.2390689629 | 1.6313180088072274 | *CC(*)(C)C(=O)Oc1c(C)cccc1C | [*]c1c2c(=O)oc(=O)c2c([*])c2c(=O)oc(=O)c12 | [*]c1ccc2c(c1)sc1cc([*])ccc12 | [*]c1cc([*])cc(OC(F)(F)F)c1N=C=S | *C(c1ccccc1)C(*)[N+](=O)[O-] | CC(CCCOC(=O)[*])CN[*] | *CC(*)c1ccc(F)cc1 | [*]c1nccc2[nH]cc([*])c12 | *CC(*)C(=O)OC1CCCCC1 | [*]c1c2c(=O)oc(=O)c2c([*])c2c(=O)oc(=O)c12 | *c1c2c(=O)oc(=O)c2c(*)c2c(=O)oc(=O)c12 | [*]c1ccc2c(c1)sc1cc([*])ccc12 | *c1ccc2c(c1)sc1cc(*)ccc12 | [*]c1cc([*])cc(OC(F)(F)F)c1N=C=S | *c1cc(*)c(N=C=S)c(OC(F)(F)F)c1 | *C(c1ccccc1)C(*)[N+](=O)[O-] | *C(c1ccccc1)C(*)[N+](=O)[O-] | CC(CCCOC(=O)[*])CN[*] | *NCC(C)CCCOC(*)=O | *CC(*)c1ccc(F)cc1 | *CC(*)c1ccc(F)cc1 | [*]c1nccc2[nH]cc([*])c12 | *c1c[nH]c2ccnc(*)c12 | *CC(*)C(=O)OC1CCCCC1 | *CC(*)C(=O)OC1CCCCC1 | *CC(*)(C)C(=O)Oc1c(C)cccc1C | *CC(*)(C)C(=O)Oc1c(C)cccc1C | ["*CC(*)(C)C(=O)Oc1c(C)cccc1C","*c1c2c(=O)oc(=O)c2c(*)c2c(=O)oc(=O)c12","*c1ccc2c(c1)sc1cc(*)ccc12","*c1cc(*)c(N=C=S)c(OC(F)(F)F)c1","*C(c1ccccc1)C(*)[N+](=O)[O-]","*NCC(C)CCCOC(*)=O","*CC(*)c1ccc(F)cc1","*c1c[nH]c2ccnc(*)c12","*CC(*)C(=O)OC1CCCCC1",""] | valid | 18 | polybench26_md | polybench26_md/polybench26_components.csv | 50,103 | 1 | |||||
50105 | 3 | 3625.6316500639723 | 3625.631650063972 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2196_2288_1203_1979_2106_1401_Hterm/ | ["521","521","521","521","521","521","521","521","521","521"] | 10 | 0 | 1.0 | *CC(*)(C)C(=O)Oc1c(C)cccc1C,*CC(*)C(=O)OC(C)CCCCCC,[*]c1cc([*])c(F)c(Cl)c1,*CC(*)(CC(=O)OCCC)C(=O)OCCC,*CCCCCCOC(=O)Nc1ccc(NC(=O)O*)cc1,CC(C)C(C)(C#N)NCC(COC(=O)[*])O[*] | H | 3115.4168603301846 | 14.01436315950001 | 1.10617468735 | 1.5491579404248386 | *CC(*)(C)C(=O)Oc1c(C)cccc1C | *CC(*)C(=O)OC(C)CCCCCC | [*]c1cc([*])c(F)c(Cl)c1 | *CC(*)(CC(=O)OCCC)C(=O)OCCC | *CCCCCCOC(=O)Nc1ccc(NC(=O)O*)cc1 | CC(C)C(C)(C#N)NCC(COC(=O)[*])O[*] | *CC(*)C(=O)OC(C)CCCCCC | *CC(*)C(=O)OC(C)CCCCCC | [*]c1cc([*])c(F)c(Cl)c1 | *c1cc(*)c(F)c(Cl)c1 | *CC(*)(CC(=O)OCCC)C(=O)OCCC | *CC(*)(CC(=O)OCCC)C(=O)OCCC | *CCCCCCOC(=O)Nc1ccc(NC(=O)O*)cc1 | *CCCCCCOC(=O)Nc1ccc(NC(=O)O*)cc1 | CC(C)C(C)(C#N)NCC(COC(=O)[*])O[*] | *OC(CNC(C)(C#N)C(C)C)COC(*)=O | *CC(*)(C)C(=O)Oc1c(C)cccc1C | *CC(*)(C)C(=O)Oc1c(C)cccc1C | ["*CC(*)(C)C(=O)Oc1c(C)cccc1C","*CC(*)C(=O)OC(C)CCCCCC","*c1cc(*)c(F)c(Cl)c1","*CC(*)(CC(=O)OCCC)C(=O)OCCC","*CCCCCCOC(=O)Nc1ccc(NC(=O)O*)cc1","*OC(CNC(C)(C#N)C(C)C)COC(*)=O","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,106 | 1 | ||||||||||||||
50110 | 3 | 3500.8310927359803 | 3500.8310927359803 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2197_2296_1950_870_355_548_1294_Hterm/ | ["455","455","455","455","455","455","455","455","455","455"] | 10 | 0 | 1.0 | *C([2H])([2H])C(*)(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H],*CC(*)c1ccccc1OCCCCCCCC,*CC(*)C(=O)Oc1ccc(C(=O)OCCCC)cc1,[*]c1ccc([*])cc1S,*C=C(*)c1cc(F)c(Cl)nc1Cl,[*]c1ccc([*])c(C(=O)OC)n1,CCCC(CO[*])COC(=O)[*] | H | 2934.2165653217926 | 12.833693967000002 | 1.1545984193499998 | 1.4531861128680708 | *C([2H])([2H])C(*)(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H] | *CC(*)c1ccccc1OCCCCCCCC | *CC(*)C(=O)Oc1ccc(C(=O)OCCCC)cc1 | [*]c1ccc([*])cc1S | *C=C(*)c1cc(F)c(Cl)nc1Cl | [*]c1ccc([*])c(C(=O)OC)n1 | CCCC(CO[*])COC(=O)[*] | *CC(*)c1ccccc1OCCCCCCCC | *CC(*)c1ccccc1OCCCCCCCC | *CC(*)C(=O)Oc1ccc(C(=O)OCCCC)cc1 | *CC(*)C(=O)Oc1ccc(C(=O)OCCCC)cc1 | [*]c1ccc([*])cc1S | *c1ccc(*)c(S)c1 | *C=C(*)c1cc(F)c(Cl)nc1Cl | *C=C(*)c1cc(F)c(Cl)nc1Cl | [*]c1ccc([*])c(C(=O)OC)n1 | *c1ccc(*)c(C(=O)OC)n1 | CCCC(CO[*])COC(=O)[*] | *OCC(CCC)COC(*)=O | *C([2H])([2H])C(*)(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H] | *C([2H])([2H])C(*)(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H] | ["*C([2H])([2H])C(*)(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H]","*CC(*)c1ccccc1OCCCCCCCC","*CC(*)C(=O)Oc1ccc(C(=O)OCCCC)cc1","*c1ccc(*)c(S)c1","*C=C(*)c1cc(F)c(Cl)nc1Cl","*c1ccc(*)c(C(=O)OC)n1","*OCC(CCC)COC(*)=O","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,111 | 1 | |||||||||||
50115 | 3 | 4163.864092735978 | 4163.864092735977 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2197_929_1903_2078_1759_378_626_360_Hterm/ | ["512","512","512","512","512","512","512","512","512","512"] | 10 | 0 | 1.0 | *C([2H])([2H])C(*)(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H],[*]c1cc(Cl)c([*])cc1Cl,*CC(*)C(=O)OCCCCCCC,*NC(=O)c1ccc(C(=O)Nc2ccc(*)cc2)cc1,*CC(*)CCN(C(C)C)C(C)C,*C=C(*)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1,[*]c1cc([*])cnc1CC,*C=C(*)Cc1cc(Br)ccc1F | H | 2728.483984149501 | 14.305735700000008 | 1.213438419 | 1.4801678583731575 | *C([2H])([2H])C(*)(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H] | [*]c1cc(Cl)c([*])cc1Cl | *CC(*)C(=O)OCCCCCCC | *NC(=O)c1ccc(C(=O)Nc2ccc(*)cc2)cc1 | *CC(*)CCN(C(C)C)C(C)C | *C=C(*)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | [*]c1cc([*])cnc1CC | *C=C(*)Cc1cc(Br)ccc1F | [*]c1cc(Cl)c([*])cc1Cl | *c1cc(Cl)c(*)cc1Cl | *CC(*)C(=O)OCCCCCCC | *CC(*)C(=O)OCCCCCCC | *NC(=O)c1ccc(C(=O)Nc2ccc(*)cc2)cc1 | *NC(=O)c1ccc(C(=O)Nc2ccc(*)cc2)cc1 | *CC(*)CCN(C(C)C)C(C)C | *CC(*)CCN(C(C)C)C(C)C | *C=C(*)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | *C=C(*)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | [*]c1cc([*])cnc1CC | *c1cnc(CC)c(*)c1 | *C=C(*)Cc1cc(Br)ccc1F | *C=C(*)Cc1cc(Br)ccc1F | *C([2H])([2H])C(*)(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H] | *C([2H])([2H])C(*)(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H] | ["*C([2H])([2H])C(*)(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H]","*c1cc(Cl)c(*)cc1Cl","*CC(*)C(=O)OCCCCCCC","*NC(=O)c1ccc(C(=O)Nc2ccc(*)cc2)cc1","*CC(*)CCN(C(C)C)C(C)C","*C=C(*)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1","*c1cnc(CC)c(*)c1","*C=C(*)Cc1cc(Br)ccc1F","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,116 | 1 | ||||||||
50126 | 3 | 3762.5396500639736 | 3762.539650063972 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2199_1593_554_967_1456_1128_653_786_Hterm/ | ["530","530","530","530","530","530","530","530","530","530"] | 10 | 0 | 1.0 | *CC(*)(C)C(=O)Oc1c(C(C)C)cccc1C(C)C,*CC(*)c1ccccc1COC,[*]c1cc([*])ccc1[N+](=O)[O-],[*]c1cc([*])c(NC(C)=O)c(C(C)=O)c1,CCC(CNCCC(C)(C)CO[*])OC(=O)[*],[*]c1ccc([*])c(O)c1,[*]c1cncc([*])n1,[*]c1cc(NCC(=O)NN)cc([*])c1C | H | 3085.6343449113356 | 14.129982395000004 | 1.11135462195 | 1.5681657395020039 | *CC(*)(C)C(=O)Oc1c(C(C)C)cccc1C(C)C | *CC(*)c1ccccc1COC | [*]c1cc([*])ccc1[N+](=O)[O-] | [*]c1cc([*])c(NC(C)=O)c(C(C)=O)c1 | CCC(CNCCC(C)(C)CO[*])OC(=O)[*] | [*]c1ccc([*])c(O)c1 | [*]c1cncc([*])n1 | [*]c1cc(NCC(=O)NN)cc([*])c1C | *CC(*)c1ccccc1COC | *CC(*)c1ccccc1COC | [*]c1cc([*])ccc1[N+](=O)[O-] | *c1ccc([N+](=O)[O-])c(*)c1 | [*]c1cc([*])c(NC(C)=O)c(C(C)=O)c1 | *c1cc(*)c(NC(C)=O)c(C(C)=O)c1 | CCC(CNCCC(C)(C)CO[*])OC(=O)[*] | *OCC(C)(C)CCNCC(CC)OC(*)=O | [*]c1ccc([*])c(O)c1 | *c1ccc(*)c(O)c1 | [*]c1cncc([*])n1 | *c1cncc(*)n1 | [*]c1cc(NCC(=O)NN)cc([*])c1C | *c1cc(NCC(=O)NN)cc(*)c1C | *CC(*)(C)C(=O)Oc1c(C(C)C)cccc1C(C)C | *CC(*)(C)C(=O)Oc1c(C(C)C)cccc1C(C)C | ["*CC(*)(C)C(=O)Oc1c(C(C)C)cccc1C(C)C","*CC(*)c1ccccc1COC","*c1ccc([N+](=O)[O-])c(*)c1","*c1cc(*)c(NC(C)=O)c(C(C)=O)c1","*OCC(C)(C)CCNCC(CC)OC(*)=O","*c1ccc(*)c(O)c1","*c1cncc(*)n1","*c1cc(NCC(=O)NN)cc(*)c1C","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,127 | 1 | ||||||||
50127 | 3 | 4200.413650063974 | 4200.413650063975 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2199_2126_2151_796_1341_871_Hterm/ | ["518","518","518","518","518","518","518","518","518","518"] | 10 | 0 | 1.0 | *CC(*)(C)C(=O)Oc1c(C(C)C)cccc1C(C)C,*c1ccc(-c2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1,*Oc1ccc(C(C)(C)c2ccc(OC(*)=O)cc2)cc1,[*]c1cc([*])cc(F)c1C(=O)O,O=C(CCF)NCC(CO[*])OC(=O)[*],[*]c1ccc([*])c2cnccc12 | H | 2837.6896193287375 | 18.123962785000007 | 1.1952394203999999 | 1.6214458290802152 | *CC(*)(C)C(=O)Oc1c(C(C)C)cccc1C(C)C | *c1ccc(-c2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1 | *Oc1ccc(C(C)(C)c2ccc(OC(*)=O)cc2)cc1 | [*]c1cc([*])cc(F)c1C(=O)O | O=C(CCF)NCC(CO[*])OC(=O)[*] | [*]c1ccc([*])c2cnccc12 | *c1ccc(-c2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1 | *c1ccc(-c2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1 | *Oc1ccc(C(C)(C)c2ccc(OC(*)=O)cc2)cc1 | *Oc1ccc(C(C)(C)c2ccc(OC(*)=O)cc2)cc1 | [*]c1cc([*])cc(F)c1C(=O)O | *c1cc(*)c(C(=O)O)c(F)c1 | O=C(CCF)NCC(CO[*])OC(=O)[*] | *OCC(CNC(=O)CCF)OC(*)=O | [*]c1ccc([*])c2cnccc12 | *c1ccc(*)c2cnccc12 | *CC(*)(C)C(=O)Oc1c(C(C)C)cccc1C(C)C | *CC(*)(C)C(=O)Oc1c(C(C)C)cccc1C(C)C | ["*CC(*)(C)C(=O)Oc1c(C(C)C)cccc1C(C)C","*c1ccc(-c2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1","*Oc1ccc(C(C)(C)c2ccc(OC(*)=O)cc2)cc1","*c1cc(*)c(C(=O)O)c(F)c1","*OCC(CNC(=O)CCF)OC(*)=O","*c1ccc(*)c2cnccc12","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,128 | 1 | ||||||||||||||
50145 | 3 | 4368.17365006398 | 4368.173650063977 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_21_977_81_1819_698_1603_541_1457_Hterm/ | ["518","518","518","518","518","518","518","518","518","518"] | 10 | 0 | 1.0 | *Nc1cc(C)cc(NC(=O)c2cc(C(*)=O)[nH]n2)c1F,[*]c1nc([*])[nH]c1C,*Nc1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(*)=O)nn1C,*CC(*)C(=O)c1ccc(OC)cc1,[*]c1ccc([*])nc1N,*CC(*)c1ccccc1C(=O)N(C)C,[*]c1cc(F)c([*])cc1C#N,CCCC(C)NC(CC)(COC(=O)[*])N[*] | H | 2620.78628930441 | 15.078625215000008 | 1.2664105804 | 1.6016408040475265 | *Nc1cc(C)cc(NC(=O)c2cc(C(*)=O)[nH]n2)c1F | [*]c1nc([*])[nH]c1C | *Nc1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(*)=O)nn1C | *CC(*)C(=O)c1ccc(OC)cc1 | [*]c1ccc([*])nc1N | *CC(*)c1ccccc1C(=O)N(C)C | [*]c1cc(F)c([*])cc1C#N | CCCC(C)NC(CC)(COC(=O)[*])N[*] | [*]c1nc([*])[nH]c1C | *c1nc(*)c(C)[nH]1 | *Nc1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(*)=O)nn1C | *Nc1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(*)=O)nn1C | *CC(*)C(=O)c1ccc(OC)cc1 | *CC(*)C(=O)c1ccc(OC)cc1 | [*]c1ccc([*])nc1N | *c1ccc(*)c(N)n1 | *CC(*)c1ccccc1C(=O)N(C)C | *CC(*)c1ccccc1C(=O)N(C)C | [*]c1cc(F)c([*])cc1C#N | *c1cc(C#N)c(*)cc1F | CCCC(C)NC(CC)(COC(=O)[*])N[*] | *NC(CC)(COC(*)=O)NC(C)CCC | *Nc1cc(C)cc(NC(=O)c2cc(C(*)=O)[nH]n2)c1F | *Nc1cc(C)cc(NC(=O)c2cc(C(*)=O)[nH]n2)c1F | ["*Nc1cc(C)cc(NC(=O)c2cc(C(*)=O)[nH]n2)c1F","*c1nc(*)c(C)[nH]1","*Nc1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(*)=O)nn1C","*CC(*)C(=O)c1ccc(OC)cc1","*c1ccc(*)c(N)n1","*CC(*)c1ccccc1C(=O)N(C)C","*c1cc(C#N)c(*)cc1F","*NC(CC)(COC(*)=O)NC(C)CCC","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,146 | 1 | ||||||||
50178 | 3 | 4220.2976500639725 | 4220.297650063974 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2203_1134_2228_1810_1943_1503_1751_Hterm/ | ["533","533","533","533","533","533","533","533","533","533"] | 10 | 0 | 1.0 | *CC(*)(C)C(=O)OCc1ccc(Cl)cc1,[*]c1cc([*])ccc1OCC1CCCCO1,*c1ccc2c(c1)-c1cc(-c3nc4cc(-c5ccc6[nH]c(*)nc6c5)ccc4[nH]3)ccc1S2(=O)=O,*CC(*)SC,*CC(*)C(=O)Oc1ccc(OC)cc1,CC(CNC(=O)COCCN[*])NC(=O)[*],*CC(*)c1ccccn1 | H | 2885.446918779558 | 13.156606225000004 | 1.2145447253500001 | 1.5467558045243759 | *CC(*)(C)C(=O)OCc1ccc(Cl)cc1 | [*]c1cc([*])ccc1OCC1CCCCO1 | *c1ccc2c(c1)-c1cc(-c3nc4cc(-c5ccc6[nH]c(*)nc6c5)ccc4[nH]3)ccc1S2(=O)=O | *CC(*)SC | *CC(*)C(=O)Oc1ccc(OC)cc1 | CC(CNC(=O)COCCN[*])NC(=O)[*] | *CC(*)c1ccccn1 | [*]c1cc([*])ccc1OCC1CCCCO1 | *c1ccc(OCC2CCCCO2)c(*)c1 | *c1ccc2c(c1)-c1cc(-c3nc4cc(-c5ccc6[nH]c(*)nc6c5)ccc4[nH]3)ccc1S2(=O)=O | *c1ccc2c(c1)-c1cc(-c3nc4cc(-c5ccc6[nH]c(*)nc6c5)ccc4[nH]3)ccc1S2(=O)=O | *CC(*)SC | *CC(*)SC | *CC(*)C(=O)Oc1ccc(OC)cc1 | *CC(*)C(=O)Oc1ccc(OC)cc1 | CC(CNC(=O)COCCN[*])NC(=O)[*] | *NCCOCC(=O)NCC(C)NC(*)=O | *CC(*)c1ccccn1 | *CC(*)c1ccccn1 | *CC(*)(C)C(=O)OCc1ccc(Cl)cc1 | *CC(*)(C)C(=O)OCc1ccc(Cl)cc1 | ["*CC(*)(C)C(=O)OCc1ccc(Cl)cc1","*c1ccc(OCC2CCCCO2)c(*)c1","*c1ccc2c(c1)-c1cc(-c3nc4cc(-c5ccc6[nH]c(*)nc6c5)ccc4[nH]3)ccc1S2(=O)=O","*CC(*)SC","*CC(*)C(=O)Oc1ccc(OC)cc1","*NCCOCC(=O)NCC(C)NC(*)=O","*CC(*)c1ccccn1","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,179 | 1 | |||||||||||
50184 | 3 | 4135.78465006397 | 4135.784650063971 | 1000 | alternating | 0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2203_370_1277_655_631_482_1236_2000_2209_Hterm/ | ["530","530","530","530","530","530","530","530","530","530"] | 10 | 0 | 1.0 | *CC(*)(C)C(=O)OCc1ccc(Cl)cc1,*C=C(*)C(F)(F)C(F)(F)C(F)(F)F,CC(CCCOC(=O)[*])CN[*],[*]c1cccc([*])c1COC(C)=O,[*]c1ccc2cc([*])ccc2c1,*c1ccc(OC)c(*)c1S(=O)(=O)F,C=CCN(CC(CO[*])OC(=O)[*])C(C)(C)C,*CCCCO*,*/C=C(/*)C(C)(C)C | H | 2817.7745205478755 | 16.511793514999997 | 1.1907990638500001 | 1.5339334970247078 | *CC(*)(C)C(=O)OCc1ccc(Cl)cc1 | *C=C(*)C(F)(F)C(F)(F)C(F)(F)F | CC(CCCOC(=O)[*])CN[*] | [*]c1cccc([*])c1COC(C)=O | [*]c1ccc2cc([*])ccc2c1 | *c1ccc(OC)c(*)c1S(=O)(=O)F | C=CCN(CC(CO[*])OC(=O)[*])C(C)(C)C | *CCCCO* | */C=C(/*)C(C)(C)C | *C=C(*)C(F)(F)C(F)(F)C(F)(F)F | *C=C(*)C(F)(F)C(F)(F)C(F)(F)F | CC(CCCOC(=O)[*])CN[*] | *NCC(C)CCCOC(*)=O | [*]c1cccc([*])c1COC(C)=O | *c1cccc(*)c1COC(C)=O | [*]c1ccc2cc([*])ccc2c1 | *c1ccc2cc(*)ccc2c1 | *c1ccc(OC)c(*)c1S(=O)(=O)F | *c1ccc(OC)c(*)c1S(=O)(=O)F | C=CCN(CC(CO[*])OC(=O)[*])C(C)(C)C | *OCC(CN(CC=C)C(C)(C)C)OC(*)=O | *CCCCO* | *CCCCO* | */C=C(/*)C(C)(C)C | */C=C(/*)C(C)(C)C | *CC(*)(C)C(=O)OCc1ccc(Cl)cc1 | *CC(*)(C)C(=O)OCc1ccc(Cl)cc1 | ["*CC(*)(C)C(=O)OCc1ccc(Cl)cc1","*C=C(*)C(F)(F)C(F)(F)C(F)(F)F","*NCC(C)CCCOC(*)=O","*c1cccc(*)c1COC(C)=O","*c1ccc2cc(*)ccc2c1","*c1ccc(OC)c(*)c1S(=O)(=O)F","*OCC(CN(CC=C)C(C)(C)C)OC(*)=O","*CCCCO*","*/C=C(/*)C(C)(C)C",""] | valid | 18 | polybench26_md | polybench26_md/polybench26_components.csv | 50,185 | 1 | |||||
50198 | 3 | 3949.3916500639702 | 3949.3916500639707 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2205_1460_941_500_2296_2114_Hterm/ | ["518","518","518","518","518","518","518","518","518","518"] | 10 | 0 | 1.0 | *CC(*)(C)C(=O)OCc1ccc(Cl)cc1Cl,CCC(C)N(CCCCOC(=O)[*])CCO[*],[*]c1cc(F)c([*])c(Cl)c1,*c1ccc(*)c(C(F)F)c1C=O,*CC(*)c1ccccc1OCCCCCCCC,*CCCCCCCCCn1c(=O)c2cc3c(=O)n(*)c(=O)c3cc2c1=O | H | 2967.1905389853814 | 15.990137624999997 | 1.16112724365 | 1.4795337368861796 | *CC(*)(C)C(=O)OCc1ccc(Cl)cc1Cl | CCC(C)N(CCCCOC(=O)[*])CCO[*] | [*]c1cc(F)c([*])c(Cl)c1 | *c1ccc(*)c(C(F)F)c1C=O | *CC(*)c1ccccc1OCCCCCCCC | *CCCCCCCCCn1c(=O)c2cc3c(=O)n(*)c(=O)c3cc2c1=O | CCC(C)N(CCCCOC(=O)[*])CCO[*] | *OCCN(CCCCOC(*)=O)C(C)CC | [*]c1cc(F)c([*])c(Cl)c1 | *c1cc(F)c(*)c(Cl)c1 | *c1ccc(*)c(C(F)F)c1C=O | *c1ccc(*)c(C(F)F)c1C=O | *CC(*)c1ccccc1OCCCCCCCC | *CC(*)c1ccccc1OCCCCCCCC | *CCCCCCCCCn1c(=O)c2cc3c(=O)n(*)c(=O)c3cc2c1=O | *CCCCCCCCCn1c(=O)c2cc3c(=O)n(*)c(=O)c3cc2c1=O | *CC(*)(C)C(=O)OCc1ccc(Cl)cc1Cl | *CC(*)(C)C(=O)OCc1ccc(Cl)cc1Cl | ["*CC(*)(C)C(=O)OCc1ccc(Cl)cc1Cl","*OCCN(CCCCOC(*)=O)C(C)CC","*c1cc(F)c(*)c(Cl)c1","*c1ccc(*)c(C(F)F)c1C=O","*CC(*)c1ccccc1OCCCCCCCC","*CCCCCCCCCn1c(=O)c2cc3c(=O)n(*)c(=O)c3cc2c1=O","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,199 | 1 | ||||||||||||||
50210 | 3 | 4398.329650063977 | 4398.329650063977 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2206_417_1495_2181_2225_489_1925_Hterm/ | ["557","557","557","557","557","557","557","557","557","557"] | 10 | 0 | 1.0 | *CC(*)(C)C(=O)OCc1cc(Cl)ccc1Cl,*CC(F)(CO*)C(=O)O,CCCCCN(CCOC(=O)[*])C(=O)CO[*],*C1CCC(*)C1,*Oc1ccc2c(c1)nc1n2C(=O)c2ccc(-c3ccc4c(c3)C(=O)n3c-4nc4ccc(*)cc43)cc2-1,*c1cc(F)c(C(=O)OCC)cc1*,*CC(*)(C)C(=O)OCCCCCCCC | H | 2878.3959290162934 | 14.6237595 | 1.1981792173 | 1.4992601841209787 | *CC(*)(C)C(=O)OCc1cc(Cl)ccc1Cl | *CC(F)(CO*)C(=O)O | CCCCCN(CCOC(=O)[*])C(=O)CO[*] | *C1CCC(*)C1 | *Oc1ccc2c(c1)nc1n2C(=O)c2ccc(-c3ccc4c(c3)C(=O)n3c-4nc4ccc(*)cc43)cc2-1 | *c1cc(F)c(C(=O)OCC)cc1* | *CC(*)(C)C(=O)OCCCCCCCC | *CC(F)(CO*)C(=O)O | *CC(F)(CO*)C(=O)O | CCCCCN(CCOC(=O)[*])C(=O)CO[*] | *OCC(=O)N(CCCCC)CCOC(*)=O | *C1CCC(*)C1 | *C1CCC(*)C1 | *Oc1ccc2c(c1)nc1n2C(=O)c2ccc(-c3ccc4c(c3)C(=O)n3c-4nc4ccc(*)cc43)cc2-1 | *Oc1ccc2c(c1)nc1n2C(=O)c2ccc(-c3ccc4c(c3)C(=O)n3c-4nc4ccc(*)cc43)cc2-1 | *c1cc(F)c(C(=O)OCC)cc1* | *c1cc(F)c(C(=O)OCC)cc1* | *CC(*)(C)C(=O)OCCCCCCCC | *CC(*)(C)C(=O)OCCCCCCCC | *CC(*)(C)C(=O)OCc1cc(Cl)ccc1Cl | *CC(*)(C)C(=O)OCc1cc(Cl)ccc1Cl | ["*CC(*)(C)C(=O)OCc1cc(Cl)ccc1Cl","*CC(F)(CO*)C(=O)O","*OCC(=O)N(CCCCC)CCOC(*)=O","*C1CCC(*)C1","*Oc1ccc2c(c1)nc1n2C(=O)c2ccc(-c3ccc4c(c3)C(=O)n3c-4nc4ccc(*)cc43)cc2-1","*c1cc(F)c(C(=O)OCC)cc1*","*CC(*)(C)C(=O)OCCCCCCCC","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,211 | 1 | |||||||||||
50212 | 3 | 4218.69565006398 | 4218.695650063981 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2207_1610_841_2276_388_805_211_Hterm/ | ["461","461","461","461","461","461","461","461","461","461"] | 10 | 0 | 1.0 | *CC(*)(C)C(=O)OCc1c(Cl)cccc1Cl,*CC(*)c1ccccc1C(=O)OCCCC,[*]c1cccc([*])c1Cl,*C/C=C(/C)C*,*OCC(CC(*)=O)S(=O)(=O)F,[*]c1cc([*])cc(F)c1C(=O)O,*Oc1cc(Br)cc(COC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)c1F | H | 2430.913930775434 | 15.815446035000003 | 1.3162845448999998 | 1.5633987492401566 | *CC(*)(C)C(=O)OCc1c(Cl)cccc1Cl | *CC(*)c1ccccc1C(=O)OCCCC | [*]c1cccc([*])c1Cl | *C/C=C(/C)C* | *OCC(CC(*)=O)S(=O)(=O)F | [*]c1cc([*])cc(F)c1C(=O)O | *Oc1cc(Br)cc(COC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)c1F | *CC(*)c1ccccc1C(=O)OCCCC | *CC(*)c1ccccc1C(=O)OCCCC | [*]c1cccc([*])c1Cl | *c1cccc(*)c1Cl | *C/C=C(/C)C* | *C/C=C(/C)C* | *OCC(CC(*)=O)S(=O)(=O)F | *OCC(CC(*)=O)S(=O)(=O)F | [*]c1cc([*])cc(F)c1C(=O)O | *c1cc(*)c(C(=O)O)c(F)c1 | *Oc1cc(Br)cc(COC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)c1F | *Oc1cc(Br)cc(COC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)c1F | *CC(*)(C)C(=O)OCc1c(Cl)cccc1Cl | *CC(*)(C)C(=O)OCc1c(Cl)cccc1Cl | ["*CC(*)(C)C(=O)OCc1c(Cl)cccc1Cl","*CC(*)c1ccccc1C(=O)OCCCC","*c1cccc(*)c1Cl","*C/C=C(/C)C*","*OCC(CC(*)=O)S(=O)(=O)F","*c1cc(*)c(C(=O)O)c(F)c1","*Oc1cc(Br)cc(COC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)c1F","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,213 | 1 | |||||||||||
50216 | 3 | 6016.028650063992 | 6016.028650063991 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2207_2307_279_322_157_16_Hterm/ | ["563","563","563","563","563","563","563","563","563","563"] | 10 | 0 | 1.0 | *CC(*)(C)C(=O)OCc1c(Cl)cccc1Cl,*CC(*)C(=O)NC(C)(C)C,*Oc1cc(F)c(Cl)cc1C(=O)Oc1cc(F)c(Cl)cc1C(*)=O,*C(C(=O)OC)C(*)c1cc(F)c(C(=O)O)c(F)c1,*OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CC(Cl)CC(*)=O,*NC(=S)Nc1cc(OC)c(NC(=S)NC(=O)c2ccc(C(*)=O)c(F)c2F)cc1OC | H | 2113.8449784993663 | 15.701510844999996 | 1.4298469067000001 | 1.6238216240931531 | *CC(*)(C)C(=O)OCc1c(Cl)cccc1Cl | *CC(*)C(=O)NC(C)(C)C | *Oc1cc(F)c(Cl)cc1C(=O)Oc1cc(F)c(Cl)cc1C(*)=O | *C(C(=O)OC)C(*)c1cc(F)c(C(=O)O)c(F)c1 | *OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CC(Cl)CC(*)=O | *NC(=S)Nc1cc(OC)c(NC(=S)NC(=O)c2ccc(C(*)=O)c(F)c2F)cc1OC | *CC(*)C(=O)NC(C)(C)C | *CC(*)C(=O)NC(C)(C)C | *Oc1cc(F)c(Cl)cc1C(=O)Oc1cc(F)c(Cl)cc1C(*)=O | *Oc1cc(F)c(Cl)cc1C(=O)Oc1cc(F)c(Cl)cc1C(*)=O | *C(C(=O)OC)C(*)c1cc(F)c(C(=O)O)c(F)c1 | *C(C(=O)OC)C(*)c1cc(F)c(C(=O)O)c(F)c1 | *OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CC(Cl)CC(*)=O | *OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CC(Cl)CC(*)=O | *NC(=S)Nc1cc(OC)c(NC(=S)NC(=O)c2ccc(C(*)=O)c(F)c2F)cc1OC | *NC(=S)Nc1cc(OC)c(NC(=S)NC(=O)c2ccc(C(*)=O)c(F)c2F)cc1OC | *CC(*)(C)C(=O)OCc1c(Cl)cccc1Cl | *CC(*)(C)C(=O)OCc1c(Cl)cccc1Cl | ["*CC(*)(C)C(=O)OCc1c(Cl)cccc1Cl","*CC(*)C(=O)NC(C)(C)C","*Oc1cc(F)c(Cl)cc1C(=O)Oc1cc(F)c(Cl)cc1C(*)=O","*C(C(=O)OC)C(*)c1cc(F)c(C(=O)O)c(F)c1","*OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CC(Cl)CC(*)=O","*NC(=S)Nc1cc(OC)c(NC(=S)NC(=O)c2ccc(C(*)=O)c(F)c2F)cc1OC","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,217 | 1 | ||||||||||||||
50241 | 3 | 4692.50965006399 | 4692.509650063988 | 1000 | alternating | 0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2209_909_1824_1002_2344_1174_2169_1049_771_Hterm/ | ["503","503","503","503","503","503","503","503","503","503"] | 10 | 0 | 1.0 | */C=C(/*)C(C)(C)C,[*]c1cc2sc([*])cc2s1,*CC(*)OC(=O)c1ccc(OC(C)=O)cc1,[*]c1nc([*])sc1CO,*OC(=O)Oc1ccc(C(=C(Cl)Cl)c2ccc(*)cc2)cc1,[*]c1n[nH]c([*])c1[N+](=O)[O-],*Oc1ccc(OC(=O)Oc2ccc(-c3ccc(OC(*)=O)cc3)cc2)cc1,[*]c1ncc([*])c(C)n1,[*]c1ccc2c(c1)[nH]c1cc([*])ccc12 | H | 2510.6555807947598 | 20.312887979999992 | 1.28528084745 | 1.8261659815469207 | */C=C(/*)C(C)(C)C | [*]c1cc2sc([*])cc2s1 | *CC(*)OC(=O)c1ccc(OC(C)=O)cc1 | [*]c1nc([*])sc1CO | *OC(=O)Oc1ccc(C(=C(Cl)Cl)c2ccc(*)cc2)cc1 | [*]c1n[nH]c([*])c1[N+](=O)[O-] | *Oc1ccc(OC(=O)Oc2ccc(-c3ccc(OC(*)=O)cc3)cc2)cc1 | [*]c1ncc([*])c(C)n1 | [*]c1ccc2c(c1)[nH]c1cc([*])ccc12 | [*]c1cc2sc([*])cc2s1 | *c1cc2sc(*)cc2s1 | *CC(*)OC(=O)c1ccc(OC(C)=O)cc1 | *CC(*)OC(=O)c1ccc(OC(C)=O)cc1 | [*]c1nc([*])sc1CO | *c1nc(*)c(CO)s1 | *OC(=O)Oc1ccc(C(=C(Cl)Cl)c2ccc(*)cc2)cc1 | *OC(=O)Oc1ccc(C(=C(Cl)Cl)c2ccc(*)cc2)cc1 | [*]c1n[nH]c([*])c1[N+](=O)[O-] | *c1n[nH]c(*)c1[N+](=O)[O-] | *Oc1ccc(OC(=O)Oc2ccc(-c3ccc(OC(*)=O)cc3)cc2)cc1 | *Oc1ccc(OC(=O)Oc2ccc(-c3ccc(OC(*)=O)cc3)cc2)cc1 | [*]c1ncc([*])c(C)n1 | *c1ncc(*)c(C)n1 | [*]c1ccc2c(c1)[nH]c1cc([*])ccc12 | *c1ccc2c(c1)[nH]c1cc(*)ccc12 | */C=C(/*)C(C)(C)C | */C=C(/*)C(C)(C)C | ["*/C=C(/*)C(C)(C)C","*c1cc2sc(*)cc2s1","*CC(*)OC(=O)c1ccc(OC(C)=O)cc1","*c1nc(*)c(CO)s1","*OC(=O)Oc1ccc(C(=C(Cl)Cl)c2ccc(*)cc2)cc1","*c1n[nH]c(*)c1[N+](=O)[O-]","*Oc1ccc(OC(=O)Oc2ccc(-c3ccc(OC(*)=O)cc3)cc2)cc1","*c1ncc(*)c(C)n1","*c1ccc2c(c1)[nH]c1cc(*)ccc12",""] | valid | 18 | polybench26_md | polybench26_md/polybench26_components.csv | 50,242 | 1 | |||||
50260 | 3 | 4684.8416500639805 | 4684.841650063981 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2213_1051_187_2286_1939_1960_24_1159_Hterm/ | ["533","533","533","533","533","533","533","533","533","533"] | 10 | 0 | 1.0 | *Oc1cc(C)c(*)c(C)c1Br,[*]c1sc([*])nc1C(=O)OCC,*Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)n1,*C/C=C(\Cl)C*,*CC(*)C(=O)OCCC#N,*CC(*)(C)C(=O)OCCOC,*NN(C)C(=S)NC(=O)CC(CC(*)=O)c1ccccc1F,[*]c1ccc([*])c2ccccc12 | H | 2603.8835632911205 | 14.94170814 | 1.2971532123 | 1.482776708936233 | *Oc1cc(C)c(*)c(C)c1Br | [*]c1sc([*])nc1C(=O)OCC | *Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)n1 | *C/C=C(\Cl)C* | *CC(*)C(=O)OCCC#N | *CC(*)(C)C(=O)OCCOC | *NN(C)C(=S)NC(=O)CC(CC(*)=O)c1ccccc1F | [*]c1ccc([*])c2ccccc12 | [*]c1sc([*])nc1C(=O)OCC | *c1nc(C(=O)OCC)c(*)s1 | *Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)n1 | *Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)n1 | *C/C=C(\Cl)C* | *C/C=C(\Cl)C* | *CC(*)C(=O)OCCC#N | *CC(*)C(=O)OCCC#N | *CC(*)(C)C(=O)OCCOC | *CC(*)(C)C(=O)OCCOC | *NN(C)C(=S)NC(=O)CC(CC(*)=O)c1ccccc1F | *NN(C)C(=S)NC(=O)CC(CC(*)=O)c1ccccc1F | [*]c1ccc([*])c2ccccc12 | *c1ccc(*)c2ccccc12 | *Oc1cc(C)c(*)c(C)c1Br | *Oc1cc(C)c(*)c(C)c1Br | ["*Oc1cc(C)c(*)c(C)c1Br","*c1nc(C(=O)OCC)c(*)s1","*Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)n1","*C/C=C(\\Cl)C*","*CC(*)C(=O)OCCC#N","*CC(*)(C)C(=O)OCCOC","*NN(C)C(=S)NC(=O)CC(CC(*)=O)c1ccccc1F","*c1ccc(*)c2ccccc12","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,261 | 1 | ||||||||
50298 | 3 | 4406.924650063973 | 4406.924650063974 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2218_762_1973_233_1317_1261_750_Hterm/ | ["512","512","512","512","512","512","512","512","512","512"] | 10 | 0 | 1.0 | *OC(F)(F)C(F)(F)C(*)(F)F,[*]c1c[nH]c2ncc([*])nc12,*CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1,*OC(COC(=O)Nc1cccc(NC(*)=O)c1C)(c1ccccc1)C(F)(F)F,CC(OC(=O)[*])C(O[*])C(=O)O,COCCN(CCCOC(=O)[*])CCO[*],[*]c1cnc2n[nH]c([*])c2c1 | H | 2608.546274520549 | 12.798881614999996 | 1.3053502336 | 1.2131770448288373 | *OC(F)(F)C(F)(F)C(*)(F)F | [*]c1c[nH]c2ncc([*])nc12 | *CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1 | *OC(COC(=O)Nc1cccc(NC(*)=O)c1C)(c1ccccc1)C(F)(F)F | CC(OC(=O)[*])C(O[*])C(=O)O | COCCN(CCCOC(=O)[*])CCO[*] | [*]c1cnc2n[nH]c([*])c2c1 | [*]c1c[nH]c2ncc([*])nc12 | *c1cnc2[nH]cc(*)c2n1 | *CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1 | *CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1 | *OC(COC(=O)Nc1cccc(NC(*)=O)c1C)(c1ccccc1)C(F)(F)F | *OC(COC(=O)Nc1cccc(NC(*)=O)c1C)(c1ccccc1)C(F)(F)F | CC(OC(=O)[*])C(O[*])C(=O)O | *OC(C(=O)O)C(C)OC(*)=O | COCCN(CCCOC(=O)[*])CCO[*] | *OCCN(CCCOC(*)=O)CCOC | [*]c1cnc2n[nH]c([*])c2c1 | *c1cnc2n[nH]c(*)c2c1 | *OC(F)(F)C(F)(F)C(*)(F)F | *OC(F)(F)C(F)(F)C(*)(F)F | ["*OC(F)(F)C(F)(F)C(*)(F)F","*c1cnc2[nH]cc(*)c2n1","*CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1","*OC(COC(=O)Nc1cccc(NC(*)=O)c1C)(c1ccccc1)C(F)(F)F","*OC(C(=O)O)C(C)OC(*)=O","*OCCN(CCCOC(*)=O)CCOC","*c1cnc2n[nH]c(*)c2c1","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,299 | 1 | |||||||||||
50303 | 3 | 4794.092650063979 | 4794.09265006398 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2219_275_1095_1600_39_1416_1566_Hterm/ | ["542","542","542","542","542","542","542","542","542","542"] | 10 | 0 | 1.0 | *Oc1cccc(Oc2cccc(*)c2)c1C#N,*Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1,[*]c1cc([*])cc(N)c1C(=O)O,*CC(*)c1ccccc1COCc1ccccc1,*Nc1ccc(CC)cc1NC(=O)c1cc(C(F)(F)F)c(C(*)=O)cc1C(F)(F)F,C=CC(CO[*])NC(=O)C(C)(CC)OC(=O)[*],*/C=C/CCC* | H | 2570.4666467915417 | 13.897704940000002 | 1.2808497066999998 | 1.6745796089248097 | *Oc1cccc(Oc2cccc(*)c2)c1C#N | *Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1 | [*]c1cc([*])cc(N)c1C(=O)O | *CC(*)c1ccccc1COCc1ccccc1 | *Nc1ccc(CC)cc1NC(=O)c1cc(C(F)(F)F)c(C(*)=O)cc1C(F)(F)F | C=CC(CO[*])NC(=O)C(C)(CC)OC(=O)[*] | */C=C/CCC* | *Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1 | *Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1 | [*]c1cc([*])cc(N)c1C(=O)O | *c1cc(*)c(C(=O)O)c(N)c1 | *CC(*)c1ccccc1COCc1ccccc1 | *CC(*)c1ccccc1COCc1ccccc1 | *Nc1ccc(CC)cc1NC(=O)c1cc(C(F)(F)F)c(C(*)=O)cc1C(F)(F)F | *Nc1ccc(CC)cc1NC(=O)c1cc(C(F)(F)F)c(C(*)=O)cc1C(F)(F)F | C=CC(CO[*])NC(=O)C(C)(CC)OC(=O)[*] | *OCC(C=C)NC(=O)C(C)(CC)OC(*)=O | */C=C/CCC* | */C=C/CCC* | *Oc1cccc(Oc2cccc(*)c2)c1C#N | *Oc1cccc(Oc2cccc(*)c2)c1C#N | ["*Oc1cccc(Oc2cccc(*)c2)c1C#N","*Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1","*c1cc(*)c(C(=O)O)c(N)c1","*CC(*)c1ccccc1COCc1ccccc1","*Nc1ccc(CC)cc1NC(=O)c1cc(C(F)(F)F)c(C(*)=O)cc1C(F)(F)F","*OCC(C=C)NC(=O)C(C)(CC)OC(*)=O","*/C=C/CCC*","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,304 | 1 | |||||||||||
50352 | 3 | 4478.855650063977 | 4478.855650063978 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2224_1294_686_528_1039_1292_159_1470_Hterm/ | ["521","521","521","521","521","521","521","521","521","521"] | 10 | 0 | 1.0 | *C(F)(F)C(F)(F)C1(F)C(*)(F)OC(F)(F)C1(F)F,CCCC(CO[*])COC(=O)[*],[*]c1cc([*])c2cc[nH]c2c1,[*]c1ccc2c(c1)C(C)(C)c1cc([*])ccc1-2,[*]c1c(N)c(C)cc([*])c1F,O=C(CCO[*])CCOC(=O)[*],*OC(CC(F)(F)F)(OC(=O)CCC(*)=O)C(F)(F)F,CCC(COC(=O)[*])NCCCCCCO[*] | H | 2614.489957717829 | 16.066826509499993 | 1.29838681175 | 1.2143443097597357 | *C(F)(F)C(F)(F)C1(F)C(*)(F)OC(F)(F)C1(F)F | CCCC(CO[*])COC(=O)[*] | [*]c1cc([*])c2cc[nH]c2c1 | [*]c1ccc2c(c1)C(C)(C)c1cc([*])ccc1-2 | [*]c1c(N)c(C)cc([*])c1F | O=C(CCO[*])CCOC(=O)[*] | *OC(CC(F)(F)F)(OC(=O)CCC(*)=O)C(F)(F)F | CCC(COC(=O)[*])NCCCCCCO[*] | CCCC(CO[*])COC(=O)[*] | *OCC(CCC)COC(*)=O | [*]c1cc([*])c2cc[nH]c2c1 | *c1cc(*)c2cc[nH]c2c1 | [*]c1ccc2c(c1)C(C)(C)c1cc([*])ccc1-2 | *c1ccc2c(c1)C(C)(C)c1cc(*)ccc1-2 | [*]c1c(N)c(C)cc([*])c1F | *c1cc(C)c(N)c(*)c1F | O=C(CCO[*])CCOC(=O)[*] | *OCCC(=O)CCOC(*)=O | *OC(CC(F)(F)F)(OC(=O)CCC(*)=O)C(F)(F)F | *OC(CC(F)(F)F)(OC(=O)CCC(*)=O)C(F)(F)F | CCC(COC(=O)[*])NCCCCCCO[*] | *OCCCCCCNC(CC)COC(*)=O | *C(F)(F)C(F)(F)C1(F)C(*)(F)OC(F)(F)C1(F)F | *C(F)(F)C(F)(F)C1(F)C(*)(F)OC(F)(F)C1(F)F | ["*C(F)(F)C(F)(F)C1(F)C(*)(F)OC(F)(F)C1(F)F","*OCC(CCC)COC(*)=O","*c1cc(*)c2cc[nH]c2c1","*c1ccc2c(c1)C(C)(C)c1cc(*)ccc1-2","*c1cc(C)c(N)c(*)c1F","*OCCC(=O)CCOC(*)=O","*OC(CC(F)(F)F)(OC(=O)CCC(*)=O)C(F)(F)F","*OCCCCCCNC(CC)COC(*)=O","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,353 | 1 | ||||||||
50360 | 3 | 5372.774650063985 | 5372.774650063985 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2225_147_1908_835_1054_933_447_1319_Hterm/ | ["545","545","545","545","545","545","545","545","545","545"] | 10 | 0 | 1.0 | *Oc1ccc2c(c1)nc1n2C(=O)c2ccc(-c3ccc4c(c3)C(=O)n3c-4nc4ccc(*)cc43)cc2-1,*OC(C)CN(O)CC(C)OC(=O)c1cc(F)ccc1C(*)=O,*CC(*)C(=O)OCC(F)(F)F,[*]c1ccc([*])c(Cl)c1Cl,[*]c1cncc([*])c1N,[*]c1cccc([*])c1F,*OC(F)(C(*)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,CC(C)CCC(COC(=O)[*])N[*] | H | 2323.0836899711776 | 14.689236425000008 | 1.38866538 | 1.9152673650393608 | *Oc1ccc2c(c1)nc1n2C(=O)c2ccc(-c3ccc4c(c3)C(=O)n3c-4nc4ccc(*)cc43)cc2-1 | *OC(C)CN(O)CC(C)OC(=O)c1cc(F)ccc1C(*)=O | *CC(*)C(=O)OCC(F)(F)F | [*]c1ccc([*])c(Cl)c1Cl | [*]c1cncc([*])c1N | [*]c1cccc([*])c1F | *OC(F)(C(*)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CC(C)CCC(COC(=O)[*])N[*] | *OC(C)CN(O)CC(C)OC(=O)c1cc(F)ccc1C(*)=O | *OC(C)CN(O)CC(C)OC(=O)c1cc(F)ccc1C(*)=O | *CC(*)C(=O)OCC(F)(F)F | *CC(*)C(=O)OCC(F)(F)F | [*]c1ccc([*])c(Cl)c1Cl | *c1ccc(*)c(Cl)c1Cl | [*]c1cncc([*])c1N | *c1cncc(*)c1N | [*]c1cccc([*])c1F | *c1cccc(*)c1F | *OC(F)(C(*)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | *OC(F)(C(*)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CC(C)CCC(COC(=O)[*])N[*] | *NC(CCC(C)C)COC(*)=O | *Oc1ccc2c(c1)nc1n2C(=O)c2ccc(-c3ccc4c(c3)C(=O)n3c-4nc4ccc(*)cc43)cc2-1 | *Oc1ccc2c(c1)nc1n2C(=O)c2ccc(-c3ccc4c(c3)C(=O)n3c-4nc4ccc(*)cc43)cc2-1 | ["*Oc1ccc2c(c1)nc1n2C(=O)c2ccc(-c3ccc4c(c3)C(=O)n3c-4nc4ccc(*)cc43)cc2-1","*OC(C)CN(O)CC(C)OC(=O)c1cc(F)ccc1C(*)=O","*CC(*)C(=O)OCC(F)(F)F","*c1ccc(*)c(Cl)c1Cl","*c1cncc(*)c1N","*c1cccc(*)c1F","*OC(F)(C(*)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","*NC(CCC(C)C)COC(*)=O","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,361 | 1 | ||||||||
50393 | 3 | 3510.2846500639826 | 3510.2846500639826 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2229_1264_401_1917_1078_860_Hterm/ | ["449","449","449","449","449","449","449","449","449","449"] | 10 | 0 | 1.0 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1,CNCCCN(CCN[*])CCNC(=O)[*],*NCCN(CC(*)=O)S(=O)(=O)c1ccc(F)cc1,*CC(*)(C)C(=O)OCC,[*]c1cc(C)c([*])cn1,[*]c1cc(C)cc([*])n1 | H | 2831.6288526145695 | 13.626775585 | 1.2244641506999998 | 1.808894157299404 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1 | CNCCCN(CCN[*])CCNC(=O)[*] | *NCCN(CC(*)=O)S(=O)(=O)c1ccc(F)cc1 | *CC(*)(C)C(=O)OCC | [*]c1cc(C)c([*])cn1 | [*]c1cc(C)cc([*])n1 | CNCCCN(CCN[*])CCNC(=O)[*] | *NCCN(CCCNC)CCNC(*)=O | *NCCN(CC(*)=O)S(=O)(=O)c1ccc(F)cc1 | *NCCN(CC(*)=O)S(=O)(=O)c1ccc(F)cc1 | *CC(*)(C)C(=O)OCC | *CC(*)(C)C(=O)OCC | [*]c1cc(C)c([*])cn1 | *c1cc(C)c(*)cn1 | [*]c1cc(C)cc([*])n1 | *c1cc(C)cc(*)n1 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1 | ["*c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1","*NCCN(CCCNC)CCNC(*)=O","*NCCN(CC(*)=O)S(=O)(=O)c1ccc(F)cc1","*CC(*)(C)C(=O)OCC","*c1cc(C)c(*)cn1","*c1cc(C)cc(*)n1","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,394 | 1 | ||||||||||||||
50395 | 3 | 4812.377650063982 | 4812.377650063984 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2229_1435_512_392_2208_1950_2149_Hterm/ | ["539","539","539","539","539","539","539","539","539","539"] | 10 | 0 | 1.0 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1,C=CC(OC(=O)[*])C(=O)N(C)CCCO[*],*c1c(F)cc(F)c(C(F)(F)F)c1*,*OC(SCC(*)=O)C(F)(F)F,*CC(*)(C)C(=O)OCc1cc(Cl)cc(Cl)c1,*CC(*)C(=O)Oc1ccc(C(=O)OCCCC)cc1,*CCCCCCOC(=O)O* | H | 2520.293684131779 | 16.669245935 | 1.29169163475 | 1.8710516871171308 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1 | C=CC(OC(=O)[*])C(=O)N(C)CCCO[*] | *c1c(F)cc(F)c(C(F)(F)F)c1* | *OC(SCC(*)=O)C(F)(F)F | *CC(*)(C)C(=O)OCc1cc(Cl)cc(Cl)c1 | *CC(*)C(=O)Oc1ccc(C(=O)OCCCC)cc1 | *CCCCCCOC(=O)O* | C=CC(OC(=O)[*])C(=O)N(C)CCCO[*] | *OCCCN(C)C(=O)C(C=C)OC(*)=O | *c1c(F)cc(F)c(C(F)(F)F)c1* | *c1c(F)cc(F)c(C(F)(F)F)c1* | *OC(SCC(*)=O)C(F)(F)F | *OC(SCC(*)=O)C(F)(F)F | *CC(*)(C)C(=O)OCc1cc(Cl)cc(Cl)c1 | *CC(*)(C)C(=O)OCc1cc(Cl)cc(Cl)c1 | *CC(*)C(=O)Oc1ccc(C(=O)OCCCC)cc1 | *CC(*)C(=O)Oc1ccc(C(=O)OCCCC)cc1 | *CCCCCCOC(=O)O* | *CCCCCCOC(=O)O* | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1 | ["*c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1","*OCCCN(C)C(=O)C(C=C)OC(*)=O","*c1c(F)cc(F)c(C(F)(F)F)c1*","*OC(SCC(*)=O)C(F)(F)F","*CC(*)(C)C(=O)OCc1cc(Cl)cc(Cl)c1","*CC(*)C(=O)Oc1ccc(C(=O)OCCCC)cc1","*CCCCCCOC(=O)O*","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,396 | 1 | |||||||||||
50401 | 3 | 4277.177650063975 | 4277.177650063976 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2229_647_1102_1601_1075_415_1416_Hterm/ | ["512","512","512","512","512","512","512","512","512","512"] | 10 | 0 | 1.0 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1,[*]c1cc(Cl)c(F)c([*])c1N,[*]c1cnc2[nH]cc([*])c2c1,*CC(*)c1ccccc1COCCc1ccccc1,[*]c1[nH]nc2cnc([*])cc12,*CC(C)(CCS(=O)(=O)F)CO*,C=CC(CO[*])NC(=O)C(C)(CC)OC(=O)[*] | H | 2670.9221231206398 | 14.695558599999995 | 1.2540299443 | 1.8358394286429258 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1 | [*]c1cc(Cl)c(F)c([*])c1N | [*]c1cnc2[nH]cc([*])c2c1 | *CC(*)c1ccccc1COCCc1ccccc1 | [*]c1[nH]nc2cnc([*])cc12 | *CC(C)(CCS(=O)(=O)F)CO* | C=CC(CO[*])NC(=O)C(C)(CC)OC(=O)[*] | [*]c1cc(Cl)c(F)c([*])c1N | *c1cc(Cl)c(F)c(*)c1N | [*]c1cnc2[nH]cc([*])c2c1 | *c1cnc2[nH]cc(*)c2c1 | *CC(*)c1ccccc1COCCc1ccccc1 | *CC(*)c1ccccc1COCCc1ccccc1 | [*]c1[nH]nc2cnc([*])cc12 | *c1cc2c(*)[nH]nc2cn1 | *CC(C)(CCS(=O)(=O)F)CO* | *CC(C)(CCS(=O)(=O)F)CO* | C=CC(CO[*])NC(=O)C(C)(CC)OC(=O)[*] | *OCC(C=C)NC(=O)C(C)(CC)OC(*)=O | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1 | ["*c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1","*c1cc(Cl)c(F)c(*)c1N","*c1cnc2[nH]cc(*)c2c1","*CC(*)c1ccccc1COCCc1ccccc1","*c1cc2c(*)[nH]nc2cn1","*CC(C)(CCS(=O)(=O)F)CO*","*OCC(C=C)NC(=O)C(C)(CC)OC(*)=O","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,402 | 1 | |||||||||||
50418 | 3 | 5054.465650063984 | 5054.465650063984 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2230_562_983_23_199_802_871_Hterm/ | ["551","551","551","551","551","551","551","551","551","551"] | 10 | 0 | 1.0 | *Cc1ccc2[nH]c(-c3ccc4sc5ccc(-c6nc7cc(*)ccc7[nH]6)cc5c4c3)nc2c1,[*]c1ccc(C(=O)c2ccc([*])cc2)cc1,[*]c1ccc([*])c(NC(C)=O)c1,*Nc1ccc(Cl)c(F)c1NC(=O)CC(S)C(*)=O,*Nc1c(C(F)(F)F)ccc(C(F)(F)F)c1NC(=O)Nc1ccc(C)c(NC(*)=O)c1,[*]c1cnc(N)c([*])c1OC,[*]c1ccc([*])c2cnccc12 | H | 2500.151915604606 | 16.10217072999999 | 1.29720407695 | 1.8935641544768278 | *Cc1ccc2[nH]c(-c3ccc4sc5ccc(-c6nc7cc(*)ccc7[nH]6)cc5c4c3)nc2c1 | [*]c1ccc(C(=O)c2ccc([*])cc2)cc1 | [*]c1ccc([*])c(NC(C)=O)c1 | *Nc1ccc(Cl)c(F)c1NC(=O)CC(S)C(*)=O | *Nc1c(C(F)(F)F)ccc(C(F)(F)F)c1NC(=O)Nc1ccc(C)c(NC(*)=O)c1 | [*]c1cnc(N)c([*])c1OC | [*]c1ccc([*])c2cnccc12 | [*]c1ccc(C(=O)c2ccc([*])cc2)cc1 | *c1ccc(C(=O)c2ccc(*)cc2)cc1 | [*]c1ccc([*])c(NC(C)=O)c1 | *c1ccc(*)c(NC(C)=O)c1 | *Nc1ccc(Cl)c(F)c1NC(=O)CC(S)C(*)=O | *Nc1ccc(Cl)c(F)c1NC(=O)CC(S)C(*)=O | *Nc1c(C(F)(F)F)ccc(C(F)(F)F)c1NC(=O)Nc1ccc(C)c(NC(*)=O)c1 | *Nc1c(C(F)(F)F)ccc(C(F)(F)F)c1NC(=O)Nc1ccc(C)c(NC(*)=O)c1 | [*]c1cnc(N)c([*])c1OC | *c1cnc(N)c(*)c1OC | [*]c1ccc([*])c2cnccc12 | *c1ccc(*)c2cnccc12 | *Cc1ccc2[nH]c(-c3ccc4sc5ccc(-c6nc7cc(*)ccc7[nH]6)cc5c4c3)nc2c1 | *Cc1ccc2[nH]c(-c3ccc4sc5ccc(-c6nc7cc(*)ccc7[nH]6)cc5c4c3)nc2c1 | ["*Cc1ccc2[nH]c(-c3ccc4sc5ccc(-c6nc7cc(*)ccc7[nH]6)cc5c4c3)nc2c1","*c1ccc(C(=O)c2ccc(*)cc2)cc1","*c1ccc(*)c(NC(C)=O)c1","*Nc1ccc(Cl)c(F)c1NC(=O)CC(S)C(*)=O","*Nc1c(C(F)(F)F)ccc(C(F)(F)F)c1NC(=O)Nc1ccc(C)c(NC(*)=O)c1","*c1cnc(N)c(*)c1OC","*c1ccc(*)c2cnccc12","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,419 | 1 | |||||||||||
50466 | 3 | 5082.377650063987 | 5082.377650063986 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2237_717_20_2267_1562_759_1185_413_Hterm/ | ["533","533","533","533","533","533","533","533","533","533"] | 10 | 0 | 1.0 | *c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1,[*]c1cc([*])c2c(c1)NC(=O)C2=O,*Nc1cc(F)cc(NC(=O)C2CCCC(C(*)=O)N2)c1Br,*Cc1cc(*)c(O)cc1C,*C=CCCCCCCCC*,[*]c1ccnc([*])c1C,[*]c1csc2c([*])csc12,*NN=C(CC(*)=O)C(F)(F)C(F)(F)F | H | 2407.3798738344562 | 16.169665610000003 | 1.3715904775 | 1.5579873849603016 | *c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1 | [*]c1cc([*])c2c(c1)NC(=O)C2=O | *Nc1cc(F)cc(NC(=O)C2CCCC(C(*)=O)N2)c1Br | *Cc1cc(*)c(O)cc1C | *C=CCCCCCCCC* | [*]c1ccnc([*])c1C | [*]c1csc2c([*])csc12 | *NN=C(CC(*)=O)C(F)(F)C(F)(F)F | [*]c1cc([*])c2c(c1)NC(=O)C2=O | *c1cc(*)c2c(c1)NC(=O)C2=O | *Nc1cc(F)cc(NC(=O)C2CCCC(C(*)=O)N2)c1Br | *Nc1cc(F)cc(NC(=O)C2CCCC(C(*)=O)N2)c1Br | *Cc1cc(*)c(O)cc1C | *Cc1cc(*)c(O)cc1C | *C=CCCCCCCCC* | *C=CCCCCCCCC* | [*]c1ccnc([*])c1C | *c1ccnc(*)c1C | [*]c1csc2c([*])csc12 | *c1csc2c(*)csc12 | *NN=C(CC(*)=O)C(F)(F)C(F)(F)F | *NN=C(CC(*)=O)C(F)(F)C(F)(F)F | *c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1 | *c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1 | ["*c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1","*c1cc(*)c2c(c1)NC(=O)C2=O","*Nc1cc(F)cc(NC(=O)C2CCCC(C(*)=O)N2)c1Br","*Cc1cc(*)c(O)cc1C","*C=CCCCCCCCC*","*c1ccnc(*)c1C","*c1csc2c(*)csc12","*NN=C(CC(*)=O)C(F)(F)C(F)(F)F","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,467 | 1 | ||||||||
50470 | 3 | 4524.047650063976 | 4524.047650063976 | 1000 | alternating | 0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2238_1748_1006_1828_1202_1732_1091_1773_324_Hterm/ | ["512","512","512","512","512","512","512","512","512","512"] | 10 | 0 | 1.0 | *C(=O)Nc1ccc(Oc2ccc(N3C(=O)c4ccc(*)cc4C3=O)cc2)cc1,*CC(*)(C)C(C)=O,[*]c1cc([*])cc2c1NC(=O)CC2,*CC(*)OC(=O)c1ccc(OC(=O)CCC)cc1,[*]c1ccc([*])c(F)c1F,*CC(*)c1ccc(C)nc1,[*]c1ccc([*])cc1,*CC(*)OC(=O)C(F)(F)F,*CC(*)C(=O)OC(F)(C(F)(F)F)C(F)(F)F | H | 2619.455142348085 | 15.152987965000008 | 1.2642412629 | 1.6775788953618858 | *C(=O)Nc1ccc(Oc2ccc(N3C(=O)c4ccc(*)cc4C3=O)cc2)cc1 | *CC(*)(C)C(C)=O | [*]c1cc([*])cc2c1NC(=O)CC2 | *CC(*)OC(=O)c1ccc(OC(=O)CCC)cc1 | [*]c1ccc([*])c(F)c1F | *CC(*)c1ccc(C)nc1 | [*]c1ccc([*])cc1 | *CC(*)OC(=O)C(F)(F)F | *CC(*)C(=O)OC(F)(C(F)(F)F)C(F)(F)F | *CC(*)(C)C(C)=O | *CC(*)(C)C(C)=O | [*]c1cc([*])cc2c1NC(=O)CC2 | *c1cc(*)c2c(c1)CCC(=O)N2 | *CC(*)OC(=O)c1ccc(OC(=O)CCC)cc1 | *CC(*)OC(=O)c1ccc(OC(=O)CCC)cc1 | [*]c1ccc([*])c(F)c1F | *c1ccc(*)c(F)c1F | *CC(*)c1ccc(C)nc1 | *CC(*)c1ccc(C)nc1 | [*]c1ccc([*])cc1 | *c1ccc(*)cc1 | *CC(*)OC(=O)C(F)(F)F | *CC(*)OC(=O)C(F)(F)F | *CC(*)C(=O)OC(F)(C(F)(F)F)C(F)(F)F | *CC(*)C(=O)OC(F)(C(F)(F)F)C(F)(F)F | *C(=O)Nc1ccc(Oc2ccc(N3C(=O)c4ccc(*)cc4C3=O)cc2)cc1 | *C(=O)Nc1ccc(Oc2ccc(N3C(=O)c4ccc(*)cc4C3=O)cc2)cc1 | ["*C(=O)Nc1ccc(Oc2ccc(N3C(=O)c4ccc(*)cc4C3=O)cc2)cc1","*CC(*)(C)C(C)=O","*c1cc(*)c2c(c1)CCC(=O)N2","*CC(*)OC(=O)c1ccc(OC(=O)CCC)cc1","*c1ccc(*)c(F)c1F","*CC(*)c1ccc(C)nc1","*c1ccc(*)cc1","*CC(*)OC(=O)C(F)(F)F","*CC(*)C(=O)OC(F)(C(F)(F)F)C(F)(F)F",""] | valid | 18 | polybench26_md | polybench26_md/polybench26_components.csv | 50,471 | 1 | |||||
50478 | 3 | 4668.185650063986 | 4668.185650063987 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2239_1690_796_316_1180_272_1788_847_Hterm/ | ["491","491","491","491","491","491","491","491","491","491"] | 10 | 0 | 1.0 | *c1ccc(S(=O)(=O)c2ccc(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)cc2)cc1,*CC(*)c1c(Cl)cccc1Cl,[*]c1cc([*])cc(F)c1C(=O)O,*CC(*)CSc1ccc(F)cc1,[*]c1cc(C#N)cc([*])c1O,*Oc1c(C(=O)Oc2c(C(*)=O)ccnc2F)ccnc1F,*CC(*)Cc1cccc(C)c1,[*]c1ccc(C(C)=O)c([*])c1 | H | 2343.0787139695044 | 14.411118489999998 | 1.29200532645 | 1.6227016174803714 | *c1ccc(S(=O)(=O)c2ccc(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)cc2)cc1 | *CC(*)c1c(Cl)cccc1Cl | [*]c1cc([*])cc(F)c1C(=O)O | *CC(*)CSc1ccc(F)cc1 | [*]c1cc(C#N)cc([*])c1O | *Oc1c(C(=O)Oc2c(C(*)=O)ccnc2F)ccnc1F | *CC(*)Cc1cccc(C)c1 | [*]c1ccc(C(C)=O)c([*])c1 | *CC(*)c1c(Cl)cccc1Cl | *CC(*)c1c(Cl)cccc1Cl | [*]c1cc([*])cc(F)c1C(=O)O | *c1cc(*)c(C(=O)O)c(F)c1 | *CC(*)CSc1ccc(F)cc1 | *CC(*)CSc1ccc(F)cc1 | [*]c1cc(C#N)cc([*])c1O | *c1cc(C#N)cc(*)c1O | *Oc1c(C(=O)Oc2c(C(*)=O)ccnc2F)ccnc1F | *Oc1c(C(=O)Oc2c(C(*)=O)ccnc2F)ccnc1F | *CC(*)Cc1cccc(C)c1 | *CC(*)Cc1cccc(C)c1 | [*]c1ccc(C(C)=O)c([*])c1 | *c1ccc(C(C)=O)c(*)c1 | *c1ccc(S(=O)(=O)c2ccc(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)cc2)cc1 | *c1ccc(S(=O)(=O)c2ccc(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)cc2)cc1 | ["*c1ccc(S(=O)(=O)c2ccc(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)cc2)cc1","*CC(*)c1c(Cl)cccc1Cl","*c1cc(*)c(C(=O)O)c(F)c1","*CC(*)CSc1ccc(F)cc1","*c1cc(C#N)cc(*)c1O","*Oc1c(C(=O)Oc2c(C(*)=O)ccnc2F)ccnc1F","*CC(*)Cc1cccc(C)c1","*c1ccc(C(C)=O)c(*)c1","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,479 | 1 | ||||||||
50486 | 3 | 4502.111650063978 | 4502.111650063979 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_223_1811_970_27_1770_2182_303_Hterm/ | ["557","557","557","557","557","557","557","557","557","557"] | 10 | 0 | 1.0 | *Oc1c(F)cc(C=O)cc1OC(=O)Nc1ccc(Oc2ccc(NC(*)=O)cc2)cc1,*CC(*)OCCC,[*]c1cc([*])c2c(n1)CCCN2,*Nc1cc(F)c(S(=O)(=O)NC(=O)CN=Cc2ccc(C=NCC(*)=O)cc2)c(F)c1,*CC(*)(C)OC,*C1C2CC(C)C(C2)C1*,*C(CCl)C(*)COc1cc(C(=O)OCC)ccc1F | H | 2784.574101879409 | 15.137640305000014 | 1.24719600895 | *Oc1c(F)cc(C=O)cc1OC(=O)Nc1ccc(Oc2ccc(NC(*)=O)cc2)cc1 | *CC(*)OCCC | [*]c1cc([*])c2c(n1)CCCN2 | *Nc1cc(F)c(S(=O)(=O)NC(=O)CN=Cc2ccc(C=NCC(*)=O)cc2)c(F)c1 | *CC(*)(C)OC | *C1C2CC(C)C(C2)C1* | *C(CCl)C(*)COc1cc(C(=O)OCC)ccc1F | *CC(*)OCCC | *CC(*)OCCC | [*]c1cc([*])c2c(n1)CCCN2 | *c1cc(*)c2c(n1)CCCN2 | *Nc1cc(F)c(S(=O)(=O)NC(=O)CN=Cc2ccc(C=NCC(*)=O)cc2)c(F)c1 | *Nc1cc(F)c(S(=O)(=O)NC(=O)CN=Cc2ccc(C=NCC(*)=O)cc2)c(F)c1 | *CC(*)(C)OC | *CC(*)(C)OC | *C1C2CC(C)C(C2)C1* | *C1C2CC(C)C(C2)C1* | *C(CCl)C(*)COc1cc(C(=O)OCC)ccc1F | *C(CCl)C(*)COc1cc(C(=O)OCC)ccc1F | *Oc1c(F)cc(C=O)cc1OC(=O)Nc1ccc(Oc2ccc(NC(*)=O)cc2)cc1 | *Oc1c(F)cc(C=O)cc1OC(=O)Nc1ccc(Oc2ccc(NC(*)=O)cc2)cc1 | ["*Oc1c(F)cc(C=O)cc1OC(=O)Nc1ccc(Oc2ccc(NC(*)=O)cc2)cc1","*CC(*)OCCC","*c1cc(*)c2c(n1)CCCN2","*Nc1cc(F)c(S(=O)(=O)NC(=O)CN=Cc2ccc(C=NCC(*)=O)cc2)c(F)c1","*CC(*)(C)OC","*C1C2CC(C)C(C2)C1*","*C(CCl)C(*)COc1cc(C(=O)OCC)ccc1F","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,487 | 1 | ||||||||||||
50508 | 3 | 4519.043650063979 | 4519.043650063979 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2241_2217_1324_1622_1722_2038_Hterm/ | ["554","554","554","554","554","554","554","554","554","554"] | 10 | 0 | 1.0 | *C(=O)Nc1ccc(NC(=O)c2ccc(N3C(=O)c4ccc(*)cc4C3=O)cc2)cc1,*Oc1ccc2[nH]c(-c3ccc4sc5ccc(-c6nc7cc(*)ccc7[nH]6)cc5c4c3)nc2c1,C=CCCNC(CO[*])COC(=O)[*],*CC(*)c1cccc(CC)c1,*CC(*)c1ccc(C(C)=O)cc1,*CCOC(=O)c1cccc2c(C(=O)O*)cccc12 | H | 2737.3563547080194 | 19.203272675 | 1.23345354385 | 1.6796611388258325 | *C(=O)Nc1ccc(NC(=O)c2ccc(N3C(=O)c4ccc(*)cc4C3=O)cc2)cc1 | *Oc1ccc2[nH]c(-c3ccc4sc5ccc(-c6nc7cc(*)ccc7[nH]6)cc5c4c3)nc2c1 | C=CCCNC(CO[*])COC(=O)[*] | *CC(*)c1cccc(CC)c1 | *CC(*)c1ccc(C(C)=O)cc1 | *CCOC(=O)c1cccc2c(C(=O)O*)cccc12 | *Oc1ccc2[nH]c(-c3ccc4sc5ccc(-c6nc7cc(*)ccc7[nH]6)cc5c4c3)nc2c1 | *Oc1ccc2[nH]c(-c3ccc4sc5ccc(-c6nc7cc(*)ccc7[nH]6)cc5c4c3)nc2c1 | C=CCCNC(CO[*])COC(=O)[*] | *OCC(COC(*)=O)NCCC=C | *CC(*)c1cccc(CC)c1 | *CC(*)c1cccc(CC)c1 | *CC(*)c1ccc(C(C)=O)cc1 | *CC(*)c1ccc(C(C)=O)cc1 | *CCOC(=O)c1cccc2c(C(=O)O*)cccc12 | *CCOC(=O)c1cccc2c(C(=O)O*)cccc12 | *C(=O)Nc1ccc(NC(=O)c2ccc(N3C(=O)c4ccc(*)cc4C3=O)cc2)cc1 | *C(=O)Nc1ccc(NC(=O)c2ccc(N3C(=O)c4ccc(*)cc4C3=O)cc2)cc1 | ["*C(=O)Nc1ccc(NC(=O)c2ccc(N3C(=O)c4ccc(*)cc4C3=O)cc2)cc1","*Oc1ccc2[nH]c(-c3ccc4sc5ccc(-c6nc7cc(*)ccc7[nH]6)cc5c4c3)nc2c1","*OCC(COC(*)=O)NCCC=C","*CC(*)c1cccc(CC)c1","*CC(*)c1ccc(C(C)=O)cc1","*CCOC(=O)c1cccc2c(C(=O)O*)cccc12","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,509 | 1 | ||||||||||||||
50557 | 3 | 4131.359650063968 | 4131.359650063967 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2247_2029_152_1404_1903_1813_571_Hterm/ | ["545","545","545","545","545","545","545","545","545","545"] | 10 | 0 | 1.0 | */C=C/C1CC(*)C2C(=O)N(CCCCCC)C(=O)C12,*CCOC(=O)c1ccc(C(=O)O*)cc1,*Oc1cc(OC(=O)OCCOC(*)=O)cc(OC)c1F,CCC(CO[*])C(=O)NC(C#N)COC(=O)[*],*CC(*)C(=O)OCCCCCCC,*CC(*)C(=O)c1ccccc1,[*]c1nc(C(=O)OC)cc([*])c1N | H | 2867.875332291738 | 13.857875306500006 | 1.19143846635 | 1.573976962801748 | */C=C/C1CC(*)C2C(=O)N(CCCCCC)C(=O)C12 | *CCOC(=O)c1ccc(C(=O)O*)cc1 | *Oc1cc(OC(=O)OCCOC(*)=O)cc(OC)c1F | CCC(CO[*])C(=O)NC(C#N)COC(=O)[*] | *CC(*)C(=O)OCCCCCCC | *CC(*)C(=O)c1ccccc1 | [*]c1nc(C(=O)OC)cc([*])c1N | *CCOC(=O)c1ccc(C(=O)O*)cc1 | *CCOC(=O)c1ccc(C(=O)O*)cc1 | *Oc1cc(OC(=O)OCCOC(*)=O)cc(OC)c1F | *Oc1cc(OC(=O)OCCOC(*)=O)cc(OC)c1F | CCC(CO[*])C(=O)NC(C#N)COC(=O)[*] | *OCC(CC)C(=O)NC(C#N)COC(*)=O | *CC(*)C(=O)OCCCCCCC | *CC(*)C(=O)OCCCCCCC | *CC(*)C(=O)c1ccccc1 | *CC(*)C(=O)c1ccccc1 | [*]c1nc(C(=O)OC)cc([*])c1N | *c1cc(C(=O)OC)nc(*)c1N | */C=C/C1CC(*)C2C(=O)N(CCCCCC)C(=O)C12 | */C=C/C1CC(*)C2C(=O)N(CCCCCC)C(=O)C12 | ["*/C=C/C1CC(*)C2C(=O)N(CCCCCC)C(=O)C12","*CCOC(=O)c1ccc(C(=O)O*)cc1","*Oc1cc(OC(=O)OCCOC(*)=O)cc(OC)c1F","*OCC(CC)C(=O)NC(C#N)COC(*)=O","*CC(*)C(=O)OCCCCCCC","*CC(*)C(=O)c1ccccc1","*c1cc(C(=O)OC)nc(*)c1N","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,558 | 1 | |||||||||||
50566 | 3 | 4061.423650063976 | 4061.423650063977 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2249_1937_2026_1705_1192_364_575_Hterm/ | ["476","476","476","476","476","476","476","476","476","476"] | 10 | 0 | 1.0 | *c1ccc(Oc2ccc(N3C(=O)C4CCC5C(=O)N(*)C(=O)C5C4C3=O)cc2)cc1,*CC(*)C(=O)OC1CCCCC1,*CCCCOC(=O)CCC(=O)O*,*CC(*)c1cc(Br)ccc1OCCC,[*]c1cc([*])c(Cl)nc1C,*C=C(*)c1ncccc1F,[*]c1cc([*])c(Cl)c(C#N)c1N | H | 2607.66785359959 | 14.33593209500001 | 1.2483952273 | 1.580783421303814 | *c1ccc(Oc2ccc(N3C(=O)C4CCC5C(=O)N(*)C(=O)C5C4C3=O)cc2)cc1 | *CC(*)C(=O)OC1CCCCC1 | *CCCCOC(=O)CCC(=O)O* | *CC(*)c1cc(Br)ccc1OCCC | [*]c1cc([*])c(Cl)nc1C | *C=C(*)c1ncccc1F | [*]c1cc([*])c(Cl)c(C#N)c1N | *CC(*)C(=O)OC1CCCCC1 | *CC(*)C(=O)OC1CCCCC1 | *CCCCOC(=O)CCC(=O)O* | *CCCCOC(=O)CCC(=O)O* | *CC(*)c1cc(Br)ccc1OCCC | *CC(*)c1cc(Br)ccc1OCCC | [*]c1cc([*])c(Cl)nc1C | *c1cc(*)c(Cl)nc1C | *C=C(*)c1ncccc1F | *C=C(*)c1ncccc1F | [*]c1cc([*])c(Cl)c(C#N)c1N | *c1cc(*)c(Cl)c(C#N)c1N | *c1ccc(Oc2ccc(N3C(=O)C4CCC5C(=O)N(*)C(=O)C5C4C3=O)cc2)cc1 | *c1ccc(Oc2ccc(N3C(=O)C4CCC5C(=O)N(*)C(=O)C5C4C3=O)cc2)cc1 | ["*c1ccc(Oc2ccc(N3C(=O)C4CCC5C(=O)N(*)C(=O)C5C4C3=O)cc2)cc1","*CC(*)C(=O)OC1CCCCC1","*CCCCOC(=O)CCC(=O)O*","*CC(*)c1cc(Br)ccc1OCCC","*c1cc(*)c(Cl)nc1C","*C=C(*)c1ncccc1F","*c1cc(*)c(Cl)c(C#N)c1N","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,567 | 1 | |||||||||||
50571 | 3 | 4731.476650063989 | 4731.476650063989 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_224_1176_974_174_2132_1162_Hterm/ | ["524","524","524","524","524","524","524","524","524","524"] | 10 | 0 | 1.0 | *Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1,[*]c1cc([*])cc(C(=O)O)c1,[*]c1cc([*])c2c(=O)[nH][nH]c2c1,*Nc1c(F)ccc(C)c1NC(=O)Nc1ccc(Oc2ccc(NC(*)=O)cc2)cc1,*c1cccc2c(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cccc12,[*]c1cc(N)cc([*])c1F | H | 2526.7353151715647 | 18.664972485000003 | 1.30214538855 | 1.7063850724707479 | *Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1 | [*]c1cc([*])cc(C(=O)O)c1 | [*]c1cc([*])c2c(=O)[nH][nH]c2c1 | *Nc1c(F)ccc(C)c1NC(=O)Nc1ccc(Oc2ccc(NC(*)=O)cc2)cc1 | *c1cccc2c(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cccc12 | [*]c1cc(N)cc([*])c1F | [*]c1cc([*])cc(C(=O)O)c1 | *c1cc(*)cc(C(=O)O)c1 | [*]c1cc([*])c2c(=O)[nH][nH]c2c1 | *c1cc(*)c2c(=O)[nH][nH]c2c1 | *Nc1c(F)ccc(C)c1NC(=O)Nc1ccc(Oc2ccc(NC(*)=O)cc2)cc1 | *Nc1c(F)ccc(C)c1NC(=O)Nc1ccc(Oc2ccc(NC(*)=O)cc2)cc1 | *c1cccc2c(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cccc12 | *c1cccc2c(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cccc12 | [*]c1cc(N)cc([*])c1F | *c1cc(N)cc(*)c1F | *Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1 | *Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1 | ["*Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1","*c1cc(*)cc(C(=O)O)c1","*c1cc(*)c2c(=O)[nH][nH]c2c1","*Nc1c(F)ccc(C)c1NC(=O)Nc1ccc(Oc2ccc(NC(*)=O)cc2)cc1","*c1cccc2c(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cccc12","*c1cc(N)cc(*)c1F","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,572 | 1 | ||||||||||||||
50576 | 3 | 4386.77965006398 | 4386.779650063979 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_224_2067_2340_1327_1995_747_1209_1721_Hterm/ | ["542","542","542","542","542","542","542","542","542","542"] | 10 | 0 | 1.0 | *Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1,*CCCCCCCCC(=O)N*,*OC(=O)c1cccc(C(=O)Oc2cccc(*)c2)c1,COC(=O)N(CO[*])COC(=O)[*],*CC(*)C=C,[*]c1ccc2c(c1)Cc1cc([*])ccc1-2,[*]c1cc([*])sc1C(=O)O,*CC(*)c1cccc2ccccc12 | H | 2741.112330228011 | 16.58778708 | 1.2080517414 | 1.641807018619993 | *Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1 | *CCCCCCCCC(=O)N* | *OC(=O)c1cccc(C(=O)Oc2cccc(*)c2)c1 | COC(=O)N(CO[*])COC(=O)[*] | *CC(*)C=C | [*]c1ccc2c(c1)Cc1cc([*])ccc1-2 | [*]c1cc([*])sc1C(=O)O | *CC(*)c1cccc2ccccc12 | *CCCCCCCCC(=O)N* | *CCCCCCCCC(=O)N* | *OC(=O)c1cccc(C(=O)Oc2cccc(*)c2)c1 | *OC(=O)c1cccc(C(=O)Oc2cccc(*)c2)c1 | COC(=O)N(CO[*])COC(=O)[*] | *OCN(COC(*)=O)C(=O)OC | *CC(*)C=C | *CC(*)C=C | [*]c1ccc2c(c1)Cc1cc([*])ccc1-2 | *c1ccc2c(c1)Cc1cc(*)ccc1-2 | [*]c1cc([*])sc1C(=O)O | *c1cc(*)c(C(=O)O)s1 | *CC(*)c1cccc2ccccc12 | *CC(*)c1cccc2ccccc12 | *Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1 | *Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1 | ["*Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1","*CCCCCCCCC(=O)N*","*OC(=O)c1cccc(C(=O)Oc2cccc(*)c2)c1","*OCN(COC(*)=O)C(=O)OC","*CC(*)C=C","*c1ccc2c(c1)Cc1cc(*)ccc1-2","*c1cc(*)c(C(=O)O)s1","*CC(*)c1cccc2ccccc12","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,577 | 1 | ||||||||
50577 | 3 | 3630.0986500639783 | 3630.0986500639783 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_224_2068_967_1285_485_1729_Hterm/ | ["479","479","479","479","479","479","479","479","479","479"] | 10 | 0 | 1.0 | *Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1,*CCCCCCCCCC(=O)N*,[*]c1cc([*])c(NC(C)=O)c(C(C)=O)c1,CCC(CC(C)O[*])OC(=O)[*],*c1cc(F)cc(*)c1-n1cccn1,*CC(*)c1ccc2ccccc2c1 | H | 3004.2192625196735 | 14.42142708 | 1.1712164275499999 | 1.6173999646734343 | *Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1 | *CCCCCCCCCC(=O)N* | [*]c1cc([*])c(NC(C)=O)c(C(C)=O)c1 | CCC(CC(C)O[*])OC(=O)[*] | *c1cc(F)cc(*)c1-n1cccn1 | *CC(*)c1ccc2ccccc2c1 | *CCCCCCCCCC(=O)N* | *CCCCCCCCCC(=O)N* | [*]c1cc([*])c(NC(C)=O)c(C(C)=O)c1 | *c1cc(*)c(NC(C)=O)c(C(C)=O)c1 | CCC(CC(C)O[*])OC(=O)[*] | *OC(C)CC(CC)OC(*)=O | *c1cc(F)cc(*)c1-n1cccn1 | *c1cc(F)cc(*)c1-n1cccn1 | *CC(*)c1ccc2ccccc2c1 | *CC(*)c1ccc2ccccc2c1 | *Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1 | *Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1 | ["*Oc1ccc(N=Nc2ccc(F)cc2)cc1COC(=O)Nc1ccc(NC(*)=O)cc1","*CCCCCCCCCC(=O)N*","*c1cc(*)c(NC(C)=O)c(C(C)=O)c1","*OC(C)CC(CC)OC(*)=O","*c1cc(F)cc(*)c1-n1cccn1","*CC(*)c1ccc2ccccc2c1","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,578 | 1 | ||||||||||||||
50598 | 3 | 5145.4946500639835 | 5145.4946500639835 | 1000 | alternating | 0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2252_414_1157_374_942_853_336_2258_392_Hterm/ | ["524","524","524","524","524","524","524","524","524","524"] | 10 | 0 | 1.0 | *c1cccc(N2C(=O)c3ccc(-c4cccc5c4C(=O)N(*)C5=O)cc3C2=O)c1,*NC(CC(*)=O)C(F)(F)F,[*]c1cccc2nc([*])nn12,*C=C(*)Cc1c(F)c(F)c(F)c(F)c1F,[*]c1cc([*])c(=O)[nH]c1C,[*]c1cc(CCC(=O)O)cc([*])c1O,*CC(*)C(=O)C(F)(F)C(F)(F)C(F)(F)F,*CCCCCCCCCSC(=O)S*,*OC(SCC(*)=O)C(F)(F)F | H | 2388.5227274629588 | 14.614281190000003 | 1.3586879184499998 | 1.7399386091397426 | *c1cccc(N2C(=O)c3ccc(-c4cccc5c4C(=O)N(*)C5=O)cc3C2=O)c1 | *NC(CC(*)=O)C(F)(F)F | [*]c1cccc2nc([*])nn12 | *C=C(*)Cc1c(F)c(F)c(F)c(F)c1F | [*]c1cc([*])c(=O)[nH]c1C | [*]c1cc(CCC(=O)O)cc([*])c1O | *CC(*)C(=O)C(F)(F)C(F)(F)C(F)(F)F | *CCCCCCCCCSC(=O)S* | *OC(SCC(*)=O)C(F)(F)F | *NC(CC(*)=O)C(F)(F)F | *NC(CC(*)=O)C(F)(F)F | [*]c1cccc2nc([*])nn12 | *c1nc2cccc(*)n2n1 | *C=C(*)Cc1c(F)c(F)c(F)c(F)c1F | *C=C(*)Cc1c(F)c(F)c(F)c(F)c1F | [*]c1cc([*])c(=O)[nH]c1C | *c1cc(*)c(=O)[nH]c1C | [*]c1cc(CCC(=O)O)cc([*])c1O | *c1cc(CCC(=O)O)cc(*)c1O | *CC(*)C(=O)C(F)(F)C(F)(F)C(F)(F)F | *CC(*)C(=O)C(F)(F)C(F)(F)C(F)(F)F | *CCCCCCCCCSC(=O)S* | *CCCCCCCCCSC(=O)S* | *OC(SCC(*)=O)C(F)(F)F | *OC(SCC(*)=O)C(F)(F)F | *c1cccc(N2C(=O)c3ccc(-c4cccc5c4C(=O)N(*)C5=O)cc3C2=O)c1 | *c1cccc(N2C(=O)c3ccc(-c4cccc5c4C(=O)N(*)C5=O)cc3C2=O)c1 | ["*c1cccc(N2C(=O)c3ccc(-c4cccc5c4C(=O)N(*)C5=O)cc3C2=O)c1","*NC(CC(*)=O)C(F)(F)F","*c1nc2cccc(*)n2n1","*C=C(*)Cc1c(F)c(F)c(F)c(F)c1F","*c1cc(*)c(=O)[nH]c1C","*c1cc(CCC(=O)O)cc(*)c1O","*CC(*)C(=O)C(F)(F)C(F)(F)C(F)(F)F","*CCCCCCCCCSC(=O)S*","*OC(SCC(*)=O)C(F)(F)F",""] | valid | 18 | polybench26_md | polybench26_md/polybench26_components.csv | 50,599 | 1 | |||||
50617 | 3 | 4015.8746500639672 | 4015.8746500639677 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2255_507_1287_1169_1404_2070_1338_Hterm/ | ["548","548","548","548","548","548","548","548","548","548"] | 10 | 0 | 1.0 | *Oc1ccc(C(C)(C)c2ccc(OC(*)=O)c(CC)c2)cc1CC,*c1cc(C(=O)Cl)c(*)c(F)c1F,CCC(CCCNC(=O)[*])O[*],[*]c1ncc([*])c2ccccc12,CCC(CO[*])C(=O)NC(C#N)COC(=O)[*],*CCCCCCCCCCCC(=O)N*,CC(CO[*])NC(=O)CCOC(=O)[*] | H | 2989.4668054527683 | 16.729367665 | 1.14834244065 | 1.581151883058785 | *Oc1ccc(C(C)(C)c2ccc(OC(*)=O)c(CC)c2)cc1CC | *c1cc(C(=O)Cl)c(*)c(F)c1F | CCC(CCCNC(=O)[*])O[*] | [*]c1ncc([*])c2ccccc12 | CCC(CO[*])C(=O)NC(C#N)COC(=O)[*] | *CCCCCCCCCCCC(=O)N* | CC(CO[*])NC(=O)CCOC(=O)[*] | *c1cc(C(=O)Cl)c(*)c(F)c1F | *c1cc(C(=O)Cl)c(*)c(F)c1F | CCC(CCCNC(=O)[*])O[*] | *OC(CC)CCCNC(*)=O | [*]c1ncc([*])c2ccccc12 | *c1cnc(*)c2ccccc12 | CCC(CO[*])C(=O)NC(C#N)COC(=O)[*] | *OCC(CC)C(=O)NC(C#N)COC(*)=O | *CCCCCCCCCCCC(=O)N* | *CCCCCCCCCCCC(=O)N* | CC(CO[*])NC(=O)CCOC(=O)[*] | *OCC(C)NC(=O)CCOC(*)=O | *Oc1ccc(C(C)(C)c2ccc(OC(*)=O)c(CC)c2)cc1CC | *Oc1ccc(C(C)(C)c2ccc(OC(*)=O)c(CC)c2)cc1CC | ["*Oc1ccc(C(C)(C)c2ccc(OC(*)=O)c(CC)c2)cc1CC","*c1cc(C(=O)Cl)c(*)c(F)c1F","*OC(CC)CCCNC(*)=O","*c1cnc(*)c2ccccc12","*OCC(CC)C(=O)NC(C#N)COC(*)=O","*CCCCCCCCCCCC(=O)N*","*OCC(C)NC(=O)CCOC(*)=O","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,618 | 1 | |||||||||||
50633 | 3 | 4075.205650063973 | 4075.205650063972 | 1000 | alternating | 0.2,0.2,0.2,0.2,0.2 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2258_2152_2346_2229_1664_Hterm/ | ["524","524","524","524","524","524","524","524","524","524"] | 10 | 0 | 1.0 | *CCCCCCCCCSC(=O)S*,*Oc1ccc(C(C)(CCC)c2ccc(OC(*)=O)cc2)cc1,*OC(=O)Oc1ccc(C2(c3ccc(*)cc3)CCCC2)cc1,*c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1,*CC(*)c1ccc(C(=O)OC)cc1 | H | 2911.1509015054644 | 15.5049721 | 1.1547714613 | 1.5782704100281832 | *CCCCCCCCCSC(=O)S* | *Oc1ccc(C(C)(CCC)c2ccc(OC(*)=O)cc2)cc1 | *OC(=O)Oc1ccc(C2(c3ccc(*)cc3)CCCC2)cc1 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1 | *CC(*)c1ccc(C(=O)OC)cc1 | *Oc1ccc(C(C)(CCC)c2ccc(OC(*)=O)cc2)cc1 | *Oc1ccc(C(C)(CCC)c2ccc(OC(*)=O)cc2)cc1 | *OC(=O)Oc1ccc(C2(c3ccc(*)cc3)CCCC2)cc1 | *OC(=O)Oc1ccc(C2(c3ccc(*)cc3)CCCC2)cc1 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1 | *c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1 | *CC(*)c1ccc(C(=O)OC)cc1 | *CC(*)c1ccc(C(=O)OC)cc1 | *CCCCCCCCCSC(=O)S* | *CCCCCCCCCSC(=O)S* | ["*CCCCCCCCCSC(=O)S*","*Oc1ccc(C(C)(CCC)c2ccc(OC(*)=O)cc2)cc1","*OC(=O)Oc1ccc(C2(c3ccc(*)cc3)CCCC2)cc1","*c1ccc2sc3ccc(-c4nc5cc(-c6ccc7[nH]c(*)nc7c6)ccc5[nH]4)cc3c2c1","*CC(*)c1ccc(C(=O)OC)cc1","","","","",""] | valid | 10 | polybench26_md | polybench26_md/polybench26_components.csv | 50,634 | 1 | |||||||||||||||||
50654 | 3 | 4174.00165006397 | 4174.001650063972 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2261_1945_1165_2272_823_2007_Hterm/ | ["533","533","533","533","533","533","533","533","533","533"] | 10 | 0 | 1.0 | *Oc1ccc(C(C)(C)c2ccc(OC(=O)SCCCSC(*)=O)cc2)cc1,*CC(*)C(=O)Oc1ccccc1C(=O)OCC,[*]c1ccc2nc([*])sc2c1,*CC(*)OCCCCCCCC,[*]c1cnc([*])c(C(=O)OC)n1,*CCCCOc1ccc(C(=O)OCCOC(=O)c2ccc(O*)cc2)cc1 | H | 2953.9678968554795 | 16.601464715 | 1.19077630565 | 1.5642744092192322 | *Oc1ccc(C(C)(C)c2ccc(OC(=O)SCCCSC(*)=O)cc2)cc1 | *CC(*)C(=O)Oc1ccccc1C(=O)OCC | [*]c1ccc2nc([*])sc2c1 | *CC(*)OCCCCCCCC | [*]c1cnc([*])c(C(=O)OC)n1 | *CCCCOc1ccc(C(=O)OCCOC(=O)c2ccc(O*)cc2)cc1 | *CC(*)C(=O)Oc1ccccc1C(=O)OCC | *CC(*)C(=O)Oc1ccccc1C(=O)OCC | [*]c1ccc2nc([*])sc2c1 | *c1ccc2nc(*)sc2c1 | *CC(*)OCCCCCCCC | *CC(*)OCCCCCCCC | [*]c1cnc([*])c(C(=O)OC)n1 | *c1cnc(*)c(C(=O)OC)n1 | *CCCCOc1ccc(C(=O)OCCOC(=O)c2ccc(O*)cc2)cc1 | *CCCCOc1ccc(C(=O)OCCOC(=O)c2ccc(O*)cc2)cc1 | *Oc1ccc(C(C)(C)c2ccc(OC(=O)SCCCSC(*)=O)cc2)cc1 | *Oc1ccc(C(C)(C)c2ccc(OC(=O)SCCCSC(*)=O)cc2)cc1 | ["*Oc1ccc(C(C)(C)c2ccc(OC(=O)SCCCSC(*)=O)cc2)cc1","*CC(*)C(=O)Oc1ccccc1C(=O)OCC","*c1ccc2nc(*)sc2c1","*CC(*)OCCCCCCCC","*c1cnc(*)c(C(=O)OC)n1","*CCCCOc1ccc(C(=O)OCCOC(=O)c2ccc(O*)cc2)cc1","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,655 | 1 | ||||||||||||||
50665 | 3 | 3834.416650063974 | 3834.4166500639735 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2262_712_1907_961_1665_1118_1455_776_Hterm/ | ["530","530","530","530","530","530","530","530","530","530"] | 10 | 0 | 1.0 | *C1CCC(*)N1,[*]c1cc([*])cc2c1C(N)CCO2,*CC(*)C(=O)OC1CC2CCC1(C)C2(C)C,[*]c1cc([*])c2c(n1)CCCN2,*CC(*)c1ccc(C(=O)OCC)cc1,[*]c1cc(S(N)(=O)=O)cc([*])c1N,O=C([*])OCCCCCCCCCCCO[*],[*]c1cc([*])c(N)c(Cl)c1Cl | H | 2927.0628812165237 | 14.606951560499994 | 1.1680830586 | 1.607731869195117 | *C1CCC(*)N1 | [*]c1cc([*])cc2c1C(N)CCO2 | *CC(*)C(=O)OC1CC2CCC1(C)C2(C)C | [*]c1cc([*])c2c(n1)CCCN2 | *CC(*)c1ccc(C(=O)OCC)cc1 | [*]c1cc(S(N)(=O)=O)cc([*])c1N | O=C([*])OCCCCCCCCCCCO[*] | [*]c1cc([*])c(N)c(Cl)c1Cl | [*]c1cc([*])cc2c1C(N)CCO2 | *c1cc(*)c2c(c1)OCCC2N | *CC(*)C(=O)OC1CC2CCC1(C)C2(C)C | *CC(*)C(=O)OC1CC2CCC1(C)C2(C)C | [*]c1cc([*])c2c(n1)CCCN2 | *c1cc(*)c2c(n1)CCCN2 | *CC(*)c1ccc(C(=O)OCC)cc1 | *CC(*)c1ccc(C(=O)OCC)cc1 | [*]c1cc(S(N)(=O)=O)cc([*])c1N | *c1cc(S(N)(=O)=O)cc(*)c1N | O=C([*])OCCCCCCCCCCCO[*] | *OCCCCCCCCCCCOC(*)=O | [*]c1cc([*])c(N)c(Cl)c1Cl | *c1cc(*)c(Cl)c(Cl)c1N | *C1CCC(*)N1 | *C1CCC(*)N1 | ["*C1CCC(*)N1","*c1cc(*)c2c(c1)OCCC2N","*CC(*)C(=O)OC1CC2CCC1(C)C2(C)C","*c1cc(*)c2c(n1)CCCN2","*CC(*)c1ccc(C(=O)OCC)cc1","*c1cc(S(N)(=O)=O)cc(*)c1N","*OCCCCCCCCCCCOC(*)=O","*c1cc(*)c(Cl)c(Cl)c1N","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,666 | 1 | ||||||||
50670 | 3 | 3840.4796500639723 | 3840.4796500639713 | 1000 | alternating | 0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2263_1378_956_1023_1504_1013_1566_1978_1275_Hterm/ | ["512","512","512","512","512","512","512","512","512","512"] | 10 | 0 | 1.0 | *Nc1ccc(*)cc1,N=C(NCCNC(=O)[*])C(N)=NCCN[*],[*]c1cc(C(=O)O)cc([*])c1N,[*]c1ccc2c(c1)S(=O)(=O)c1cc([*])ccc1-2,CC(C)OCC(=O)NCC(CO[*])OC(=O)[*],[*]c1nc([*])cc2ccccc12,*/C=C/CCC*,*C(*)C(=O)OCCC,CC(CCN[*])CNC(=O)[*] | H | 2937.6451597396344 | 14.765957905000002 | 1.22780115095 | 1.7230986834827986 | *Nc1ccc(*)cc1 | N=C(NCCNC(=O)[*])C(N)=NCCN[*] | [*]c1cc(C(=O)O)cc([*])c1N | [*]c1ccc2c(c1)S(=O)(=O)c1cc([*])ccc1-2 | CC(C)OCC(=O)NCC(CO[*])OC(=O)[*] | [*]c1nc([*])cc2ccccc12 | */C=C/CCC* | *C(*)C(=O)OCCC | CC(CCN[*])CNC(=O)[*] | N=C(NCCNC(=O)[*])C(N)=NCCN[*] | *NCCN=C(N)C(=N)NCCNC(*)=O | [*]c1cc(C(=O)O)cc([*])c1N | *c1cc(C(=O)O)cc(*)c1N | [*]c1ccc2c(c1)S(=O)(=O)c1cc([*])ccc1-2 | *c1ccc2c(c1)S(=O)(=O)c1cc(*)ccc1-2 | CC(C)OCC(=O)NCC(CO[*])OC(=O)[*] | *OCC(CNC(=O)COC(C)C)OC(*)=O | [*]c1nc([*])cc2ccccc12 | *c1cc2ccccc2c(*)n1 | */C=C/CCC* | */C=C/CCC* | *C(*)C(=O)OCCC | *C(*)C(=O)OCCC | CC(CCN[*])CNC(=O)[*] | *NCCC(C)CNC(*)=O | *Nc1ccc(*)cc1 | *Nc1ccc(*)cc1 | ["*Nc1ccc(*)cc1","*NCCN=C(N)C(=N)NCCNC(*)=O","*c1cc(C(=O)O)cc(*)c1N","*c1ccc2c(c1)S(=O)(=O)c1cc(*)ccc1-2","*OCC(CNC(=O)COC(C)C)OC(*)=O","*c1cc2ccccc2c(*)n1","*/C=C/CCC*","*C(*)C(=O)OCCC","*NCCC(C)CNC(*)=O",""] | valid | 18 | polybench26_md | polybench26_md/polybench26_components.csv | 50,671 | 1 | |||||
50684 | 3 | 4158.137650063977 | 4158.137650063978 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2265_2101_501_806_1802_1_1083_Hterm/ | ["473","473","473","473","473","473","473","473","473","473"] | 10 | 0 | 1.0 | *c1cccc(S(=O)(=O)NCCCCCCNS(*)(=O)=O)c1,*CCCCCNC(=O)O*,*c1cc(F)c(F)c(*)c1C(=O)O,[*]c1cn(C)cc([*])c1=O,*CC(*)SCC,*NC(=N)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3Br)c2C(*)=O)cc1F,[*]c1c(C)ncc([*])c1C | H | 2512.9979883985175 | 14.312918745000001 | 1.3225527788 | 1.5390086248785304 | *c1cccc(S(=O)(=O)NCCCCCCNS(*)(=O)=O)c1 | *CCCCCNC(=O)O* | *c1cc(F)c(F)c(*)c1C(=O)O | [*]c1cn(C)cc([*])c1=O | *CC(*)SCC | *NC(=N)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3Br)c2C(*)=O)cc1F | [*]c1c(C)ncc([*])c1C | *CCCCCNC(=O)O* | *CCCCCNC(=O)O* | *c1cc(F)c(F)c(*)c1C(=O)O | *c1cc(F)c(F)c(*)c1C(=O)O | [*]c1cn(C)cc([*])c1=O | *c1cn(C)cc(*)c1=O | *CC(*)SCC | *CC(*)SCC | *NC(=N)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3Br)c2C(*)=O)cc1F | *NC(=N)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3Br)c2C(*)=O)cc1F | [*]c1c(C)ncc([*])c1C | *c1cnc(C)c(*)c1C | *c1cccc(S(=O)(=O)NCCCCCCNS(*)(=O)=O)c1 | *c1cccc(S(=O)(=O)NCCCCCCNS(*)(=O)=O)c1 | ["*c1cccc(S(=O)(=O)NCCCCCCNS(*)(=O)=O)c1","*CCCCCNC(=O)O*","*c1cc(F)c(F)c(*)c1C(=O)O","*c1cn(C)cc(*)c1=O","*CC(*)SCC","*NC(=N)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3Br)c2C(*)=O)cc1F","*c1cnc(C)c(*)c1C","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,685 | 1 | |||||||||||
50689 | 3 | 5888.672650063993 | 5888.672650063994 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2266_286_1535_999_283_2029_593_1805_Hterm/ | ["530","530","530","530","530","530","530","530","530","530"] | 10 | 0 | 1.0 | *c1ccc(S(*)(=O)=O)cc1,*Oc1ccc(C(=O)Oc2ccc(C(*)=O)c(C(F)(F)F)c2C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F,*CC(*)C1CCCCC1,[*]c1cc(C)cc([*])c1[N+](=O)[O-],*Oc1cc(C(=O)Oc2cc(C(*)=O)c(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)cc1C(F)(F)F,*CCOC(=O)c1ccc(C(=O)O*)cc1,[*]c1ccc([*])c2nccnc12,*C(F)(F)C(*)(OC(F)(F)F)OC(F)(F)F | H | 2110.4348757637554 | 14.714439535000007 | 1.4514893248 | 1.6454783891499154 | *c1ccc(S(*)(=O)=O)cc1 | *Oc1ccc(C(=O)Oc2ccc(C(*)=O)c(C(F)(F)F)c2C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F | *CC(*)C1CCCCC1 | [*]c1cc(C)cc([*])c1[N+](=O)[O-] | *Oc1cc(C(=O)Oc2cc(C(*)=O)c(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)cc1C(F)(F)F | *CCOC(=O)c1ccc(C(=O)O*)cc1 | [*]c1ccc([*])c2nccnc12 | *C(F)(F)C(*)(OC(F)(F)F)OC(F)(F)F | *Oc1ccc(C(=O)Oc2ccc(C(*)=O)c(C(F)(F)F)c2C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F | *Oc1ccc(C(=O)Oc2ccc(C(*)=O)c(C(F)(F)F)c2C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F | *CC(*)C1CCCCC1 | *CC(*)C1CCCCC1 | [*]c1cc(C)cc([*])c1[N+](=O)[O-] | *c1cc(C)cc(*)c1[N+](=O)[O-] | *Oc1cc(C(=O)Oc2cc(C(*)=O)c(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)cc1C(F)(F)F | *Oc1cc(C(=O)Oc2cc(C(*)=O)c(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)cc1C(F)(F)F | *CCOC(=O)c1ccc(C(=O)O*)cc1 | *CCOC(=O)c1ccc(C(=O)O*)cc1 | [*]c1ccc([*])c2nccnc12 | *c1ccc(*)c2nccnc12 | *C(F)(F)C(*)(OC(F)(F)F)OC(F)(F)F | *C(F)(F)C(*)(OC(F)(F)F)OC(F)(F)F | *c1ccc(S(*)(=O)=O)cc1 | *c1ccc(S(*)(=O)=O)cc1 | ["*c1ccc(S(*)(=O)=O)cc1","*Oc1ccc(C(=O)Oc2ccc(C(*)=O)c(C(F)(F)F)c2C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F","*CC(*)C1CCCCC1","*c1cc(C)cc(*)c1[N+](=O)[O-]","*Oc1cc(C(=O)Oc2cc(C(*)=O)c(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)cc1C(F)(F)F","*CCOC(=O)c1ccc(C(=O)O*)cc1","*c1ccc(*)c2nccnc12","*C(F)(F)C(*)(OC(F)(F)F)OC(F)(F)F","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,690 | 1 | ||||||||
50690 | 3 | 4473.314650063978 | 4473.314650063979 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2266_464_809_1400_409_2326_2005_145_Hterm/ | ["500","500","500","500","500","500","500","500","500","500"] | 10 | 0 | 1.0 | *c1ccc(S(*)(=O)=O)cc1,*C=CCN(C*)C(=O)Nc1cccc(F)c1,[*]c1ccc([*])cc1C(F)(F)F,C=C(C)C(=O)NC(CC)(CO[*])COC(=O)[*],*Nc1ccc(F)cc1SCC(*)=O,*Oc1ccc(*)cc1,*CCOCCOC(=O)c1cccc(C(=O)O*)c1,*Oc1cc(F)c(N)c(OC(=O)c2cnc(C(*)=O)cn2)c1 | H | 2483.1941744452292 | 14.300183209999997 | 1.3244542003500002 | 1.5761379098812676 | *c1ccc(S(*)(=O)=O)cc1 | *C=CCN(C*)C(=O)Nc1cccc(F)c1 | [*]c1ccc([*])cc1C(F)(F)F | C=C(C)C(=O)NC(CC)(CO[*])COC(=O)[*] | *Nc1ccc(F)cc1SCC(*)=O | *Oc1ccc(*)cc1 | *CCOCCOC(=O)c1cccc(C(=O)O*)c1 | *Oc1cc(F)c(N)c(OC(=O)c2cnc(C(*)=O)cn2)c1 | *C=CCN(C*)C(=O)Nc1cccc(F)c1 | *C=CCN(C*)C(=O)Nc1cccc(F)c1 | [*]c1ccc([*])cc1C(F)(F)F | *c1ccc(*)c(C(F)(F)F)c1 | C=C(C)C(=O)NC(CC)(CO[*])COC(=O)[*] | *OCC(CC)(COC(*)=O)NC(=O)C(=C)C | *Nc1ccc(F)cc1SCC(*)=O | *Nc1ccc(F)cc1SCC(*)=O | *Oc1ccc(*)cc1 | *Oc1ccc(*)cc1 | *CCOCCOC(=O)c1cccc(C(=O)O*)c1 | *CCOCCOC(=O)c1cccc(C(=O)O*)c1 | *Oc1cc(F)c(N)c(OC(=O)c2cnc(C(*)=O)cn2)c1 | *Oc1cc(F)c(N)c(OC(=O)c2cnc(C(*)=O)cn2)c1 | *c1ccc(S(*)(=O)=O)cc1 | *c1ccc(S(*)(=O)=O)cc1 | ["*c1ccc(S(*)(=O)=O)cc1","*C=CCN(C*)C(=O)Nc1cccc(F)c1","*c1ccc(*)c(C(F)(F)F)c1","*OCC(CC)(COC(*)=O)NC(=O)C(=C)C","*Nc1ccc(F)cc1SCC(*)=O","*Oc1ccc(*)cc1","*CCOCCOC(=O)c1cccc(C(=O)O*)c1","*Oc1cc(F)c(N)c(OC(=O)c2cnc(C(*)=O)cn2)c1","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,691 | 1 | ||||||||
50717 | 3 | 3868.1486500639758 | 3868.1486500639758 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2274_270_1891_976_1756_708_1039_959_Hterm/ | ["482","482","482","482","482","482","482","482","482","482"] | 10 | 0 | 1.0 | *CC(*)OCCCCCCCCCC,*OCc1cc(C(=O)OCc2cc(C(*)=O)ccc2F)ccc1F,*CC(*)C(=O)c1ccc(Br)cc1,[*]c1cc(C=O)c([*])cn1,*CC(*)OC(=O)CC,[*]c1cc(F)c([*])cc1Cl,[*]c1c(N)c(C)cc([*])c1F,[*]c1c(CC)cc([*])cc1CC | H | 2789.4121424810182 | 14.270996159999992 | 1.19765786665 | 1.669665651091804 | *CC(*)OCCCCCCCCCC | *OCc1cc(C(=O)OCc2cc(C(*)=O)ccc2F)ccc1F | *CC(*)C(=O)c1ccc(Br)cc1 | [*]c1cc(C=O)c([*])cn1 | *CC(*)OC(=O)CC | [*]c1cc(F)c([*])cc1Cl | [*]c1c(N)c(C)cc([*])c1F | [*]c1c(CC)cc([*])cc1CC | *OCc1cc(C(=O)OCc2cc(C(*)=O)ccc2F)ccc1F | *OCc1cc(C(=O)OCc2cc(C(*)=O)ccc2F)ccc1F | *CC(*)C(=O)c1ccc(Br)cc1 | *CC(*)C(=O)c1ccc(Br)cc1 | [*]c1cc(C=O)c([*])cn1 | *c1cc(C=O)c(*)cn1 | *CC(*)OC(=O)CC | *CC(*)OC(=O)CC | [*]c1cc(F)c([*])cc1Cl | *c1cc(Cl)c(*)cc1F | [*]c1c(N)c(C)cc([*])c1F | *c1cc(C)c(N)c(*)c1F | [*]c1c(CC)cc([*])cc1CC | *c1cc(CC)c(*)c(CC)c1 | *CC(*)OCCCCCCCCCC | *CC(*)OCCCCCCCCCC | ["*CC(*)OCCCCCCCCCC","*OCc1cc(C(=O)OCc2cc(C(*)=O)ccc2F)ccc1F","*CC(*)C(=O)c1ccc(Br)cc1","*c1cc(C=O)c(*)cn1","*CC(*)OC(=O)CC","*c1cc(Cl)c(*)cc1F","*c1cc(C)c(N)c(*)c1F","*c1cc(CC)c(*)c(CC)c1","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,718 | 1 | ||||||||
50732 | 3 | 4566.590650063975 | 4566.590650063976 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2277_410_733_748_2169_1400_26_1390_Hterm/ | ["551","551","551","551","551","551","551","551","551","551"] | 10 | 0 | 1.0 | *CCCCCCO*,*Nc1cc(F)ccc1NCC(*)=O,[*]c1ccc([*])c(C(=O)OCC)c1,[*]c1cnc([*])c(O)c1,*Oc1ccc(OC(=O)Oc2ccc(-c3ccc(OC(*)=O)cc3)cc2)cc1,C=C(C)C(=O)NC(CC)(CO[*])COC(=O)[*],*Nc1ccc(NC(=O)c2cccc(C(*)=O)c2F)cc1,NS(=O)(=O)NC(CO[*])COC(=O)[*] | H | 2922.0339638266105 | 18.473664114999995 | 1.27050515305 | 1.6809204085593215 | *CCCCCCO* | *Nc1cc(F)ccc1NCC(*)=O | [*]c1ccc([*])c(C(=O)OCC)c1 | [*]c1cnc([*])c(O)c1 | *Oc1ccc(OC(=O)Oc2ccc(-c3ccc(OC(*)=O)cc3)cc2)cc1 | C=C(C)C(=O)NC(CC)(CO[*])COC(=O)[*] | *Nc1ccc(NC(=O)c2cccc(C(*)=O)c2F)cc1 | NS(=O)(=O)NC(CO[*])COC(=O)[*] | *Nc1cc(F)ccc1NCC(*)=O | *Nc1cc(F)ccc1NCC(*)=O | [*]c1ccc([*])c(C(=O)OCC)c1 | *c1ccc(*)c(C(=O)OCC)c1 | [*]c1cnc([*])c(O)c1 | *c1cnc(*)c(O)c1 | *Oc1ccc(OC(=O)Oc2ccc(-c3ccc(OC(*)=O)cc3)cc2)cc1 | *Oc1ccc(OC(=O)Oc2ccc(-c3ccc(OC(*)=O)cc3)cc2)cc1 | C=C(C)C(=O)NC(CC)(CO[*])COC(=O)[*] | *OCC(CC)(COC(*)=O)NC(=O)C(=C)C | *Nc1ccc(NC(=O)c2cccc(C(*)=O)c2F)cc1 | *Nc1ccc(NC(=O)c2cccc(C(*)=O)c2F)cc1 | NS(=O)(=O)NC(CO[*])COC(=O)[*] | *OCC(COC(*)=O)NS(N)(=O)=O | *CCCCCCO* | *CCCCCCO* | ["*CCCCCCO*","*Nc1cc(F)ccc1NCC(*)=O","*c1ccc(*)c(C(=O)OCC)c1","*c1cnc(*)c(O)c1","*Oc1ccc(OC(=O)Oc2ccc(-c3ccc(OC(*)=O)cc3)cc2)cc1","*OCC(CC)(COC(*)=O)NC(=O)C(=C)C","*Nc1ccc(NC(=O)c2cccc(C(*)=O)c2F)cc1","*OCC(COC(*)=O)NS(N)(=O)=O","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,733 | 1 | ||||||||
50755 | 3 | 3453.155650063977 | 3453.1556500639776 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2280_1997_2136_2220_1737_1996_1347_Hterm/ | ["491","491","491","491","491","491","491","491","491","491"] | 10 | 0 | 1.0 | *CC(*)OCCCCCC,*CCO*,*c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1,*CC(=C)COCC(=C)COC(=O)O*,*CC(*)c1ccc(CCC)cc1,*CCC=C(*)C,CC(CC(=O)NC(C)CNC(=O)[*])N[*] | H | 3208.2281483007832 | 14.790546405000004 | 1.1347134731000001 | 1.605403201784382 | *CC(*)OCCCCCC | *CCO* | *c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1 | *CC(=C)COCC(=C)COC(=O)O* | *CC(*)c1ccc(CCC)cc1 | *CCC=C(*)C | CC(CC(=O)NC(C)CNC(=O)[*])N[*] | *CCO* | *CCO* | *c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1 | *c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1 | *CC(=C)COCC(=C)COC(=O)O* | *CC(=C)COCC(=C)COC(=O)O* | *CC(*)c1ccc(CCC)cc1 | *CC(*)c1ccc(CCC)cc1 | *CCC=C(*)C | *CCC=C(*)C | CC(CC(=O)NC(C)CNC(=O)[*])N[*] | *NC(C)CC(=O)NC(C)CNC(*)=O | *CC(*)OCCCCCC | *CC(*)OCCCCCC | ["*CC(*)OCCCCCC","*CCO*","*c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1","*CC(=C)COCC(=C)COC(=O)O*","*CC(*)c1ccc(CCC)cc1","*CCC=C(*)C","*NC(C)CC(=O)NC(C)CNC(*)=O","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,756 | 1 | |||||||||||
50766 | 3 | 4614.038650063978 | 4614.038650063976 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2281_95_1524_2138_331_1693_372_Hterm/ | ["515","515","515","515","515","515","515","515","515","515"] | 10 | 0 | 1.0 | *OCCCCCC(*)=O,*Oc1c(F)cc(C(=O)OCC)cc1OC(=O)c1ccc(Oc2ccc(C(*)=O)cc2)cc1,*CC(*)(C)C,*C(=O)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(*)cc4C3=O)c(C)c1)C2=O,*CC(*)C(O)C(F)(F)C(F)(F)C(F)(F)F,*CC(*)c1ccc(F)cc1C,*C=C(*)c1cc(F)c(F)c(F)c1F | H | 2573.0398715420356 | 15.747429174999999 | 1.2859148271 | 1.5806569007036047 | *OCCCCCC(*)=O | *Oc1c(F)cc(C(=O)OCC)cc1OC(=O)c1ccc(Oc2ccc(C(*)=O)cc2)cc1 | *CC(*)(C)C | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(*)cc4C3=O)c(C)c1)C2=O | *CC(*)C(O)C(F)(F)C(F)(F)C(F)(F)F | *CC(*)c1ccc(F)cc1C | *C=C(*)c1cc(F)c(F)c(F)c1F | *Oc1c(F)cc(C(=O)OCC)cc1OC(=O)c1ccc(Oc2ccc(C(*)=O)cc2)cc1 | *Oc1c(F)cc(C(=O)OCC)cc1OC(=O)c1ccc(Oc2ccc(C(*)=O)cc2)cc1 | *CC(*)(C)C | *CC(*)(C)C | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(*)cc4C3=O)c(C)c1)C2=O | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(*)cc4C3=O)c(C)c1)C2=O | *CC(*)C(O)C(F)(F)C(F)(F)C(F)(F)F | *CC(*)C(O)C(F)(F)C(F)(F)C(F)(F)F | *CC(*)c1ccc(F)cc1C | *CC(*)c1ccc(F)cc1C | *C=C(*)c1cc(F)c(F)c(F)c1F | *C=C(*)c1cc(F)c(F)c(F)c1F | *OCCCCCC(*)=O | *OCCCCCC(*)=O | ["*OCCCCCC(*)=O","*Oc1c(F)cc(C(=O)OCC)cc1OC(=O)c1ccc(Oc2ccc(C(*)=O)cc2)cc1","*CC(*)(C)C","*C(=O)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(*)cc4C3=O)c(C)c1)C2=O","*CC(*)C(O)C(F)(F)C(F)(F)C(F)(F)F","*CC(*)c1ccc(F)cc1C","*C=C(*)c1cc(F)c(F)c(F)c1F","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,767 | 1 | |||||||||||
50769 | 3 | 4527.392650063977 | 4527.392650063975 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2282_1484_352_243_1790_162_Hterm/ | ["548","548","548","548","548","548","548","548","548","548"] | 10 | 0 | 1.0 | *CC(*)C(=O)OCCCCCCCCC,COC(CNC(=O)[*])C(=O)NOCC(C)N[*],*C=C(*)c1cccc(F)c1C,*OC(c1cccc(OC(=O)Nc2ccc(NC(*)=O)cc2)c1)(C(F)(F)F)C(F)(F)F,*CC(*)Cc1ccc(C)cc1,*OC1(C(F)(F)F)CC(OC(=O)C2(C(*)=O)CCCC2)(C(F)(F)F)NC(=S)N1 | H | 2778.1236655539665 | 13.667195650000007 | 1.2527882341000003 | 1.6432864168470875 | *CC(*)C(=O)OCCCCCCCCC | COC(CNC(=O)[*])C(=O)NOCC(C)N[*] | *C=C(*)c1cccc(F)c1C | *OC(c1cccc(OC(=O)Nc2ccc(NC(*)=O)cc2)c1)(C(F)(F)F)C(F)(F)F | *CC(*)Cc1ccc(C)cc1 | *OC1(C(F)(F)F)CC(OC(=O)C2(C(*)=O)CCCC2)(C(F)(F)F)NC(=S)N1 | COC(CNC(=O)[*])C(=O)NOCC(C)N[*] | *NC(C)CONC(=O)C(CNC(*)=O)OC | *C=C(*)c1cccc(F)c1C | *C=C(*)c1cccc(F)c1C | *OC(c1cccc(OC(=O)Nc2ccc(NC(*)=O)cc2)c1)(C(F)(F)F)C(F)(F)F | *OC(c1cccc(OC(=O)Nc2ccc(NC(*)=O)cc2)c1)(C(F)(F)F)C(F)(F)F | *CC(*)Cc1ccc(C)cc1 | *CC(*)Cc1ccc(C)cc1 | *OC1(C(F)(F)F)CC(OC(=O)C2(C(*)=O)CCCC2)(C(F)(F)F)NC(=S)N1 | *OC1(C(F)(F)F)CC(OC(=O)C2(C(*)=O)CCCC2)(C(F)(F)F)NC(=S)N1 | *CC(*)C(=O)OCCCCCCCCC | *CC(*)C(=O)OCCCCCCCCC | ["*CC(*)C(=O)OCCCCCCCCC","*NC(C)CONC(=O)C(CNC(*)=O)OC","*C=C(*)c1cccc(F)c1C","*OC(c1cccc(OC(=O)Nc2ccc(NC(*)=O)cc2)c1)(C(F)(F)F)C(F)(F)F","*CC(*)Cc1ccc(C)cc1","*OC1(C(F)(F)F)CC(OC(=O)C2(C(*)=O)CCCC2)(C(F)(F)F)NC(=S)N1","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,770 | 1 | ||||||||||||||
50770 | 3 | 3480.263650063977 | 3480.263650063977 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2282_2027_1285_2299_926_183_Hterm/ | ["524","524","524","524","524","524","524","524","524","524"] | 10 | 0 | 1.0 | *CC(*)C(=O)OCCCCCCCCC,*CCOC(=O)CCCCCCCCC(=O)O*,CCC(CC(C)O[*])OC(=O)[*],*CC(*)(C)C(=O)OCC(C)(C)C,[*]c1cccc([*])c1C(=O)O,*Nc1cc(NC(=O)NCCCCCNC(*)=O)c(F)c(C)c1F | H | 3263.73501291918 | 14.059830065000003 | 1.09940946615 | 1.547702173737981 | *CC(*)C(=O)OCCCCCCCCC | *CCOC(=O)CCCCCCCCC(=O)O* | CCC(CC(C)O[*])OC(=O)[*] | *CC(*)(C)C(=O)OCC(C)(C)C | [*]c1cccc([*])c1C(=O)O | *Nc1cc(NC(=O)NCCCCCNC(*)=O)c(F)c(C)c1F | *CCOC(=O)CCCCCCCCC(=O)O* | *CCOC(=O)CCCCCCCCC(=O)O* | CCC(CC(C)O[*])OC(=O)[*] | *OC(C)CC(CC)OC(*)=O | *CC(*)(C)C(=O)OCC(C)(C)C | *CC(*)(C)C(=O)OCC(C)(C)C | [*]c1cccc([*])c1C(=O)O | *c1cccc(*)c1C(=O)O | *Nc1cc(NC(=O)NCCCCCNC(*)=O)c(F)c(C)c1F | *Nc1cc(NC(=O)NCCCCCNC(*)=O)c(F)c(C)c1F | *CC(*)C(=O)OCCCCCCCCC | *CC(*)C(=O)OCCCCCCCCC | ["*CC(*)C(=O)OCCCCCCCCC","*CCOC(=O)CCCCCCCCC(=O)O*","*OC(C)CC(CC)OC(*)=O","*CC(*)(C)C(=O)OCC(C)(C)C","*c1cccc(*)c1C(=O)O","*Nc1cc(NC(=O)NCCCCCNC(*)=O)c(F)c(C)c1F","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,771 | 1 | ||||||||||||||
50781 | 3 | 4326.7706500639815 | 4326.770650063981 | 1000 | alternating | 0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2283_675_454_786_1374_1039_921_1958_2317_Hterm/ | ["494","494","494","494","494","494","494","494","494","494"] | 10 | 0 | 1.0 | *CO*,[*]c1cc(C)nc([*])c1O,*C=CC(O)CC(*)F,[*]c1cc(NCC(=O)NN)cc([*])c1C,CC(C)(NC(=O)[*])C(=O)NCC(F)(F)CN[*],[*]c1c(N)c(C)cc([*])c1F,[*]c1ccc([*])cc1C(C)C,*CC(*)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,*COC(=O)c1cccc2c(C(=O)OC*)cccc12 | H | 2611.010849701655 | 14.3187195 | 1.28210482875 | 1.5316689375864867 | *CO* | [*]c1cc(C)nc([*])c1O | *C=CC(O)CC(*)F | [*]c1cc(NCC(=O)NN)cc([*])c1C | CC(C)(NC(=O)[*])C(=O)NCC(F)(F)CN[*] | [*]c1c(N)c(C)cc([*])c1F | [*]c1ccc([*])cc1C(C)C | *CC(*)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | *COC(=O)c1cccc2c(C(=O)OC*)cccc12 | [*]c1cc(C)nc([*])c1O | *c1cc(C)nc(*)c1O | *C=CC(O)CC(*)F | *C=CC(O)CC(*)F | [*]c1cc(NCC(=O)NN)cc([*])c1C | *c1cc(NCC(=O)NN)cc(*)c1C | CC(C)(NC(=O)[*])C(=O)NCC(F)(F)CN[*] | *NCC(F)(F)CNC(=O)C(C)(C)NC(*)=O | [*]c1c(N)c(C)cc([*])c1F | *c1cc(C)c(N)c(*)c1F | [*]c1ccc([*])cc1C(C)C | *c1ccc(*)c(C(C)C)c1 | *CC(*)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | *CC(*)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | *COC(=O)c1cccc2c(C(=O)OC*)cccc12 | *COC(=O)c1cccc2c(C(=O)OC*)cccc12 | *CO* | *CO* | ["*CO*","*c1cc(C)nc(*)c1O","*C=CC(O)CC(*)F","*c1cc(NCC(=O)NN)cc(*)c1C","*NCC(F)(F)CNC(=O)C(C)(C)NC(*)=O","*c1cc(C)c(N)c(*)c1F","*c1ccc(*)c(C(C)C)c1","*CC(*)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl","*COC(=O)c1cccc2c(C(=O)OC*)cccc12",""] | valid | 18 | polybench26_md | polybench26_md/polybench26_components.csv | 50,782 | 1 | |||||
50790 | 3 | 5184.956650063987 | 5184.9566500639885 | 1000 | alternating | 0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285,0.14285714285714285 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2284_511_930_29_707_817_2058_Hterm/ | ["533","533","533","533","533","533","533","533","533","533"] | 10 | 0 | 1.0 | *CC(*)(C)C(=O)OCCCCCCCCCC,*c1cc(*)c(C(F)(F)F)cc1C(F)(F)F,[*]c1ccc(OC)c([*])c1,*Nc1cc(Cl)c(NC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(*)=O)c(C#N)c1,[*]c1cc(N)c([N+](=O)[O-])c([*])n1,[*]c1c(N)c([*])c(Cl)c(F)c1Cl,*CCCCCCOC(=O)c1ccc2cc(C(=O)O*)ccc2c1 | H | 2430.849740377431 | 14.603314104999999 | 1.35928449565 | 1.7317252167864063 | *CC(*)(C)C(=O)OCCCCCCCCCC | *c1cc(*)c(C(F)(F)F)cc1C(F)(F)F | [*]c1ccc(OC)c([*])c1 | *Nc1cc(Cl)c(NC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(*)=O)c(C#N)c1 | [*]c1cc(N)c([N+](=O)[O-])c([*])n1 | [*]c1c(N)c([*])c(Cl)c(F)c1Cl | *CCCCCCOC(=O)c1ccc2cc(C(=O)O*)ccc2c1 | *c1cc(*)c(C(F)(F)F)cc1C(F)(F)F | *c1cc(*)c(C(F)(F)F)cc1C(F)(F)F | [*]c1ccc(OC)c([*])c1 | *c1ccc(OC)c(*)c1 | *Nc1cc(Cl)c(NC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(*)=O)c(C#N)c1 | *Nc1cc(Cl)c(NC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(*)=O)c(C#N)c1 | [*]c1cc(N)c([N+](=O)[O-])c([*])n1 | *c1cc(N)c([N+](=O)[O-])c(*)n1 | [*]c1c(N)c([*])c(Cl)c(F)c1Cl | *c1c(N)c(*)c(Cl)c(F)c1Cl | *CCCCCCOC(=O)c1ccc2cc(C(=O)O*)ccc2c1 | *CCCCCCOC(=O)c1ccc2cc(C(=O)O*)ccc2c1 | *CC(*)(C)C(=O)OCCCCCCCCCC | *CC(*)(C)C(=O)OCCCCCCCCCC | ["*CC(*)(C)C(=O)OCCCCCCCCCC","*c1cc(*)c(C(F)(F)F)cc1C(F)(F)F","*c1ccc(OC)c(*)c1","*Nc1cc(Cl)c(NC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(*)=O)c(C#N)c1","*c1cc(N)c([N+](=O)[O-])c(*)n1","*c1c(N)c(*)c(Cl)c(F)c1Cl","*CCCCCCOC(=O)c1ccc2cc(C(=O)O*)ccc2c1","","",""] | valid | 14 | polybench26_md | polybench26_md/polybench26_components.csv | 50,791 | 1 | |||||||||||
50796 | 3 | 4776.938650063979 | 4776.9386500639785 | 1000 | alternating | 0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2286_1240_927_933_474_329_334_1370_1056_Hterm/ | ["518","518","518","518","518","518","518","518","518","518"] | 10 | 0 | 1.0 | *C/C=C(\Cl)C*,CCN(CCOC(=O)[*])C(=O)C(C)(CC)O[*],[*]c1cc([*])cc(C(=O)O)c1OC,[*]c1cccc([*])c1F,*C=CC(C*)OCC(F)(F)CN,*C(C(*)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,*C(F)(F)C(*)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,O=C([*])NC(CCC(N[*])C(=O)O)C(=O)O,[*]c1cc(OC)cc([*])c1O | H | 2489.3425238821524 | 13.006496075499992 | 1.3840630932000002 | 1.6601814480827444 | *C/C=C(\Cl)C* | CCN(CCOC(=O)[*])C(=O)C(C)(CC)O[*] | [*]c1cc([*])cc(C(=O)O)c1OC | [*]c1cccc([*])c1F | *C=CC(C*)OCC(F)(F)CN | *C(C(*)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | *C(F)(F)C(*)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F | O=C([*])NC(CCC(N[*])C(=O)O)C(=O)O | [*]c1cc(OC)cc([*])c1O | CCN(CCOC(=O)[*])C(=O)C(C)(CC)O[*] | *OC(C)(CC)C(=O)N(CC)CCOC(*)=O | [*]c1cc([*])cc(C(=O)O)c1OC | *c1cc(*)c(OC)c(C(=O)O)c1 | [*]c1cccc([*])c1F | *c1cccc(*)c1F | *C=CC(C*)OCC(F)(F)CN | *C=CC(C*)OCC(F)(F)CN | *C(C(*)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | *C(C(*)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | *C(F)(F)C(*)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F | *C(F)(F)C(*)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F | O=C([*])NC(CCC(N[*])C(=O)O)C(=O)O | *NC(CCC(NC(*)=O)C(=O)O)C(=O)O | [*]c1cc(OC)cc([*])c1O | *c1cc(OC)cc(*)c1O | *C/C=C(\Cl)C* | *C/C=C(\Cl)C* | ["*C/C=C(\\Cl)C*","*OC(C)(CC)C(=O)N(CC)CCOC(*)=O","*c1cc(*)c(OC)c(C(=O)O)c1","*c1cccc(*)c1F","*C=CC(C*)OCC(F)(F)CN","*C(C(*)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","*C(F)(F)C(*)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F","*NC(CCC(NC(*)=O)C(=O)O)C(=O)O","*c1cc(OC)cc(*)c1O",""] | valid | 18 | polybench26_md | polybench26_md/polybench26_components.csv | 50,797 | 1 | |||||
50805 | 3 | 4665.1796500639775 | 4665.179650063979 | 1000 | alternating | 0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2287_1207_931_1823_60_1927_275_1520_2277_Hterm/ | ["545","545","545","545","545","545","545","545","545","545"] | 10 | 0 | 1.0 | *CC(C)S*,[*]c1cc(S(C)(=O)=O)cc([*])c1N,[*]C1=CC(=O)C([*])=CC1=O,*CC(*)OC(=O)c1ccccc1OC(C)=O,*Nc1cc(Br)cc(NC(=O)C(F)C(*)=O)c1C,*CC(*)(C)C(=O)OC1CCCCC1,*Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1,*CC(*)CCCCC,*CCCCCCO* | H | 2612.205590839833 | 15.190011730000005 | 1.2629703958999998 | 1.6714533681698307 | *CC(C)S* | [*]c1cc(S(C)(=O)=O)cc([*])c1N | [*]C1=CC(=O)C([*])=CC1=O | *CC(*)OC(=O)c1ccccc1OC(C)=O | *Nc1cc(Br)cc(NC(=O)C(F)C(*)=O)c1C | *CC(*)(C)C(=O)OC1CCCCC1 | *Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1 | *CC(*)CCCCC | *CCCCCCO* | [*]c1cc(S(C)(=O)=O)cc([*])c1N | *c1cc(S(C)(=O)=O)cc(*)c1N | [*]C1=CC(=O)C([*])=CC1=O | *C1=CC(=O)C(*)=CC1=O | *CC(*)OC(=O)c1ccccc1OC(C)=O | *CC(*)OC(=O)c1ccccc1OC(C)=O | *Nc1cc(Br)cc(NC(=O)C(F)C(*)=O)c1C | *Nc1cc(Br)cc(NC(=O)C(F)C(*)=O)c1C | *CC(*)(C)C(=O)OC1CCCCC1 | *CC(*)(C)C(=O)OC1CCCCC1 | *Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1 | *Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1 | *CC(*)CCCCC | *CC(*)CCCCC | *CCCCCCO* | *CCCCCCO* | *CC(C)S* | *CC(C)S* | ["*CC(C)S*","*c1cc(S(C)(=O)=O)cc(*)c1N","*C1=CC(=O)C(*)=CC1=O","*CC(*)OC(=O)c1ccccc1OC(C)=O","*Nc1cc(Br)cc(NC(=O)C(F)C(*)=O)c1C","*CC(*)(C)C(=O)OC1CCCCC1","*Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1","*CC(*)CCCCC","*CCCCCCO*",""] | valid | 18 | polybench26_md | polybench26_md/polybench26_components.csv | 50,806 | 1 | |||||
50806 | 3 | 4847.990650063986 | 4847.990650063986 | 1000 | alternating | 0.125,0.125,0.125,0.125,0.125,0.125,0.125,0.125 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2287_1490_275_180_2283_1642_1827_1038_Hterm/ | ["539","539","539","539","539","539","539","539","539","539"] | 10 | 0 | 1.0 | *CC(C)S*,CCCN(CC(=O)O)CC(COC(=O)[*])O[*],*Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1,*Nc1cc(NC(=O)Nc2cccc3c(NC(*)=O)cccc23)c(C(=O)OCC)cc1F,*CO*,*CC(*)c1ccc(C(C)=NO)cc1,*CC(*)OC(=O)c1ccc(Br)cc1,[*]c1ccc(-c2ccc([*])cc2)cc1 | H | 2468.8405427308994 | 15.706296420000001 | 1.3127881132499999 | 1.7057394953879703 | *CC(C)S* | CCCN(CC(=O)O)CC(COC(=O)[*])O[*] | *Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1 | *Nc1cc(NC(=O)Nc2cccc3c(NC(*)=O)cccc23)c(C(=O)OCC)cc1F | *CO* | *CC(*)c1ccc(C(C)=NO)cc1 | *CC(*)OC(=O)c1ccc(Br)cc1 | [*]c1ccc(-c2ccc([*])cc2)cc1 | CCCN(CC(=O)O)CC(COC(=O)[*])O[*] | *OC(COC(*)=O)CN(CCC)CC(=O)O | *Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1 | *Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1 | *Nc1cc(NC(=O)Nc2cccc3c(NC(*)=O)cccc23)c(C(=O)OCC)cc1F | *Nc1cc(NC(=O)Nc2cccc3c(NC(*)=O)cccc23)c(C(=O)OCC)cc1F | *CO* | *CO* | *CC(*)c1ccc(C(C)=NO)cc1 | *CC(*)c1ccc(C(C)=NO)cc1 | *CC(*)OC(=O)c1ccc(Br)cc1 | *CC(*)OC(=O)c1ccc(Br)cc1 | [*]c1ccc(-c2ccc([*])cc2)cc1 | *c1ccc(-c2ccc(*)cc2)cc1 | *CC(C)S* | *CC(C)S* | ["*CC(C)S*","*OC(COC(*)=O)CN(CCC)CC(=O)O","*Oc1cc(Cl)c(F)c(C(=O)Oc2cc(Cl)c(F)c(C(*)=O)c2)c1","*Nc1cc(NC(=O)Nc2cccc3c(NC(*)=O)cccc23)c(C(=O)OCC)cc1F","*CO*","*CC(*)c1ccc(C(C)=NO)cc1","*CC(*)OC(=O)c1ccc(Br)cc1","*c1ccc(-c2ccc(*)cc2)cc1","",""] | valid | 16 | polybench26_md | polybench26_md/polybench26_components.csv | 50,807 | 1 | ||||||||
50825 | 3 | 4097.399650063975 | 4097.399650063974 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_228_1054_1848_2200_493_1346_Hterm/ | ["443","443","443","443","443","443","443","443","443","443"] | 10 | 0 | 1.0 | *Oc1cc(OC(=O)Nc2cccc3c(NC(*)=O)cccc23)cc(C(F)(F)F)c1Br,[*]c1cncc([*])c1N,*CC(*)OC(=O)c1ccccc1OC,*CC(*)(C)C(=O)OCC(=O)c1ccccc1,*c1cccc(NS(=O)(=O)c2ccc(*)cc2F)c1,CC(COC(=O)C(C)O[*])OC(=O)[*] | H | 2405.3183609266084 | 13.965673965000004 | 1.3534744410000001 | *Oc1cc(OC(=O)Nc2cccc3c(NC(*)=O)cccc23)cc(C(F)(F)F)c1Br | [*]c1cncc([*])c1N | *CC(*)OC(=O)c1ccccc1OC | *CC(*)(C)C(=O)OCC(=O)c1ccccc1 | *c1cccc(NS(=O)(=O)c2ccc(*)cc2F)c1 | CC(COC(=O)C(C)O[*])OC(=O)[*] | [*]c1cncc([*])c1N | *c1cncc(*)c1N | *CC(*)OC(=O)c1ccccc1OC | *CC(*)OC(=O)c1ccccc1OC | *CC(*)(C)C(=O)OCC(=O)c1ccccc1 | *CC(*)(C)C(=O)OCC(=O)c1ccccc1 | *c1cccc(NS(=O)(=O)c2ccc(*)cc2F)c1 | *c1cccc(NS(=O)(=O)c2ccc(*)cc2F)c1 | CC(COC(=O)C(C)O[*])OC(=O)[*] | *OC(C)C(=O)OCC(C)OC(*)=O | *Oc1cc(OC(=O)Nc2cccc3c(NC(*)=O)cccc23)cc(C(F)(F)F)c1Br | *Oc1cc(OC(=O)Nc2cccc3c(NC(*)=O)cccc23)cc(C(F)(F)F)c1Br | ["*Oc1cc(OC(=O)Nc2cccc3c(NC(*)=O)cccc23)cc(C(F)(F)F)c1Br","*c1cncc(*)c1N","*CC(*)OC(=O)c1ccccc1OC","*CC(*)(C)C(=O)OCC(=O)c1ccccc1","*c1cccc(NS(=O)(=O)c2ccc(*)cc2F)c1","*OC(C)C(=O)OCC(C)OC(*)=O","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,826 | 1 | |||||||||||||||
50838 | 3 | 4494.086650063977 | 4494.086650063977 | 1000 | alternating | 0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666,0.16666666666666666 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2292_206_1761_960_403_221_Hterm/ | ["548","548","548","548","548","548","548","548","548","548"] | 10 | 0 | 1.0 | *CC(*)C(=O)OC(C)CC,*NN=C(C(=NNC(=O)NCCCCNC(*)=O)C(F)(F)F)C(C(F)(F)F)C(F)(F)F,*CC(*)CCCN(CC(C)C)CC(C)C,[*]c1cc([*])cc(N)c1C,*Nc1cc(F)ccc1CC(*)=O,*Oc1cc(F)c(Br)c(COC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)c1 | H | 2692.2220881923963 | 15.419509994999999 | 1.26081828685 | 1.5859926467936307 | *CC(*)C(=O)OC(C)CC | *NN=C(C(=NNC(=O)NCCCCNC(*)=O)C(F)(F)F)C(C(F)(F)F)C(F)(F)F | *CC(*)CCCN(CC(C)C)CC(C)C | [*]c1cc([*])cc(N)c1C | *Nc1cc(F)ccc1CC(*)=O | *Oc1cc(F)c(Br)c(COC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)c1 | *NN=C(C(=NNC(=O)NCCCCNC(*)=O)C(F)(F)F)C(C(F)(F)F)C(F)(F)F | *NN=C(C(=NNC(=O)NCCCCNC(*)=O)C(F)(F)F)C(C(F)(F)F)C(F)(F)F | *CC(*)CCCN(CC(C)C)CC(C)C | *CC(*)CCCN(CC(C)C)CC(C)C | [*]c1cc([*])cc(N)c1C | *c1cc(*)c(C)c(N)c1 | *Nc1cc(F)ccc1CC(*)=O | *Nc1cc(F)ccc1CC(*)=O | *Oc1cc(F)c(Br)c(COC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)c1 | *Oc1cc(F)c(Br)c(COC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)c1 | *CC(*)C(=O)OC(C)CC | *CC(*)C(=O)OC(C)CC | ["*CC(*)C(=O)OC(C)CC","*NN=C(C(=NNC(=O)NCCCCNC(*)=O)C(F)(F)F)C(C(F)(F)F)C(F)(F)F","*CC(*)CCCN(CC(C)C)CC(C)C","*c1cc(*)c(C)c(N)c1","*Nc1cc(F)ccc1CC(*)=O","*Oc1cc(F)c(Br)c(COC(=O)Nc2ccc(Cc3ccc(NC(*)=O)cc3)cc2)c1","","","",""] | valid | 12 | polybench26_md | polybench26_md/polybench26_components.csv | 50,839 | 1 | ||||||||||||||
50842 | 3 | 5240.696650063992 | 5240.696650063993 | 1000 | alternating | 0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111,0.1111111111111111 | 300.0 | GAFF2_mod | atactic | ./Data/CHAOS_polymers/CHAOS_polymers_ALL_5000atom_copolymer_2293_1730_378_900_1011_999_1650_546_1838_Hterm/ | ["518","518","518","518","518","518","518","518","518","518"] | 10 | 0 | 1.0 | *c1nc(C(F)(F)C(*)(F)F)nc(C(F)(F)C(F)(F)OC(F)(F)F)n1,*CC(*)c1ccncc1,*C=C(*)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1,[*]c1cc([*])cc(C)n1,[*]c1cnc([*])nc1,[*]c1cc(C)cc([*])c1[N+](=O)[O-],*CC(*)c1ccc(C(O)CCN2CCOCC2)cc1,[*]c1cc([*])c(C=O)c(F)c1,*CC(*)OC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F | H | 2358.747594144025 | 13.139878934999999 | 1.3621058513 | 1.2684081771907825 | *c1nc(C(F)(F)C(*)(F)F)nc(C(F)(F)C(F)(F)OC(F)(F)F)n1 | *CC(*)c1ccncc1 | *C=C(*)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | [*]c1cc([*])cc(C)n1 | [*]c1cnc([*])nc1 | [*]c1cc(C)cc([*])c1[N+](=O)[O-] | *CC(*)c1ccc(C(O)CCN2CCOCC2)cc1 | [*]c1cc([*])c(C=O)c(F)c1 | *CC(*)OC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F | *CC(*)c1ccncc1 | *CC(*)c1ccncc1 | *C=C(*)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | *C=C(*)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | [*]c1cc([*])cc(C)n1 | *c1cc(*)nc(C)c1 | [*]c1cnc([*])nc1 | *c1cnc(*)nc1 | [*]c1cc(C)cc([*])c1[N+](=O)[O-] | *c1cc(C)cc(*)c1[N+](=O)[O-] | *CC(*)c1ccc(C(O)CCN2CCOCC2)cc1 | *CC(*)c1ccc(C(O)CCN2CCOCC2)cc1 | [*]c1cc([*])c(C=O)c(F)c1 | *c1cc(*)c(C=O)c(F)c1 | *CC(*)OC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F | *CC(*)OC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F | *c1nc(C(F)(F)C(*)(F)F)nc(C(F)(F)C(F)(F)OC(F)(F)F)n1 | *c1nc(C(F)(F)C(*)(F)F)nc(C(F)(F)C(F)(F)OC(F)(F)F)n1 | ["*c1nc(C(F)(F)C(*)(F)F)nc(C(F)(F)C(F)(F)OC(F)(F)F)n1","*CC(*)c1ccncc1","*C=C(*)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1","*c1cc(*)nc(C)c1","*c1cnc(*)nc1","*c1cc(C)cc(*)c1[N+](=O)[O-]","*CC(*)c1ccc(C(O)CCN2CCOCC2)cc1","*c1cc(*)c(C=O)c(F)c1","*CC(*)OC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F",""] | valid | 18 | polybench26_md | polybench26_md/polybench26_components.csv | 50,843 | 1 |
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PolyBench26 / OMersBench curated MD source
PolyBench26 curated 82,990-record MD source with Cp, Cv, Rg, density and refractive index; architecture metadata is preserved.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-polybench26_md", "000_polybench26_components")
Where the data comes from
- Original data: https://github.com/rlearsch/PolymerBenchmark2026
- Original study: An open benchmark for machine learning-based polymer property prediction
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_polybench26_components |
full | 82,990 | Cp (regression; units not specified), Cv (regression; units not specified), Rg (regression; units not specified), density (regression; units not specified), refractive_index (regression; units not specified) |
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
- computed: Source label origin.
- valid structures: Molecular structure parsing results.
- 7 stereoisomer sets: Groups of stereoisomers in the sampled structures; their labels can differ sharply.
- replicate variability: Variation among repeated measurements relative to overall label variation.
- 100% label coverage: Median fraction of molecules labeled per task.
- 51,118 molecules per task: Median molecules with a label per task.
Dataset notes
- September 2026 preprint.
- The 82,990-record curated source is a novel PolyBench26 contribution, not a byte-identical OPoly26 release.
- Copolymers require component composition, sequence/architecture, and chain information, not a single homopolymer SMILES.
- MD_300 and MD_5000 represent separate simulation conditions.
License
CC-BY-4.0 underlying data; MIT repository code
Citation
Cite the original study and data source:
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