| { |
| "release": "genre-challenge-v2", |
| "status": "frozen_blinded_evaluator_payload", |
| "records": [ |
| { |
| "blind_id": "V2-B001-R1", |
| "block_id": "V2-B001", |
| "formula": [ |
| { |
| "cas": "68039-33-4", |
| "weight_fraction": 0.06490619720440567 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(OC(=O)C(C)C)cc1", |
| "weight_fraction": 0.20586701487879774 |
| }, |
| { |
| "cas": "SMILES:C=C(C)C(=O)OCC", |
| "weight_fraction": 0.13195759525962572 |
| }, |
| { |
| "cas": "SMILES:CC(C)COC(=O)C(C)C", |
| "weight_fraction": 0.0774826296586439 |
| }, |
| { |
| "cas": "106-22-9", |
| "weight_fraction": 0.03538743948099448 |
| }, |
| { |
| "cas": "100-52-7", |
| "weight_fraction": 0.09711583039572892 |
| }, |
| { |
| "cas": "SMILES:CCCCCC(=O)OC", |
| "weight_fraction": 0.05981042980581935 |
| }, |
| { |
| "cas": "SMILES:NCCCCN", |
| "weight_fraction": 0.1773727360242755 |
| }, |
| { |
| "cas": "103-45-7", |
| "weight_fraction": 0.05054477118184254 |
| }, |
| { |
| "cas": "SMILES:CCCC1CCC(=O)O1", |
| "weight_fraction": 0.09955535610986611 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B001-R2", |
| "block_id": "V2-B001", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)OC", |
| "weight_fraction": 0.15884745233083697 |
| }, |
| { |
| "cas": "6485-40-1", |
| "weight_fraction": 0.005092811700578877 |
| }, |
| { |
| "cas": "2244-16-8", |
| "weight_fraction": 0.09942148923851107 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC(=O)OCC", |
| "weight_fraction": 0.0757934099723905 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCOC=O", |
| "weight_fraction": 0.04040475363620334 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", |
| "weight_fraction": 0.11768692187975166 |
| }, |
| { |
| "cas": "SMILES:O=C(O)C(O)C(O)C(=O)O", |
| "weight_fraction": 0.04061317205858921 |
| }, |
| { |
| "cas": "SMILES:C1CCNCC1", |
| "weight_fraction": 0.16551332566935245 |
| }, |
| { |
| "cas": "SMILES:CCCCCCN", |
| "weight_fraction": 0.21283053629487625 |
| }, |
| { |
| "cas": "SMILES:CC(C)=CCCC(C)CC=O", |
| "weight_fraction": 0.08379612721890954 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B001-R3", |
| "block_id": "V2-B001", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCC=O", |
| "weight_fraction": 0.10879984861784366 |
| }, |
| { |
| "cas": "SMILES:CC(C)=CCC[C@H](C)CCO", |
| "weight_fraction": 0.03216481350539824 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCc1ccccc1", |
| "weight_fraction": 0.11542635768706344 |
| }, |
| { |
| "cas": "SMILES:COC(C)=O", |
| "weight_fraction": 0.054234355056313195 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCC", |
| "weight_fraction": 0.030531414399853823 |
| }, |
| { |
| "cas": "SMILES:Cc1cccc(O)c1", |
| "weight_fraction": 0.19058628773376524 |
| }, |
| { |
| "cas": "SMILES:CC(C)CCOC=O", |
| "weight_fraction": 0.00886114085404851 |
| }, |
| { |
| "cas": "SMILES:CC(C)C(=O)OCCc1ccccc1", |
| "weight_fraction": 0.12109198039229048 |
| }, |
| { |
| "cas": "97-53-0", |
| "weight_fraction": 0.15393108631493996 |
| }, |
| { |
| "cas": "SMILES:CCCCCC#CC(=O)OC", |
| "weight_fraction": 0.18437271543848327 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B001-R4", |
| "block_id": "V2-B001", |
| "formula": [ |
| { |
| "cas": "128-50-7", |
| "weight_fraction": 0.056767459540884906 |
| }, |
| { |
| "cas": "SMILES:NC(=O)CC[C@H](N)C(=O)O", |
| "weight_fraction": 0.16442827239692026 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)C1OC1(C)c1ccccc1", |
| "weight_fraction": 0.07944674077753326 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.10573610586192503 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCC(=O)OC(C)C", |
| "weight_fraction": 0.16088026367589045 |
| }, |
| { |
| "cas": "89-43-0", |
| "weight_fraction": 0.014789492064796328 |
| }, |
| { |
| "cas": "104-55-2", |
| "weight_fraction": 0.027547639805771514 |
| }, |
| { |
| "cas": "SMILES:O=C1CCCCCN1", |
| "weight_fraction": 0.12157881898509111 |
| }, |
| { |
| "cas": "SMILES:CC1CCC(C(C)C)C(=O)C1", |
| "weight_fraction": 0.09891235798327236 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)O", |
| "weight_fraction": 0.16991284890791464 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B002-R1", |
| "block_id": "V2-B002", |
| "formula": [ |
| { |
| "cas": "110-44-1", |
| "weight_fraction": 0.052409389161163764 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC", |
| "weight_fraction": 0.2183851901073512 |
| }, |
| { |
| "cas": "SMILES:O=C(O)C(=O)O", |
| "weight_fraction": 0.0067284498286186364 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OCC=Cc1ccccc1", |
| "weight_fraction": 0.00756839759201368 |
| }, |
| { |
| "cas": "328-50-7", |
| "weight_fraction": 0.18539143854497053 |
| }, |
| { |
| "cas": "SMILES:Cc1cccc(O)c1", |
| "weight_fraction": 0.13668928393417856 |
| }, |
| { |
| "cas": "SMILES:NC(=O)CC[C@H](N)C(=O)O", |
| "weight_fraction": 0.09255837516655993 |
| }, |
| { |
| "cas": "SMILES:O=C(Cc1ccccc1)OCCc1ccccc1", |
| "weight_fraction": 0.04403422883558696 |
| }, |
| { |
| "cas": "120-72-9", |
| "weight_fraction": 0.10849004671152405 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(COC(C)=O)cc1", |
| "weight_fraction": 0.14774520011803274 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B002-R2", |
| "block_id": "V2-B002", |
| "formula": [ |
| { |
| "cas": "91-64-5", |
| "weight_fraction": 0.09021953170225153 |
| }, |
| { |
| "cas": "65-85-0", |
| "weight_fraction": 0.15792866205011513 |
| }, |
| { |
| "cas": "SMILES:CCCCC(CC)CO", |
| "weight_fraction": 0.0876879836921575 |
| }, |
| { |
| "cas": "513-86-0", |
| "weight_fraction": 0.10842510421215062 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC(=O)O", |
| "weight_fraction": 0.17903902372221311 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC(=O)OC", |
| "weight_fraction": 0.07718774460636889 |
| }, |
| { |
| "cas": "14901-07-6", |
| "weight_fraction": 0.0750238001685913 |
| }, |
| { |
| "cas": "SMILES:CCCCCC1CCC(=O)O1", |
| "weight_fraction": 0.007361239104975667 |
| }, |
| { |
| "cas": "SMILES:O=C(O)CO", |
| "weight_fraction": 0.21712691074117646 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B002-R3", |
| "block_id": "V2-B002", |
| "formula": [ |
| { |
| "cas": "SMILES:C=Cc1ccc(O)c(OC)c1", |
| "weight_fraction": 0.09068911222884803 |
| }, |
| { |
| "cas": "120-51-4", |
| "weight_fraction": 0.059262576800150873 |
| }, |
| { |
| "cas": "122-57-6", |
| "weight_fraction": 0.09366541035019176 |
| }, |
| { |
| "cas": "SMILES:CC(C)(C)c1ccc(O)cc1", |
| "weight_fraction": 0.09115803676415317 |
| }, |
| { |
| "cas": "SMILES:OC[C@@H](O)C(O)[C@@H](O)CO", |
| "weight_fraction": 0.1741502513030222 |
| }, |
| { |
| "cas": "6259-76-3", |
| "weight_fraction": 0.2333446763791629 |
| }, |
| { |
| "cas": "SMILES:NC(CC(=O)O)C(=O)O", |
| "weight_fraction": 0.1472715665528468 |
| }, |
| { |
| "cas": "SMILES:CC(=O)c1ccc(O)cc1", |
| "weight_fraction": 0.11045836962162439 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B002-R4", |
| "block_id": "V2-B002", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C)(C)C1CCC(=O)CC1", |
| "weight_fraction": 0.030233765702036345 |
| }, |
| { |
| "cas": "150-78-7", |
| "weight_fraction": 0.23545803594874534 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CCCCCCCCC(=O)OCC", |
| "weight_fraction": 0.1848196695198524 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(C=O)=Cc1ccccc1", |
| "weight_fraction": 0.030115589642332307 |
| }, |
| { |
| "cas": "SMILES:CCCOC(=O)c1ccc(O)cc1", |
| "weight_fraction": 0.1202800737061042 |
| }, |
| { |
| "cas": "SMILES:NCCCC[C@H](N)C(=O)O", |
| "weight_fraction": 0.0677666629044906 |
| }, |
| { |
| "cas": "600-18-0", |
| "weight_fraction": 0.21580842715798831 |
| }, |
| { |
| "cas": "SMILES:CCOC(C)OCC", |
| "weight_fraction": 0.05246715521165037 |
| }, |
| { |
| "cas": "SMILES:CCC(CC)C(=O)O", |
| "weight_fraction": 0.020152524565105946 |
| }, |
| { |
| "cas": "SMILES:CCCC(C)=O", |
| "weight_fraction": 0.04289809564169427 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B003-R1", |
| "block_id": "V2-B003", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C=O)=Cc1ccccc1", |
| "weight_fraction": 0.15813872749962862 |
| }, |
| { |
| "cas": "SMILES:c1ccc(Cc2ccccc2)cc1", |
| "weight_fraction": 0.211742970924505 |
| }, |
| { |
| "cas": "103-45-7", |
| "weight_fraction": 0.34299801265346075 |
| }, |
| { |
| "cas": "SMILES:CC(C)(C)c1ccc(O)c(O)c1", |
| "weight_fraction": 0.2871202889224057 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B003-R2", |
| "block_id": "V2-B003", |
| "formula": [ |
| { |
| "cas": "SMILES:C=C(C)CCCC(C)CCOC(=O)CC", |
| "weight_fraction": 0.23887790632813197 |
| }, |
| { |
| "cas": "121-33-5", |
| "weight_fraction": 0.3004584561310183 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCCc1ccccc1", |
| "weight_fraction": 0.05532676100721705 |
| }, |
| { |
| "cas": "123-11-5", |
| "weight_fraction": 0.0695615322329255 |
| }, |
| { |
| "cas": "SMILES:CCCCC=O", |
| "weight_fraction": 0.3357753443007072 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B003-R3", |
| "block_id": "V2-B003", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(=O)OC1(C)CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C", |
| "weight_fraction": 0.317450134263758 |
| }, |
| { |
| "cas": "706-14-9", |
| "weight_fraction": 0.2595540351639017 |
| }, |
| { |
| "cas": "16409-43-1", |
| "weight_fraction": 0.22153135574095523 |
| }, |
| { |
| "cas": "SMILES:CCC(C)C(N)C(=O)O", |
| "weight_fraction": 0.20146447483138505 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B003-R4", |
| "block_id": "V2-B003", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCC(=O)O", |
| "weight_fraction": 0.0770633213561245 |
| }, |
| { |
| "cas": "SMILES:CC(C)=CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3", |
| "weight_fraction": 0.3116911392276716 |
| }, |
| { |
| "cas": "SMILES:C=Cc1ccc(O)c(OC)c1", |
| "weight_fraction": 0.25764672866252825 |
| }, |
| { |
| "cas": "SMILES:O=C1CCc2ccccc2O1", |
| "weight_fraction": 0.35359881075367566 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B004-R1", |
| "block_id": "V2-B004", |
| "formula": [ |
| { |
| "cas": "SMILES:CCC(C)C", |
| "weight_fraction": 0.2772681056759127 |
| }, |
| { |
| "cas": "56-12-2", |
| "weight_fraction": 0.38296891626968727 |
| }, |
| { |
| "cas": "122-40-7", |
| "weight_fraction": 0.1342605246498332 |
| }, |
| { |
| "cas": "SMILES:CC(C)c1ccc(O)cc1", |
| "weight_fraction": 0.2055024534045669 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B004-R2", |
| "block_id": "V2-B004", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCC(=O)O", |
| "weight_fraction": 0.20559294590760907 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(C(C)(C)C)c(O)c1", |
| "weight_fraction": 0.13187126667321308 |
| }, |
| { |
| "cas": "79-69-6", |
| "weight_fraction": 0.0014600968411922792 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCOC(C)=O", |
| "weight_fraction": 0.3869832099786307 |
| }, |
| { |
| "cas": "SMILES:CC(C)N", |
| "weight_fraction": 0.27409248059935487 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B004-R3", |
| "block_id": "V2-B004", |
| "formula": [ |
| { |
| "cas": "97-53-0", |
| "weight_fraction": 0.22278790315678543 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC", |
| "weight_fraction": 0.1484819800627718 |
| }, |
| { |
| "cas": "606-09-1", |
| "weight_fraction": 0.05260019916090799 |
| }, |
| { |
| "cas": "SMILES:CC(C)C[C@H](N)C(=O)O", |
| "weight_fraction": 0.20492052498080504 |
| }, |
| { |
| "cas": "SMILES:C1CCNCC1", |
| "weight_fraction": 0.3712093926387298 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B004-R4", |
| "block_id": "V2-B004", |
| "formula": [ |
| { |
| "cas": "119-64-2", |
| "weight_fraction": 0.30934027958985016 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)O", |
| "weight_fraction": 0.23911155355999436 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(CO)cc1", |
| "weight_fraction": 0.05244206082293776 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCCc1ccccc1", |
| "weight_fraction": 0.03332291394455472 |
| }, |
| { |
| "cas": "713-95-1", |
| "weight_fraction": 0.3657831920826629 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B005-R1", |
| "block_id": "V2-B005", |
| "formula": [ |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccccc1)C(=O)O", |
| "weight_fraction": 0.24868383631518182 |
| }, |
| { |
| "cas": "56-12-2", |
| "weight_fraction": 0.28329668282090614 |
| }, |
| { |
| "cas": "SMILES:COC=O", |
| "weight_fraction": 0.18225377259112358 |
| }, |
| { |
| "cas": "SMILES:O=C(Cc1ccccc1)Cc1ccccc1", |
| "weight_fraction": 0.2857657082727885 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B005-R2", |
| "block_id": "V2-B005", |
| "formula": [ |
| { |
| "cas": "SMILES:O=C1CCCCC1", |
| "weight_fraction": 0.18251942083273848 |
| }, |
| { |
| "cas": "128-50-7", |
| "weight_fraction": 0.23266653514802157 |
| }, |
| { |
| "cas": "SMILES:COc1cc(C(C)=O)ccc1O", |
| "weight_fraction": 0.2777759396045905 |
| }, |
| { |
| "cas": "SMILES:C1=CC(=CC=C1CO)O", |
| "weight_fraction": 0.30703810441464924 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B005-R3", |
| "block_id": "V2-B005", |
| "formula": [ |
| { |
| "cas": "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", |
| "weight_fraction": 0.25658476304126904 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(C)C", |
| "weight_fraction": 0.19545441558319512 |
| }, |
| { |
| "cas": "142-62-3", |
| "weight_fraction": 0.20454519146344116 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCC(=O)OCC", |
| "weight_fraction": 0.3434156299120948 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B005-R4", |
| "block_id": "V2-B005", |
| "formula": [ |
| { |
| "cas": "SMILES:O=COCCc1ccccc1", |
| "weight_fraction": 0.1439936446305201 |
| }, |
| { |
| "cas": "SMILES:C#CCO", |
| "weight_fraction": 0.3363753968499383 |
| }, |
| { |
| "cas": "123-08-0", |
| "weight_fraction": 0.016326248247371958 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCCC(C)C", |
| "weight_fraction": 0.3711859558638086 |
| }, |
| { |
| "cas": "SMILES:CC(C)(c1ccc(O)cc1)c1ccc(O)cc1", |
| "weight_fraction": 0.13211875440836104 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B006-R1", |
| "block_id": "V2-B006", |
| "formula": [ |
| { |
| "cas": "104-55-2", |
| "weight_fraction": 0.08996957141997876 |
| }, |
| { |
| "cas": "SMILES:CC1=CCC2CC1C2(C)C", |
| "weight_fraction": 0.023809929002774677 |
| }, |
| { |
| "cas": "65405-77-8", |
| "weight_fraction": 0.10105625745982721 |
| }, |
| { |
| "cas": "SMILES:O=CCCCC=O", |
| "weight_fraction": 0.00783066447296951 |
| }, |
| { |
| "cas": "5392-40-5", |
| "weight_fraction": 0.18612964266383905 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1-c1ccccc1", |
| "weight_fraction": 0.021555934249052694 |
| }, |
| { |
| "cas": "SMILES:CC1=CC(=O)CC(C)(C)C1", |
| "weight_fraction": 0.18049609076737627 |
| }, |
| { |
| "cas": "SMILES:C1CCSC1", |
| "weight_fraction": 0.046224458810196926 |
| }, |
| { |
| "cas": "75-07-0", |
| "weight_fraction": 0.17749180500654102 |
| }, |
| { |
| "cas": "100-52-7", |
| "weight_fraction": 0.16543564614744405 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B006-R2", |
| "block_id": "V2-B006", |
| "formula": [ |
| { |
| "cas": "SMILES:NCCc1ccc(O)cc1", |
| "weight_fraction": 0.18772747423150596 |
| }, |
| { |
| "cas": "104-54-1", |
| "weight_fraction": 0.13026247621554438 |
| }, |
| { |
| "cas": "SMILES:O=C1CCCCCN1", |
| "weight_fraction": 0.13888173459069822 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)C(C)C", |
| "weight_fraction": 0.1356118016578067 |
| }, |
| { |
| "cas": "SMILES:CCC(C)C=O", |
| "weight_fraction": 0.15555398227199074 |
| }, |
| { |
| "cas": "SMILES:CC(O)CC(C)(C)O", |
| "weight_fraction": 0.14792488443355112 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(C=O)cc1", |
| "weight_fraction": 0.009338978228064431 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CCCCCCCCC(=O)OCCCC", |
| "weight_fraction": 0.02220337086881674 |
| }, |
| { |
| "cas": "SMILES:C=Cc1ccccc1", |
| "weight_fraction": 0.07249529750202169 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B006-R3", |
| "block_id": "V2-B006", |
| "formula": [ |
| { |
| "cas": "SMILES:C=CC(C)(CCC=C(C)C)OC(=O)C(C)C", |
| "weight_fraction": 0.18134885377743593 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1", |
| "weight_fraction": 0.07795887910802006 |
| }, |
| { |
| "cas": "5989-27-5", |
| "weight_fraction": 0.1499218908932576 |
| }, |
| { |
| "cas": "NATURAL:68916-26-7", |
| "weight_fraction": 0.27671192925931315 |
| }, |
| { |
| "cas": "100-51-6", |
| "weight_fraction": 0.10617571208194618 |
| }, |
| { |
| "cas": "60-12-8", |
| "weight_fraction": 0.018516094006481833 |
| }, |
| { |
| "cas": "99-50-3", |
| "weight_fraction": 0.18936664087354543 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B006-R4", |
| "block_id": "V2-B006", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C)CCOC(=O)c1ccccc1O", |
| "weight_fraction": 0.01195392501717803 |
| }, |
| { |
| "cas": "SMILES:C#CCO", |
| "weight_fraction": 0.1386232559459766 |
| }, |
| { |
| "cas": "SMILES:CC1OC1C1CCC2(C)OC2C1", |
| "weight_fraction": 0.07688653061865718 |
| }, |
| { |
| "cas": "115-95-7", |
| "weight_fraction": 0.17714774834402167 |
| }, |
| { |
| "cas": "SMILES:CC1=CC=C(C(C)C)CC1", |
| "weight_fraction": 0.18281747528380196 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O", |
| "weight_fraction": 0.13261660961617106 |
| }, |
| { |
| "cas": "120-51-4", |
| "weight_fraction": 0.11453197709410007 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCC(=O)O", |
| "weight_fraction": 0.16542247808009333 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B007-R1", |
| "block_id": "V2-B007", |
| "formula": [ |
| { |
| "cas": "SMILES:CC1=CC=C(C(C)C)CC1", |
| "weight_fraction": 0.12614589170390358 |
| }, |
| { |
| "cas": "127-42-4", |
| "weight_fraction": 0.11016727058365773 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)N(C)CC(=O)O", |
| "weight_fraction": 0.11010834864756495 |
| }, |
| { |
| "cas": "SMILES:CC(=O)CC(=O)c1ccccc1", |
| "weight_fraction": 0.1887370079309116 |
| }, |
| { |
| "cas": "SMILES:COC(C)=O", |
| "weight_fraction": 0.03979675099713002 |
| }, |
| { |
| "cas": "SMILES:CC(=O)c1cccs1", |
| "weight_fraction": 0.09331222750281681 |
| }, |
| { |
| "cas": "105-95-3", |
| "weight_fraction": 0.13707921148358324 |
| }, |
| { |
| "cas": "23696-85-7", |
| "weight_fraction": 0.11995654989354297 |
| }, |
| { |
| "cas": "507-70-0", |
| "weight_fraction": 0.07469674125688905 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B007-R2", |
| "block_id": "V2-B007", |
| "formula": [ |
| { |
| "cas": "SMILES:COC(=O)Cc1ccccc1", |
| "weight_fraction": 0.07558425471723021 |
| }, |
| { |
| "cas": "SMILES:CCC(C)CC(=O)O", |
| "weight_fraction": 0.11732765265395317 |
| }, |
| { |
| "cas": "928-96-1", |
| "weight_fraction": 0.019223308573889094 |
| }, |
| { |
| "cas": "SMILES:O=COCCc1ccccc1", |
| "weight_fraction": 0.06928250669929027 |
| }, |
| { |
| "cas": "112-44-7", |
| "weight_fraction": 0.213795724737585 |
| }, |
| { |
| "cas": "515-03-7", |
| "weight_fraction": 0.1182705727270674 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1", |
| "weight_fraction": 0.023857952310418585 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CCC", |
| "weight_fraction": 0.20636236490933016 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccccc1)C(=O)O", |
| "weight_fraction": 0.15629566267123604 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B007-R3", |
| "block_id": "V2-B007", |
| "formula": [ |
| { |
| "cas": "SMILES:C=C(C)CCCC(C)CCOC(=O)CC", |
| "weight_fraction": 0.13325006560757777 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC1(C)CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C", |
| "weight_fraction": 0.0932996290664876 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)C=Cc1ccccc1", |
| "weight_fraction": 0.034239631148807 |
| }, |
| { |
| "cas": "SMILES:CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C", |
| "weight_fraction": 0.10682722378284057 |
| }, |
| { |
| "cas": "SMILES:CCCCCC(=O)OCC(C)C", |
| "weight_fraction": 0.08388883687160134 |
| }, |
| { |
| "cas": "76-49-3", |
| "weight_fraction": 0.020080261855359213 |
| }, |
| { |
| "cas": "SMILES:CCCC(C)=O", |
| "weight_fraction": 0.06822962340182101 |
| }, |
| { |
| "cas": "104-67-6", |
| "weight_fraction": 0.16716070173867778 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC1CC2CCC1(C)C2(C)C", |
| "weight_fraction": 0.08287006022210104 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CC(C)C", |
| "weight_fraction": 0.21015396630472652 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B007-R4", |
| "block_id": "V2-B007", |
| "formula": [ |
| { |
| "cas": "NATURAL:8016-37-3", |
| "weight_fraction": 0.6679669423002708 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(C)C", |
| "weight_fraction": 0.008264280504511229 |
| }, |
| { |
| "cas": "SMILES:O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO", |
| "weight_fraction": 0.025164341015500257 |
| }, |
| { |
| "cas": "NATURAL:8007-01-0", |
| "weight_fraction": 0.2986044361797176 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B008-R1", |
| "block_id": "V2-B008", |
| "formula": [ |
| { |
| "cas": "SMILES:OC[C@@H](O)C(O)[C@@H](O)CO", |
| "weight_fraction": 0.1349289479833503 |
| }, |
| { |
| "cas": "928-97-2", |
| "weight_fraction": 0.28097017545100056 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)CC(C)C", |
| "weight_fraction": 0.08273158550341962 |
| }, |
| { |
| "cas": "SMILES:O=C1OCc2ccccc21", |
| "weight_fraction": 0.126587626787612 |
| }, |
| { |
| "cas": "SMILES:CC(C)C(=O)OCCc1ccccc1", |
| "weight_fraction": 0.02630539920968905 |
| }, |
| { |
| "cas": "SMILES:CC(C)CC(O)CC(C)C", |
| "weight_fraction": 0.238221991119532 |
| }, |
| { |
| "cas": "24851-98-7", |
| "weight_fraction": 0.01977707777505822 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(CO)cc1", |
| "weight_fraction": 0.09047719617033827 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B008-R2", |
| "block_id": "V2-B008", |
| "formula": [ |
| { |
| "cas": "4602-84-0", |
| "weight_fraction": 0.027156774177459996 |
| }, |
| { |
| "cas": "SMILES:C=C(C)C1CC=C(C)C(=O)C1", |
| "weight_fraction": 0.02021542831501767 |
| }, |
| { |
| "cas": "600-18-0", |
| "weight_fraction": 0.27781808382791123 |
| }, |
| { |
| "cas": "150-78-7", |
| "weight_fraction": 0.13703619429757108 |
| }, |
| { |
| "cas": "SMILES:CCCCCC#CC(=O)OC", |
| "weight_fraction": 0.1941522492185338 |
| }, |
| { |
| "cas": "SMILES:CC(C)CC(=O)OCc1ccccc1", |
| "weight_fraction": 0.03539969189131758 |
| }, |
| { |
| "cas": "SMILES:CC(C)=CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3", |
| "weight_fraction": 0.05300068366464308 |
| }, |
| { |
| "cas": "33704-61-9", |
| "weight_fraction": 0.06464682417501591 |
| }, |
| { |
| "cas": "2244-16-8", |
| "weight_fraction": 0.19057407043252983 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B008-R3", |
| "block_id": "V2-B008", |
| "formula": [ |
| { |
| "cas": "120-57-0", |
| "weight_fraction": 0.09498139862636312 |
| }, |
| { |
| "cas": "140-11-4", |
| "weight_fraction": 0.17187772151463998 |
| }, |
| { |
| "cas": "SMILES:CC(=O)c1ccc(Cl)cc1", |
| "weight_fraction": 0.057766226246675836 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OCC=Cc1ccccc1", |
| "weight_fraction": 0.2788612753599553 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCC(=O)OC", |
| "weight_fraction": 0.09111476814279995 |
| }, |
| { |
| "cas": "SMILES:C1=CC(=CC=C1CO)O", |
| "weight_fraction": 0.19717439109860982 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC", |
| "weight_fraction": 0.01868513112540442 |
| }, |
| { |
| "cas": "SMILES:C=Cc1ccc(O)c(OC)c1", |
| "weight_fraction": 0.08953908788555147 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B008-R4", |
| "block_id": "V2-B008", |
| "formula": [ |
| { |
| "cas": "60-12-8", |
| "weight_fraction": 0.06974737096257187 |
| }, |
| { |
| "cas": "SMILES:CC(CC=O)CCCC(C)(C)O", |
| "weight_fraction": 0.2803680539712498 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCC(=O)OC(C)C", |
| "weight_fraction": 0.09007491259020489 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CCC", |
| "weight_fraction": 0.11058815049089245 |
| }, |
| { |
| "cas": "SMILES:COc1cccc(C)c1", |
| "weight_fraction": 0.07781130267919481 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)OC", |
| "weight_fraction": 0.010420737565062706 |
| }, |
| { |
| "cas": "SMILES:COc1cc(C)ccc1O", |
| "weight_fraction": 0.05729671216583857 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", |
| "weight_fraction": 0.0787140710863965 |
| }, |
| { |
| "cas": "SMILES:CC(O)CO", |
| "weight_fraction": 0.06745085941331806 |
| }, |
| { |
| "cas": "SMILES:CCC(C)OC(C)=O", |
| "weight_fraction": 0.15752782907527038 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B009-R1", |
| "block_id": "V2-B009", |
| "formula": [ |
| { |
| "cas": "SMILES:CC1CCC(C(C)C)CC1", |
| "weight_fraction": 0.1607638813552253 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.1379847339566774 |
| }, |
| { |
| "cas": "SMILES:CCCc1ccc(OC)cc1", |
| "weight_fraction": 0.33483210097527755 |
| }, |
| { |
| "cas": "16409-43-1", |
| "weight_fraction": 0.0467971194730854 |
| }, |
| { |
| "cas": "123-72-8", |
| "weight_fraction": 0.31962216423973444 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B009-R2", |
| "block_id": "V2-B009", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCC=O", |
| "weight_fraction": 0.2695451495192903 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCCOCCO", |
| "weight_fraction": 0.28140710764381227 |
| }, |
| { |
| "cas": "SMILES:COc1cccc(C)c1", |
| "weight_fraction": 0.346816440326267 |
| }, |
| { |
| "cas": "SMILES:CCC(=O)CC", |
| "weight_fraction": 0.1022313025106304 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B009-R3", |
| "block_id": "V2-B009", |
| "formula": [ |
| { |
| "cas": "1335-46-2", |
| "weight_fraction": 0.13156185077550397 |
| }, |
| { |
| "cas": "SMILES:Cc1ccnc(C)c1", |
| "weight_fraction": 0.29868280447382445 |
| }, |
| { |
| "cas": "SMILES:C=C(C)C=O", |
| "weight_fraction": 0.0418529874036963 |
| }, |
| { |
| "cas": "SMILES:COC(=O)CCc1ccccc1", |
| "weight_fraction": 0.2095974128533094 |
| }, |
| { |
| "cas": "64-17-5", |
| "weight_fraction": 0.14866424865276506 |
| }, |
| { |
| "cas": "SMILES:C=CCc1ccc(OC)c(OC)c1", |
| "weight_fraction": 0.16964069584090072 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B009-R4", |
| "block_id": "V2-B009", |
| "formula": [ |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccc(O)cc1)C(=O)O", |
| "weight_fraction": 0.20576909854078176 |
| }, |
| { |
| "cas": "SMILES:CCC(C)CN", |
| "weight_fraction": 0.30436083840507905 |
| }, |
| { |
| "cas": "93-58-3", |
| "weight_fraction": 0.2837601049358116 |
| }, |
| { |
| "cas": "SMILES:CC(=O)CC(C)C", |
| "weight_fraction": 0.20610995811832764 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B010-R1", |
| "block_id": "V2-B010", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(=O)OC(C)C", |
| "weight_fraction": 0.16057967184840782 |
| }, |
| { |
| "cas": "SMILES:O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1", |
| "weight_fraction": 0.2948903454293287 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(C(C)(C)C)c(O)c1", |
| "weight_fraction": 0.11774984601647649 |
| }, |
| { |
| "cas": "111-79-5", |
| "weight_fraction": 0.3501883860492585 |
| }, |
| { |
| "cas": "SMILES:CC(CC=O)CCCC(C)(C)O", |
| "weight_fraction": 0.07659175065652848 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B010-R2", |
| "block_id": "V2-B010", |
| "formula": [ |
| { |
| "cas": "89-43-0", |
| "weight_fraction": 0.24242660443814987 |
| }, |
| { |
| "cas": "713-95-1", |
| "weight_fraction": 0.24802171821278562 |
| }, |
| { |
| "cas": "SMILES:CCC(=O)OCCC(C)C", |
| "weight_fraction": 0.36207341011709915 |
| }, |
| { |
| "cas": "SMILES:CCCCCC1CCC(=O)O1", |
| "weight_fraction": 0.14747826723196547 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B010-R3", |
| "block_id": "V2-B010", |
| "formula": [ |
| { |
| "cas": "SMILES:N[C@@H](CS)C(=O)O", |
| "weight_fraction": 0.10444758926708045 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(C)cc1", |
| "weight_fraction": 0.23986271584688187 |
| }, |
| { |
| "cas": "SMILES:CCCCC(=O)CC", |
| "weight_fraction": 0.2937726497212245 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)OC", |
| "weight_fraction": 0.3619170451648132 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B010-R4", |
| "block_id": "V2-B010", |
| "formula": [ |
| { |
| "cas": "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", |
| "weight_fraction": 0.20279902051522772 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)c1ccccc1", |
| "weight_fraction": 0.22696450264421397 |
| }, |
| { |
| "cas": "SMILES:C=CCCC(C)=O", |
| "weight_fraction": 0.36079726736292533 |
| }, |
| { |
| "cas": "6485-40-1", |
| "weight_fraction": 0.20943920947763295 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B011-R1", |
| "block_id": "V2-B011", |
| "formula": [ |
| { |
| "cas": "SMILES:O=C1OCc2ccccc21", |
| "weight_fraction": 0.11635204691299383 |
| }, |
| { |
| "cas": "141-25-3", |
| "weight_fraction": 0.26206899982640514 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1OC", |
| "weight_fraction": 0.32372638680751975 |
| }, |
| { |
| "cas": "2216-51-5", |
| "weight_fraction": 0.04094537749725202 |
| }, |
| { |
| "cas": "112-44-7", |
| "weight_fraction": 0.25690718895582926 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B011-R2", |
| "block_id": "V2-B011", |
| "formula": [ |
| { |
| "cas": "120-57-0", |
| "weight_fraction": 0.22533585127851952 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)OC", |
| "weight_fraction": 0.2533489297981163 |
| }, |
| { |
| "cas": "SMILES:CCC(C)CN", |
| "weight_fraction": 0.3194817389695158 |
| }, |
| { |
| "cas": "110-44-1", |
| "weight_fraction": 0.20183347995384837 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B011-R3", |
| "block_id": "V2-B011", |
| "formula": [ |
| { |
| "cas": "SMILES:Cc1cnccn1", |
| "weight_fraction": 0.2174807914155718 |
| }, |
| { |
| "cas": "1222-05-5", |
| "weight_fraction": 0.016900768820654527 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.3582691830072237 |
| }, |
| { |
| "cas": "SMILES:CC=Cc1ccc(OC(C)=O)c(OC)c1", |
| "weight_fraction": 0.15545131466021095 |
| }, |
| { |
| "cas": "562-74-3", |
| "weight_fraction": 0.25189794209633903 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B011-R4", |
| "block_id": "V2-B011", |
| "formula": [ |
| { |
| "cas": "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", |
| "weight_fraction": 0.08236151750085116 |
| }, |
| { |
| "cas": "SMILES:O=C(Cc1ccccc1)Cc1ccccc1", |
| "weight_fraction": 0.31365192471620357 |
| }, |
| { |
| "cas": "SMILES:CC(C)[C@H](N)C(=O)O", |
| "weight_fraction": 0.03194216335107628 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(CO)cc1", |
| "weight_fraction": 0.2865144711857902 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)N(C)CC(=O)O", |
| "weight_fraction": 0.2855299232460788 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B012-R1", |
| "block_id": "V2-B012", |
| "formula": [ |
| { |
| "cas": "140-67-0", |
| "weight_fraction": 0.08918988554386544 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1OC", |
| "weight_fraction": 0.1399818103496343 |
| }, |
| { |
| "cas": "SMILES:O=C(O)CCC(=O)O", |
| "weight_fraction": 0.09445206445645783 |
| }, |
| { |
| "cas": "127-41-3", |
| "weight_fraction": 0.07302187932166722 |
| }, |
| { |
| "cas": "SMILES:C(CCC(=O)O)CC(=O)O", |
| "weight_fraction": 0.01855130876559987 |
| }, |
| { |
| "cas": "104-55-2", |
| "weight_fraction": 0.05253449869712075 |
| }, |
| { |
| "cas": "SMILES:C1CNCCN1", |
| "weight_fraction": 0.21703485364397337 |
| }, |
| { |
| "cas": "SMILES:NC(Cc1ccccc1)C(=O)O", |
| "weight_fraction": 0.20214343441913332 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(C)=O", |
| "weight_fraction": 0.11309026480254795 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B012-R2", |
| "block_id": "V2-B012", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(=O)OC1CC2CCC1(C)C2(C)C", |
| "weight_fraction": 0.15400752231601442 |
| }, |
| { |
| "cas": "2244-16-8", |
| "weight_fraction": 0.08225058036601629 |
| }, |
| { |
| "cas": "SMILES:CCCSCCC", |
| "weight_fraction": 0.0362384222531619 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1-c1ccccc1", |
| "weight_fraction": 0.2127510061371368 |
| }, |
| { |
| "cas": "SMILES:CC(C)=CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3", |
| "weight_fraction": 0.2079973163474117 |
| }, |
| { |
| "cas": "SMILES:NC(=O)CC[C@H](N)C(=O)O", |
| "weight_fraction": 0.189343652457642 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccc(O)cc1)C(=O)O", |
| "weight_fraction": 0.11741150012261703 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B012-R3", |
| "block_id": "V2-B012", |
| "formula": [ |
| { |
| "cas": "SMILES:CNc1ccccc1C(=O)OC", |
| "weight_fraction": 0.050042656366560787 |
| }, |
| { |
| "cas": "SMILES:COc1cc(C=O)ccc1O", |
| "weight_fraction": 0.18658531403326248 |
| }, |
| { |
| "cas": "SMILES:O=COCCc1ccccc1", |
| "weight_fraction": 0.03918191033905232 |
| }, |
| { |
| "cas": "SMILES:CC1=CCC2CC1C2(C)C", |
| "weight_fraction": 0.10828868183989067 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCOC(C)=O", |
| "weight_fraction": 0.20148140478621 |
| }, |
| { |
| "cas": "541-91-3", |
| "weight_fraction": 0.01461851561312948 |
| }, |
| { |
| "cas": "7212-44-4", |
| "weight_fraction": 0.15670762684367606 |
| }, |
| { |
| "cas": "105-86-2", |
| "weight_fraction": 0.16359279152415374 |
| }, |
| { |
| "cas": "112-44-7", |
| "weight_fraction": 0.07950109865406454 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B012-R4", |
| "block_id": "V2-B012", |
| "formula": [ |
| { |
| "cas": "SMILES:CCC(C)C(N)C(=O)O", |
| "weight_fraction": 0.15019841400166792 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CCCCCCCCC(=O)OCC", |
| "weight_fraction": 0.09303712048511173 |
| }, |
| { |
| "cas": "515-69-5", |
| "weight_fraction": 0.20552616894060596 |
| }, |
| { |
| "cas": "SMILES:C=CCCCCCCCCC(=O)OC", |
| "weight_fraction": 0.03560652164148069 |
| }, |
| { |
| "cas": "SMILES:CC(C)CCN", |
| "weight_fraction": 0.17607292258381857 |
| }, |
| { |
| "cas": "17283-81-7", |
| "weight_fraction": 0.20821994670581842 |
| }, |
| { |
| "cas": "97-54-1", |
| "weight_fraction": 0.13133890564149658 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B013-R1", |
| "block_id": "V2-B013", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCOC(=O)c1cc(O)c(O)c(O)c1", |
| "weight_fraction": 0.019415388509205402 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)c1ccccc1N", |
| "weight_fraction": 0.0012996876484693345 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.1795681713632187 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC(=O)OCC", |
| "weight_fraction": 0.010898169204532845 |
| }, |
| { |
| "cas": "SMILES:COC(=O)CCC(=O)OC", |
| "weight_fraction": 0.10674359259917696 |
| }, |
| { |
| "cas": "111-12-6", |
| "weight_fraction": 0.10757636889070059 |
| }, |
| { |
| "cas": "SMILES:CNc1ccccc1C(=O)OC", |
| "weight_fraction": 0.10693392186740396 |
| }, |
| { |
| "cas": "SMILES:C=CC=O", |
| "weight_fraction": 0.20549224459249757 |
| }, |
| { |
| "cas": "SMILES:CC(C)c1ccc(CO)cc1", |
| "weight_fraction": 0.20794717468276705 |
| }, |
| { |
| "cas": "SMILES:CCCOC(=O)c1ccc(O)cc1", |
| "weight_fraction": 0.054125280642027686 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B013-R2", |
| "block_id": "V2-B013", |
| "formula": [ |
| { |
| "cas": "NATURAL:8016-37-3", |
| "weight_fraction": 0.6455550429967689 |
| }, |
| { |
| "cas": "NATURAL:8007-01-0", |
| "weight_fraction": 0.1469984539647146 |
| }, |
| { |
| "cas": "SMILES:O=C(O)CC(O)C(=O)O", |
| "weight_fraction": 0.20744650303851667 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B013-R3", |
| "block_id": "V2-B013", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(O)CO", |
| "weight_fraction": 0.19085599933109734 |
| }, |
| { |
| "cas": "87-44-5", |
| "weight_fraction": 0.1271257113863196 |
| }, |
| { |
| "cas": "SMILES:CC1OC1C1CCC2(C)OC2C1", |
| "weight_fraction": 0.04869853208599823 |
| }, |
| { |
| "cas": "104-54-1", |
| "weight_fraction": 0.022116011036040224 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(=O)c1ccccc1", |
| "weight_fraction": 0.025404962030188584 |
| }, |
| { |
| "cas": "SMILES:CCCOC(=O)CCCCC(=O)OCCC", |
| "weight_fraction": 0.1718052067380683 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC1(C)CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C", |
| "weight_fraction": 0.20307793164466353 |
| }, |
| { |
| "cas": "SMILES:CC(CN)O", |
| "weight_fraction": 0.08587527557608868 |
| }, |
| { |
| "cas": "2216-51-5", |
| "weight_fraction": 0.12504037017153555 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B013-R4", |
| "block_id": "V2-B013", |
| "formula": [ |
| { |
| "cas": "SMILES:C=C(C)C1CC=C(C)C(=O)C1", |
| "weight_fraction": 0.03540695766580606 |
| }, |
| { |
| "cas": "SMILES:O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", |
| "weight_fraction": 0.1727366968851511 |
| }, |
| { |
| "cas": "123-35-3", |
| "weight_fraction": 0.07198536890185216 |
| }, |
| { |
| "cas": "SMILES:O=C(O)C(=O)O", |
| "weight_fraction": 0.11246632142189414 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(COC(C)=O)cc1", |
| "weight_fraction": 0.11676863603388754 |
| }, |
| { |
| "cas": "SMILES:CC1CCC(C(C)C)C(=O)C1", |
| "weight_fraction": 0.1852601865656168 |
| }, |
| { |
| "cas": "2244-16-8", |
| "weight_fraction": 0.08295002696772698 |
| }, |
| { |
| "cas": "75-07-0", |
| "weight_fraction": 0.0013388688708733238 |
| }, |
| { |
| "cas": "SMILES:CC(C)=CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3", |
| "weight_fraction": 0.20935842819196077 |
| }, |
| { |
| "cas": "SMILES:NC(Cc1ccccc1)C(=O)O", |
| "weight_fraction": 0.011728508495231159 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B014-R1", |
| "block_id": "V2-B014", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)OC", |
| "weight_fraction": 0.13640583136098505 |
| }, |
| { |
| "cas": "NATURAL:9000-78-6", |
| "weight_fraction": 0.8422996846861448 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCOC=O", |
| "weight_fraction": 0.021294483952870195 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B014-R2", |
| "block_id": "V2-B014", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCC(=O)OCc1ccccc1", |
| "weight_fraction": 0.1496462218113819 |
| }, |
| { |
| "cas": "SMILES:CC(CC=O)c1ccc(C(C)(C)C)cc1", |
| "weight_fraction": 0.11994924106892278 |
| }, |
| { |
| "cas": "SMILES:O=C1OCc2ccccc21", |
| "weight_fraction": 0.14970452076251645 |
| }, |
| { |
| "cas": "SMILES:OC[C@@H](O)C(O)[C@@H](O)CO", |
| "weight_fraction": 0.1236443413491395 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)OCC", |
| "weight_fraction": 0.24923428779749923 |
| }, |
| { |
| "cas": "SMILES:O=C1CCCCC1C1CCCCC1", |
| "weight_fraction": 0.15826383074034334 |
| }, |
| { |
| "cas": "128-50-7", |
| "weight_fraction": 0.04955755647019697 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B014-R3", |
| "block_id": "V2-B014", |
| "formula": [ |
| { |
| "cas": "SMILES:CCC(C)OC(C)=O", |
| "weight_fraction": 0.07960260124229004 |
| }, |
| { |
| "cas": "104-55-2", |
| "weight_fraction": 0.1731962615545917 |
| }, |
| { |
| "cas": "SMILES:Cc1ccccc1", |
| "weight_fraction": 0.0014944575052787457 |
| }, |
| { |
| "cas": "1222-05-5", |
| "weight_fraction": 0.054417757918479664 |
| }, |
| { |
| "cas": "6790-58-9", |
| "weight_fraction": 0.0981184855181858 |
| }, |
| { |
| "cas": "67-63-0", |
| "weight_fraction": 0.20098397284028685 |
| }, |
| { |
| "cas": "SMILES:COC(=O)CCc1ccccc1", |
| "weight_fraction": 0.22171613016230504 |
| }, |
| { |
| "cas": "SMILES:Cc1ccccc1C", |
| "weight_fraction": 0.16944593779008207 |
| }, |
| { |
| "cas": "19870-74-7", |
| "weight_fraction": 0.0010243954685000072 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B014-R4", |
| "block_id": "V2-B014", |
| "formula": [ |
| { |
| "cas": "140-39-6", |
| "weight_fraction": 0.022374355958222108 |
| }, |
| { |
| "cas": "SMILES:C=CCc1ccc(OC)c(OC)c1", |
| "weight_fraction": 0.20696897934448105 |
| }, |
| { |
| "cas": "SMILES:CC(=O)C(=O)O", |
| "weight_fraction": 0.02609444290062774 |
| }, |
| { |
| "cas": "SMILES:COc1cc(C)ccc1O", |
| "weight_fraction": 0.18899046018163057 |
| }, |
| { |
| "cas": "SMILES:C=C1C2CCC(C2)C1(C)C", |
| "weight_fraction": 0.22531879714520703 |
| }, |
| { |
| "cas": "SMILES:CCCCCC(=O)OC", |
| "weight_fraction": 0.02600970452201942 |
| }, |
| { |
| "cas": "SMILES:O=C1CCCCCN1", |
| "weight_fraction": 0.06269972354762449 |
| }, |
| { |
| "cas": "SMILES:CC(C)C=O", |
| "weight_fraction": 0.18300528645644984 |
| }, |
| { |
| "cas": "SMILES:CC(=O)c1ccc(Cl)cc1", |
| "weight_fraction": 0.03544188159056039 |
| }, |
| { |
| "cas": "SMILES:c1ccsc1", |
| "weight_fraction": 0.0230963683531775 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B015-R1", |
| "block_id": "V2-B015", |
| "formula": [ |
| { |
| "cas": "SMILES:NC(=O)C[C@H](N)C(=O)O", |
| "weight_fraction": 0.12791656205077104 |
| }, |
| { |
| "cas": "SMILES:NC(=O)CC[C@H](N)C(=O)O", |
| "weight_fraction": 0.06822708452216714 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCOC(C)=O", |
| "weight_fraction": 0.20889580876415698 |
| }, |
| { |
| "cas": "SMILES:CC(C)CCOC(=O)Cc1ccccc1", |
| "weight_fraction": 0.1509794204240304 |
| }, |
| { |
| "cas": "SMILES:O=C1CCc2ccccc2O1", |
| "weight_fraction": 0.17925019624534758 |
| }, |
| { |
| "cas": "SMILES:CCSSCC", |
| "weight_fraction": 0.16218404421295612 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](CC(=O)O)C(=O)O", |
| "weight_fraction": 0.048074268652365 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCC(=O)OC", |
| "weight_fraction": 0.039226102635095655 |
| }, |
| { |
| "cas": "SMILES:CC(C)N", |
| "weight_fraction": 0.01524651249310999 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B015-R2", |
| "block_id": "V2-B015", |
| "formula": [ |
| { |
| "cas": "7779-50-2", |
| "weight_fraction": 0.033830506971025645 |
| }, |
| { |
| "cas": "SMILES:CSCCC(=O)O", |
| "weight_fraction": 0.18327435315163365 |
| }, |
| { |
| "cas": "SMILES:CCC=O", |
| "weight_fraction": 0.20621377015264244 |
| }, |
| { |
| "cas": "104-54-1", |
| "weight_fraction": 0.20416435045028386 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCC(=O)O", |
| "weight_fraction": 0.196199363299797 |
| }, |
| { |
| "cas": "120-57-0", |
| "weight_fraction": 0.17631765597461732 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B015-R3", |
| "block_id": "V2-B015", |
| "formula": [ |
| { |
| "cas": "SMILES:C=CC(C)=O", |
| "weight_fraction": 0.07114791669793501 |
| }, |
| { |
| "cas": "SMILES:CCCN(CCC)CCC", |
| "weight_fraction": 0.03537216179820709 |
| }, |
| { |
| "cas": "SMILES:C=CCc1ccc(OC(C)=O)c(OC)c1", |
| "weight_fraction": 0.0762472155345591 |
| }, |
| { |
| "cas": "SMILES:CC(=O)C=O", |
| "weight_fraction": 0.12515536896949728 |
| }, |
| { |
| "cas": "105-95-3", |
| "weight_fraction": 0.03988503638600861 |
| }, |
| { |
| "cas": "5989-27-5", |
| "weight_fraction": 0.1796041717349369 |
| }, |
| { |
| "cas": "99-85-4", |
| "weight_fraction": 0.1251343324712194 |
| }, |
| { |
| "cas": "SMILES:CS(C)=O", |
| "weight_fraction": 0.2105285746038091 |
| }, |
| { |
| "cas": "SMILES:C=CCO", |
| "weight_fraction": 0.0015787851580040257 |
| }, |
| { |
| "cas": "115-95-7", |
| "weight_fraction": 0.1353464366458234 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B015-R4", |
| "block_id": "V2-B015", |
| "formula": [ |
| { |
| "cas": "SMILES:CSCCC(N)C(=O)O", |
| "weight_fraction": 0.2137045722805534 |
| }, |
| { |
| "cas": "SMILES:COc1cc(C=O)ccc1O", |
| "weight_fraction": 0.012202791388575062 |
| }, |
| { |
| "cas": "SMILES:CCCCCC#CC(=O)OC", |
| "weight_fraction": 0.019640504903454963 |
| }, |
| { |
| "cas": "SMILES:Cc1ccccc1", |
| "weight_fraction": 0.027870984002690346 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)OCC", |
| "weight_fraction": 0.1592993696687124 |
| }, |
| { |
| "cas": "SMILES:O=Cc1cccs1", |
| "weight_fraction": 0.014614546817527375 |
| }, |
| { |
| "cas": "121-34-6", |
| "weight_fraction": 0.162604603644556 |
| }, |
| { |
| "cas": "SMILES:C=Cc1ccc(O)c(OC)c1", |
| "weight_fraction": 0.1494186051197034 |
| }, |
| { |
| "cas": "928-96-1", |
| "weight_fraction": 0.1176909251657842 |
| }, |
| { |
| "cas": "SMILES:NC(CC(=O)O)C(=O)O", |
| "weight_fraction": 0.12295309700844276 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B016-R1", |
| "block_id": "V2-B016", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C=O)c1ccccc1", |
| "weight_fraction": 0.2502915263491713 |
| }, |
| { |
| "cas": "110-44-1", |
| "weight_fraction": 0.20169177628806645 |
| }, |
| { |
| "cas": "127-42-4", |
| "weight_fraction": 0.1655524776387835 |
| }, |
| { |
| "cas": "SMILES:CC(C)CC(=O)CC(C)C", |
| "weight_fraction": 0.14128329680904583 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)O", |
| "weight_fraction": 0.24118092291493287 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B016-R2", |
| "block_id": "V2-B016", |
| "formula": [ |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccccc1)C(=O)O", |
| "weight_fraction": 0.26008743702148635 |
| }, |
| { |
| "cas": "111-12-6", |
| "weight_fraction": 0.19967095940274468 |
| }, |
| { |
| "cas": "SMILES:C#CCO", |
| "weight_fraction": 0.1440990954314651 |
| }, |
| { |
| "cas": "SMILES:CC1CCC(C(C)C)C(OC(=O)c2ccccc2O)C1", |
| "weight_fraction": 0.20578579952009088 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(C=O)=Cc1ccccc1", |
| "weight_fraction": 0.190356708624213 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B016-R3", |
| "block_id": "V2-B016", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCC(=O)OCCC(C)C", |
| "weight_fraction": 0.27270171916692115 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCC", |
| "weight_fraction": 0.24800772413751093 |
| }, |
| { |
| "cas": "21145-77-7", |
| "weight_fraction": 0.19092648301554235 |
| }, |
| { |
| "cas": "SMILES:COC(C)=O", |
| "weight_fraction": 0.09956699708604488 |
| }, |
| { |
| "cas": "SMILES:C(CN)C(=O)O", |
| "weight_fraction": 0.18879707659398057 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B016-R4", |
| "block_id": "V2-B016", |
| "formula": [ |
| { |
| "cas": "928-96-1", |
| "weight_fraction": 0.21037304284333386 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](CS)C(=O)O", |
| "weight_fraction": 0.22428885082537497 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.245599005469641 |
| }, |
| { |
| "cas": "66068-84-6", |
| "weight_fraction": 0.1734458463253456 |
| }, |
| { |
| "cas": "78-70-6", |
| "weight_fraction": 0.1462932545363045 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B017-R1", |
| "block_id": "V2-B017", |
| "formula": [ |
| { |
| "cas": "117-98-6", |
| "weight_fraction": 0.3399877552328334 |
| }, |
| { |
| "cas": "SMILES:Cc1ccnc(C)c1", |
| "weight_fraction": 0.09215308321725477 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)OC", |
| "weight_fraction": 0.11934668227296732 |
| }, |
| { |
| "cas": "SMILES:CC(C)COC(=O)C(C)C", |
| "weight_fraction": 0.3061548760836138 |
| }, |
| { |
| "cas": "90-05-1", |
| "weight_fraction": 0.1423576031933306 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B017-R2", |
| "block_id": "V2-B017", |
| "formula": [ |
| { |
| "cas": "64-17-5", |
| "weight_fraction": 0.11393359631535847 |
| }, |
| { |
| "cas": "111-79-5", |
| "weight_fraction": 0.2529991512646385 |
| }, |
| { |
| "cas": "SMILES:CCC(=O)OCC=Cc1ccccc1", |
| "weight_fraction": 0.07518163703832052 |
| }, |
| { |
| "cas": "SMILES:COC(=O)c1ccccc1O", |
| "weight_fraction": 0.10665085769128915 |
| }, |
| { |
| "cas": "SMILES:CCCCC(CC)CO", |
| "weight_fraction": 0.15853423602107822 |
| }, |
| { |
| "cas": "SMILES:O=COCCc1ccccc1", |
| "weight_fraction": 0.2927005216693152 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B017-R3", |
| "block_id": "V2-B017", |
| "formula": [ |
| { |
| "cas": "SMILES:Cc1ccc(O)cc1", |
| "weight_fraction": 0.017881635922313437 |
| }, |
| { |
| "cas": "515-69-5", |
| "weight_fraction": 0.2293992309021827 |
| }, |
| { |
| "cas": "SMILES:O=C(O)CCC(=O)O", |
| "weight_fraction": 0.18657826881928477 |
| }, |
| { |
| "cas": "115-71-9", |
| "weight_fraction": 0.23764047815416248 |
| }, |
| { |
| "cas": "76-22-2", |
| "weight_fraction": 0.3285003862020566 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B017-R4", |
| "block_id": "V2-B017", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCC(C)=O", |
| "weight_fraction": 0.20775194130076804 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)N(C)CC(=O)O", |
| "weight_fraction": 0.18340617544841079 |
| }, |
| { |
| "cas": "100-51-6", |
| "weight_fraction": 0.33003833516410774 |
| }, |
| { |
| "cas": "97-54-1", |
| "weight_fraction": 0.10509106968303714 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CCCCCCCCC(=O)OCC", |
| "weight_fraction": 0.17371247840367643 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B018-R1", |
| "block_id": "V2-B018", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(=O)CC(C)C", |
| "weight_fraction": 0.10699827176110781 |
| }, |
| { |
| "cas": "SMILES:CC(C)CC(N)C(=O)O", |
| "weight_fraction": 0.08375251471153317 |
| }, |
| { |
| "cas": "SMILES:c1ccc(-c2ccccc2)cc1", |
| "weight_fraction": 0.009027330014010987 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CCCCCCCCC(=O)OCC", |
| "weight_fraction": 0.07656121870102112 |
| }, |
| { |
| "cas": "SMILES:CCCCC1CCC(=O)O1", |
| "weight_fraction": 0.23814675804567084 |
| }, |
| { |
| "cas": "SMILES:C1CCNCC1", |
| "weight_fraction": 0.19273644557011296 |
| }, |
| { |
| "cas": "SMILES:CC(O)CO", |
| "weight_fraction": 0.09376763375611084 |
| }, |
| { |
| "cas": "75-07-0", |
| "weight_fraction": 0.07005266781560293 |
| }, |
| { |
| "cas": "SMILES:O=C(O)C=CC(=O)O", |
| "weight_fraction": 0.02870183341823797 |
| }, |
| { |
| "cas": "SMILES:C=CCCCCCCCCC(=O)O", |
| "weight_fraction": 0.10025532620659135 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B018-R2", |
| "block_id": "V2-B018", |
| "formula": [ |
| { |
| "cas": "66068-84-6", |
| "weight_fraction": 0.1264701341474324 |
| }, |
| { |
| "cas": "SMILES:CCCCC(=O)O", |
| "weight_fraction": 0.11046549440086306 |
| }, |
| { |
| "cas": "SMILES:NCCCCC(N)C(=O)O", |
| "weight_fraction": 0.030161300362640184 |
| }, |
| { |
| "cas": "SMILES:CC1=CCC(C(C)C)C=C1", |
| "weight_fraction": 0.04768552199877102 |
| }, |
| { |
| "cas": "SMILES:CCCCCS", |
| "weight_fraction": 0.13814128235285167 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCCc1ccccc1", |
| "weight_fraction": 0.06024759597897563 |
| }, |
| { |
| "cas": "140-67-0", |
| "weight_fraction": 0.12581348586621893 |
| }, |
| { |
| "cas": "1335-46-2", |
| "weight_fraction": 0.014387114676833727 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1", |
| "weight_fraction": 0.08710413269386626 |
| }, |
| { |
| "cas": "99-50-3", |
| "weight_fraction": 0.2595239375215469 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B018-R3", |
| "block_id": "V2-B018", |
| "formula": [ |
| { |
| "cas": "600-18-0", |
| "weight_fraction": 0.06478560639656557 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(COC(C)=O)cc1", |
| "weight_fraction": 0.09661845364758533 |
| }, |
| { |
| "cas": "141-25-3", |
| "weight_fraction": 0.08243851438242958 |
| }, |
| { |
| "cas": "SMILES:C=CCCCCCCCCC(=O)OC", |
| "weight_fraction": 0.21795971993205385 |
| }, |
| { |
| "cas": "706-14-9", |
| "weight_fraction": 0.23667962161705597 |
| }, |
| { |
| "cas": "120-51-4", |
| "weight_fraction": 0.017707431350618346 |
| }, |
| { |
| "cas": "SMILES:O=C(OOC(=O)c1ccccc1)c1ccccc1", |
| "weight_fraction": 0.08049441944481531 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC", |
| "weight_fraction": 0.09241173719825499 |
| }, |
| { |
| "cas": "SMILES:C1=CC(=CC=C1CO)O", |
| "weight_fraction": 0.11090449603062111 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B018-R4", |
| "block_id": "V2-B018", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCOC(=O)c1ccc(O)cc1", |
| "weight_fraction": 0.08225657058499856 |
| }, |
| { |
| "cas": "104-54-1", |
| "weight_fraction": 0.18169709185403973 |
| }, |
| { |
| "cas": "SMILES:c1ccsc1", |
| "weight_fraction": 0.07504939100904329 |
| }, |
| { |
| "cas": "SMILES:CC(CC=O)CCCC(C)(C)O", |
| "weight_fraction": 0.10683848519522013 |
| }, |
| { |
| "cas": "SMILES:O=C(O)C(=O)CO", |
| "weight_fraction": 0.01687666319573914 |
| }, |
| { |
| "cas": "81-14-1", |
| "weight_fraction": 0.04697271952438066 |
| }, |
| { |
| "cas": "SMILES:CC(C)=CCC[C@H](C)CCO", |
| "weight_fraction": 0.12587055247970375 |
| }, |
| { |
| "cas": "SMILES:O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O", |
| "weight_fraction": 0.11732260336762883 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)O", |
| "weight_fraction": 0.24711592278924585 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B019-R1", |
| "block_id": "V2-B019", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(O)C(=O)O", |
| "weight_fraction": 0.06470175977088863 |
| }, |
| { |
| "cas": "SMILES:CCCOC(=O)c1cc(O)c(O)c(O)c1", |
| "weight_fraction": 0.2848857439779484 |
| }, |
| { |
| "cas": "112-44-7", |
| "weight_fraction": 0.2468456657902733 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)OCC", |
| "weight_fraction": 0.21692973667313564 |
| }, |
| { |
| "cas": "SMILES:O=Cc1ccco1", |
| "weight_fraction": 0.18663709378775395 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B019-R2", |
| "block_id": "V2-B019", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C)CC(N)C(=O)O", |
| "weight_fraction": 0.2224779029913769 |
| }, |
| { |
| "cas": "SMILES:CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C", |
| "weight_fraction": 0.20757657381632763 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)c1ccc(O)cc1", |
| "weight_fraction": 0.27764348487487933 |
| }, |
| { |
| "cas": "119-64-2", |
| "weight_fraction": 0.06504901563320421 |
| }, |
| { |
| "cas": "SMILES:COC(=O)CCC(=O)OC", |
| "weight_fraction": 0.227253022684212 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B019-R3", |
| "block_id": "V2-B019", |
| "formula": [ |
| { |
| "cas": "SMILES:NC(=O)CC[C@H](N)C(=O)O", |
| "weight_fraction": 0.2510128501399851 |
| }, |
| { |
| "cas": "90-05-1", |
| "weight_fraction": 0.27091905823528895 |
| }, |
| { |
| "cas": "99-85-4", |
| "weight_fraction": 0.07367735172090764 |
| }, |
| { |
| "cas": "SMILES:CC(C)=CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3", |
| "weight_fraction": 0.12673970568576973 |
| }, |
| { |
| "cas": "SMILES:CC1=C(O)C(=O)CC1", |
| "weight_fraction": 0.2776510342180486 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B019-R4", |
| "block_id": "V2-B019", |
| "formula": [ |
| { |
| "cas": "515-69-5", |
| "weight_fraction": 0.055799668488797145 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", |
| "weight_fraction": 0.17667909376872915 |
| }, |
| { |
| "cas": "SMILES:CC(C)C[C@H](N)C(=O)O", |
| "weight_fraction": 0.27604963158389245 |
| }, |
| { |
| "cas": "SMILES:CCC(C)=O", |
| "weight_fraction": 0.25049546222315894 |
| }, |
| { |
| "cas": "SMILES:CC(C)COC(=O)C(C)C", |
| "weight_fraction": 0.2409761439354224 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B020-R1", |
| "block_id": "V2-B020", |
| "formula": [ |
| { |
| "cas": "107-75-5", |
| "weight_fraction": 0.26154237693036914 |
| }, |
| { |
| "cas": "SMILES:CCCCN", |
| "weight_fraction": 0.26630497468412023 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC1(C)CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C", |
| "weight_fraction": 0.10066352476660174 |
| }, |
| { |
| "cas": "106-24-1", |
| "weight_fraction": 0.21258714672118142 |
| }, |
| { |
| "cas": "19870-74-7", |
| "weight_fraction": 0.15890197689772745 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B020-R2", |
| "block_id": "V2-B020", |
| "formula": [ |
| { |
| "cas": "SMILES:CCC(C)=O", |
| "weight_fraction": 0.1666166429619571 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCCC(C)C", |
| "weight_fraction": 0.0855013155346553 |
| }, |
| { |
| "cas": "SMILES:CC(C)=CCCC(C)CC=O", |
| "weight_fraction": 0.22627082698219528 |
| }, |
| { |
| "cas": "SMILES:CCOCC", |
| "weight_fraction": 0.2516181818606317 |
| }, |
| { |
| "cas": "89-86-1", |
| "weight_fraction": 0.2699930326605607 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B020-R3", |
| "block_id": "V2-B020", |
| "formula": [ |
| { |
| "cas": "SMILES:c1ccc(Cc2ccccc2)cc1", |
| "weight_fraction": 0.010465482376151782 |
| }, |
| { |
| "cas": "SMILES:CCCOC(=O)CC", |
| "weight_fraction": 0.14192740877648985 |
| }, |
| { |
| "cas": "106-22-9", |
| "weight_fraction": 0.29646982154175366 |
| }, |
| { |
| "cas": "SMILES:CC(C)COC(=O)C(C)C", |
| "weight_fraction": 0.29009928907400007 |
| }, |
| { |
| "cas": "SMILES:C=C(C)C=O", |
| "weight_fraction": 0.2610379982316048 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B020-R4", |
| "block_id": "V2-B020", |
| "formula": [ |
| { |
| "cas": "105-86-2", |
| "weight_fraction": 0.08783947428764162 |
| }, |
| { |
| "cas": "674-86-6", |
| "weight_fraction": 0.27817715649732155 |
| }, |
| { |
| "cas": "111-12-6", |
| "weight_fraction": 0.1862425649303356 |
| }, |
| { |
| "cas": "SMILES:C=CCc1ccc(OC)c(OC)c1", |
| "weight_fraction": 0.16291999558429818 |
| }, |
| { |
| "cas": "SMILES:CCC(=O)OCCC(C)C", |
| "weight_fraction": 0.28482080870040305 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B021-R1", |
| "block_id": "V2-B021", |
| "formula": [ |
| { |
| "cas": "SMILES:CCC(C)CN", |
| "weight_fraction": 0.060228310908816515 |
| }, |
| { |
| "cas": "104-67-6", |
| "weight_fraction": 0.05395673229765739 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCC(=O)OCCCC", |
| "weight_fraction": 0.20576823145392023 |
| }, |
| { |
| "cas": "127-41-3", |
| "weight_fraction": 0.24390649936860825 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(OC(=O)C(C)C)cc1", |
| "weight_fraction": 0.21186340791995767 |
| }, |
| { |
| "cas": "7779-50-2", |
| "weight_fraction": 0.015123531431103851 |
| }, |
| { |
| "cas": "600-18-0", |
| "weight_fraction": 0.07850996374687094 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC(=O)OC", |
| "weight_fraction": 0.13064332287306513 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B021-R2", |
| "block_id": "V2-B021", |
| "formula": [ |
| { |
| "cas": "NATURAL:8006-87-9", |
| "weight_fraction": 0.43212087098555557 |
| }, |
| { |
| "cas": "NATURAL:8014-17-3", |
| "weight_fraction": 0.5146525869899272 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCC(=O)O", |
| "weight_fraction": 0.05322654202451726 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B021-R3", |
| "block_id": "V2-B021", |
| "formula": [ |
| { |
| "cas": "SMILES:O=C(Cc1ccccc1)Cc1ccccc1", |
| "weight_fraction": 0.14479626058913944 |
| }, |
| { |
| "cas": "79-69-6", |
| "weight_fraction": 0.12086897847647257 |
| }, |
| { |
| "cas": "SMILES:CCCCCC(C)=O", |
| "weight_fraction": 0.03770854898132434 |
| }, |
| { |
| "cas": "SMILES:C=C(C)OC(C)=O", |
| "weight_fraction": 0.06948426525680775 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC", |
| "weight_fraction": 0.02143355704453483 |
| }, |
| { |
| "cas": "123-11-5", |
| "weight_fraction": 0.19194739134525457 |
| }, |
| { |
| "cas": "SMILES:CCCC1CCC(=O)O1", |
| "weight_fraction": 0.033015139618023506 |
| }, |
| { |
| "cas": "706-14-9", |
| "weight_fraction": 0.04262885359432311 |
| }, |
| { |
| "cas": "SMILES:CC(=O)c1ccc(Cl)cc1", |
| "weight_fraction": 0.09533909727947706 |
| }, |
| { |
| "cas": "SMILES:CC(C)=C1CCC(C)CC1=O", |
| "weight_fraction": 0.24277790781464292 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B021-R4", |
| "block_id": "V2-B021", |
| "formula": [ |
| { |
| "cas": "99-96-7", |
| "weight_fraction": 0.021286591962665337 |
| }, |
| { |
| "cas": "SMILES:CCCOC(=O)CCCCC(=O)OCCC", |
| "weight_fraction": 0.07685141049787651 |
| }, |
| { |
| "cas": "120-51-4", |
| "weight_fraction": 0.021266193585388372 |
| }, |
| { |
| "cas": "1222-05-5", |
| "weight_fraction": 0.24494695732007207 |
| }, |
| { |
| "cas": "SMILES:CCCN(CCC)CCC", |
| "weight_fraction": 0.06641547832882713 |
| }, |
| { |
| "cas": "SMILES:CC(C)CC(O)CC(C)C", |
| "weight_fraction": 0.08899533697732728 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(O)c(C)c1", |
| "weight_fraction": 0.22348375146182664 |
| }, |
| { |
| "cas": "SMILES:COc1cc(C=O)ccc1O", |
| "weight_fraction": 0.17447125824913748 |
| }, |
| { |
| "cas": "SMILES:COc1cccc(OC)c1O", |
| "weight_fraction": 0.031139549960081437 |
| }, |
| { |
| "cas": "141-25-3", |
| "weight_fraction": 0.05114347165679769 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B022-R1", |
| "block_id": "V2-B022", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C)c1cccc(C(C)C)c1O", |
| "weight_fraction": 0.07306544207395926 |
| }, |
| { |
| "cas": "99-50-3", |
| "weight_fraction": 0.09900988176880442 |
| }, |
| { |
| "cas": "SMILES:CCC(C)CN", |
| "weight_fraction": 0.21828547383175778 |
| }, |
| { |
| "cas": "SMILES:CCNCC", |
| "weight_fraction": 0.013716023432895083 |
| }, |
| { |
| "cas": "SMILES:CCCN(CCC)CCC", |
| "weight_fraction": 0.2302112282525864 |
| }, |
| { |
| "cas": "SMILES:C=CC(C)=O", |
| "weight_fraction": 0.14047533969331868 |
| }, |
| { |
| "cas": "713-95-1", |
| "weight_fraction": 0.18445482189641096 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCC(=O)OC(C)C", |
| "weight_fraction": 0.02997710976697557 |
| }, |
| { |
| "cas": "SMILES:O=C(Cc1ccccc1)Cc1ccccc1", |
| "weight_fraction": 0.0108046792832917 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B022-R2", |
| "block_id": "V2-B022", |
| "formula": [ |
| { |
| "cas": "SMILES:COC(=O)CC(=O)OC", |
| "weight_fraction": 0.03357114008829702 |
| }, |
| { |
| "cas": "515-03-7", |
| "weight_fraction": 0.17215018626612666 |
| }, |
| { |
| "cas": "SMILES:CCCCCC(=O)OCC(C)C", |
| "weight_fraction": 0.005189571954110071 |
| }, |
| { |
| "cas": "SMILES:Cc1ccccc1", |
| "weight_fraction": 0.009208615833562011 |
| }, |
| { |
| "cas": "104-55-2", |
| "weight_fraction": 0.13547664567302634 |
| }, |
| { |
| "cas": "SMILES:CC(C)(C)C1CCC(=O)CC1", |
| "weight_fraction": 0.22321622953589854 |
| }, |
| { |
| "cas": "SMILES:COC(=O)CCC(=O)OC", |
| "weight_fraction": 0.03848023880486432 |
| }, |
| { |
| "cas": "SMILES:CC1CCCC2(C)CCCCC12O", |
| "weight_fraction": 0.1564276845886967 |
| }, |
| { |
| "cas": "SMILES:CC1CCC(C(C)C)C(=O)C1", |
| "weight_fraction": 0.2262796872554183 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B022-R3", |
| "block_id": "V2-B022", |
| "formula": [ |
| { |
| "cas": "SMILES:Cc1cncc(C)n1", |
| "weight_fraction": 0.21973988781451376 |
| }, |
| { |
| "cas": "NATURAL:8007-35-0", |
| "weight_fraction": 0.4185450996380839 |
| }, |
| { |
| "cas": "NATURAL:8007-01-0", |
| "weight_fraction": 0.3617150125474024 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B022-R4", |
| "block_id": "V2-B022", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C)CN", |
| "weight_fraction": 0.02508776551009723 |
| }, |
| { |
| "cas": "SMILES:CC(CC=O)CCCC(C)(C)O", |
| "weight_fraction": 0.01626894464115837 |
| }, |
| { |
| "cas": "2216-51-5", |
| "weight_fraction": 0.10116010713570726 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(C)cc1", |
| "weight_fraction": 0.11429191997601258 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccc(O)cc1)C(=O)O", |
| "weight_fraction": 0.19154487825855745 |
| }, |
| { |
| "cas": "SMILES:CC1=CC=C(C(C)C)CC1", |
| "weight_fraction": 0.10390589626530992 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCOC(C)=O", |
| "weight_fraction": 0.08509743712966045 |
| }, |
| { |
| "cas": "5392-40-5", |
| "weight_fraction": 0.2105438179060156 |
| }, |
| { |
| "cas": "105-87-3", |
| "weight_fraction": 0.07597811602814632 |
| }, |
| { |
| "cas": "100-52-7", |
| "weight_fraction": 0.07612111714933463 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B023-R1", |
| "block_id": "V2-B023", |
| "formula": [ |
| { |
| "cas": "SMILES:NC(=O)CC[C@H](N)C(=O)O", |
| "weight_fraction": 0.033070623985722435 |
| }, |
| { |
| "cas": "SMILES:C=C(C)C(=O)OCC", |
| "weight_fraction": 0.2559835697819418 |
| }, |
| { |
| "cas": "SMILES:C=CCc1ccc(OC)c(OC)c1", |
| "weight_fraction": 0.14966692957796418 |
| }, |
| { |
| "cas": "33704-61-9", |
| "weight_fraction": 0.18549030016564347 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)N(C)CC(=O)O", |
| "weight_fraction": 0.3757885764887281 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B023-R2", |
| "block_id": "V2-B023", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(CC=O)CCCC(C)(C)O", |
| "weight_fraction": 0.17574674274601765 |
| }, |
| { |
| "cas": "SMILES:CCCOC=O", |
| "weight_fraction": 0.30275514572661943 |
| }, |
| { |
| "cas": "140-11-4", |
| "weight_fraction": 0.02431493701198751 |
| }, |
| { |
| "cas": "23696-85-7", |
| "weight_fraction": 0.26146501163672947 |
| }, |
| { |
| "cas": "SMILES:COc1cc(C(C)=O)ccc1O", |
| "weight_fraction": 0.2357181628786459 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B023-R3", |
| "block_id": "V2-B023", |
| "formula": [ |
| { |
| "cas": "SMILES:CCOC(=O)c1ccccc1", |
| "weight_fraction": 0.3104978192705578 |
| }, |
| { |
| "cas": "2244-16-8", |
| "weight_fraction": 0.197798901586483 |
| }, |
| { |
| "cas": "SMILES:O=C(O)CC(O)C(=O)O", |
| "weight_fraction": 0.20523857500579534 |
| }, |
| { |
| "cas": "SMILES:CCNCC", |
| "weight_fraction": 0.28646470413716374 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B023-R4", |
| "block_id": "V2-B023", |
| "formula": [ |
| { |
| "cas": "84-66-2", |
| "weight_fraction": 0.28354621180684564 |
| }, |
| { |
| "cas": "SMILES:CC(C)CCCC(C)CCO", |
| "weight_fraction": 0.1295846314247641 |
| }, |
| { |
| "cas": "515-03-7", |
| "weight_fraction": 0.07442137463126938 |
| }, |
| { |
| "cas": "SMILES:CCCCC(CC)COC(C)=O", |
| "weight_fraction": 0.3058930934005393 |
| }, |
| { |
| "cas": "SMILES:CC(=O)C(=O)O", |
| "weight_fraction": 0.20655468873658145 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B024-R1", |
| "block_id": "V2-B024", |
| "formula": [ |
| { |
| "cas": "SMILES:COc1ccc(COC(=O)Cc2ccccc2)cc1", |
| "weight_fraction": 0.002616945499287626 |
| }, |
| { |
| "cas": "SMILES:OC[C@@H](O)C(O)[C@@H](O)CO", |
| "weight_fraction": 0.0020601094462534245 |
| }, |
| { |
| "cas": "24851-98-7", |
| "weight_fraction": 0.0902093854455531 |
| }, |
| { |
| "cas": "115-95-7", |
| "weight_fraction": 0.15631597827470603 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC1(C(C)C)C=CC(C)CC1", |
| "weight_fraction": 0.21170566874199856 |
| }, |
| { |
| "cas": "SMILES:O=C1CCc2ccccc2O1", |
| "weight_fraction": 0.16322872505721692 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(C)c(O)c1", |
| "weight_fraction": 0.06537347993002206 |
| }, |
| { |
| "cas": "SMILES:CS(C)=O", |
| "weight_fraction": 0.11221658061817924 |
| }, |
| { |
| "cas": "SMILES:O=C1CCCCCN1", |
| "weight_fraction": 0.10670048442476121 |
| }, |
| { |
| "cas": "SMILES:CCCOC(=O)c1ccc(O)cc1", |
| "weight_fraction": 0.089572642562022 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B024-R2", |
| "block_id": "V2-B024", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.04094741247765664 |
| }, |
| { |
| "cas": "81-14-1", |
| "weight_fraction": 0.028938852556572855 |
| }, |
| { |
| "cas": "SMILES:C=CCO", |
| "weight_fraction": 0.22546841280212213 |
| }, |
| { |
| "cas": "SMILES:CCC(CC)C(=O)O", |
| "weight_fraction": 0.11618914965934383 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.03359579641393735 |
| }, |
| { |
| "cas": "SMILES:CCC(C=O)CC", |
| "weight_fraction": 0.07704271566389606 |
| }, |
| { |
| "cas": "110-17-8", |
| "weight_fraction": 0.04837712560525963 |
| }, |
| { |
| "cas": "SMILES:CC(C)COC(=O)c1ccccc1O", |
| "weight_fraction": 0.08067210304896061 |
| }, |
| { |
| "cas": "SMILES:C1CCSC1", |
| "weight_fraction": 0.12044128021940571 |
| }, |
| { |
| "cas": "SMILES:C=C(C)C1CC=C(C)C(O)C1", |
| "weight_fraction": 0.22832715155284536 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B024-R3", |
| "block_id": "V2-B024", |
| "formula": [ |
| { |
| "cas": "501-52-0", |
| "weight_fraction": 0.19309814292329866 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)OC", |
| "weight_fraction": 0.11592399371429046 |
| }, |
| { |
| "cas": "140-67-0", |
| "weight_fraction": 0.07515587409873996 |
| }, |
| { |
| "cas": "SMILES:CSCCC(=O)O", |
| "weight_fraction": 0.1684626516209014 |
| }, |
| { |
| "cas": "SMILES:CC(=O)c1ccc(Cl)cc1", |
| "weight_fraction": 0.04184527971833707 |
| }, |
| { |
| "cas": "106-24-1", |
| "weight_fraction": 0.19819804497568286 |
| }, |
| { |
| "cas": "111-12-6", |
| "weight_fraction": 0.00033264982883439133 |
| }, |
| { |
| "cas": "6790-58-5", |
| "weight_fraction": 0.0763575824120982 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)C", |
| "weight_fraction": 0.10560520767619976 |
| }, |
| { |
| "cas": "SMILES:COC(=O)c1ccc(O)cc1", |
| "weight_fraction": 0.025020573031617196 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B024-R4", |
| "block_id": "V2-B024", |
| "formula": [ |
| { |
| "cas": "150-84-5", |
| "weight_fraction": 0.16247555486158724 |
| }, |
| { |
| "cas": "SMILES:COc1cc(C=O)ccc1O", |
| "weight_fraction": 0.09720212300506985 |
| }, |
| { |
| "cas": "127-91-3", |
| "weight_fraction": 0.010917618700101652 |
| }, |
| { |
| "cas": "141-78-6", |
| "weight_fraction": 0.06920801066383207 |
| }, |
| { |
| "cas": "106-26-3", |
| "weight_fraction": 0.17977498633577238 |
| }, |
| { |
| "cas": "77-53-2", |
| "weight_fraction": 0.1027679763681799 |
| }, |
| { |
| "cas": "107-75-5", |
| "weight_fraction": 0.07799573097349481 |
| }, |
| { |
| "cas": "75-07-0", |
| "weight_fraction": 0.2257427933608974 |
| }, |
| { |
| "cas": "SMILES:c1ccsc1", |
| "weight_fraction": 0.0672291469929376 |
| }, |
| { |
| "cas": "SMILES:CC1OC1C1CCC2(C)OC2C1", |
| "weight_fraction": 0.006686058738126996 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B025-R1", |
| "block_id": "V2-B025", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C)N", |
| "weight_fraction": 0.11525054210894488 |
| }, |
| { |
| "cas": "SMILES:CCCCC=O", |
| "weight_fraction": 0.1062423729532737 |
| }, |
| { |
| "cas": "SMILES:CC[C@H](C)[C@H](N)C(=O)O", |
| "weight_fraction": 0.07668647424356212 |
| }, |
| { |
| "cas": "SMILES:CC(=O)C(C)=O", |
| "weight_fraction": 0.005927019360434752 |
| }, |
| { |
| "cas": "SMILES:CC(C)C[C@H](N)C(=O)O", |
| "weight_fraction": 0.16000242783323662 |
| }, |
| { |
| "cas": "SMILES:COC(=O)Cc1ccccc1", |
| "weight_fraction": 0.003827493836687204 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCC(=O)O", |
| "weight_fraction": 0.22126319251262586 |
| }, |
| { |
| "cas": "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", |
| "weight_fraction": 0.03318704765051894 |
| }, |
| { |
| "cas": "32388-55-9", |
| "weight_fraction": 0.14159876747238706 |
| }, |
| { |
| "cas": "SMILES:Cc1ccnc(C)c1", |
| "weight_fraction": 0.13601466202832868 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B025-R2", |
| "block_id": "V2-B025", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)OC", |
| "weight_fraction": 0.19254287719583948 |
| }, |
| { |
| "cas": "SMILES:CC(C)c1ccc(C=O)cc1", |
| "weight_fraction": 0.09779680954441178 |
| }, |
| { |
| "cas": "134-20-3", |
| "weight_fraction": 0.20881099033495107 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)C=Cc1ccccc1", |
| "weight_fraction": 0.09949600920392086 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(O)cc1C", |
| "weight_fraction": 0.08527934811775306 |
| }, |
| { |
| "cas": "87-44-5", |
| "weight_fraction": 0.03491106971588142 |
| }, |
| { |
| "cas": "SMILES:CCCCC(=O)O", |
| "weight_fraction": 0.076920367991645 |
| }, |
| { |
| "cas": "SMILES:CCCN", |
| "weight_fraction": 0.18426714241552228 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)c1ccccc1", |
| "weight_fraction": 0.019975385480074857 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B025-R3", |
| "block_id": "V2-B025", |
| "formula": [ |
| { |
| "cas": "65405-77-8", |
| "weight_fraction": 0.22319017000466423 |
| }, |
| { |
| "cas": "119-64-2", |
| "weight_fraction": 0.00865291918871089 |
| }, |
| { |
| "cas": "SMILES:C=CCCCCCCCCCO", |
| "weight_fraction": 0.18481912885455526 |
| }, |
| { |
| "cas": "89-43-0", |
| "weight_fraction": 0.0028853401939587385 |
| }, |
| { |
| "cas": "SMILES:C=CCO", |
| "weight_fraction": 0.19303424554110185 |
| }, |
| { |
| "cas": "SMILES:Cc1cnccn1", |
| "weight_fraction": 0.10441247902171234 |
| }, |
| { |
| "cas": "600-18-0", |
| "weight_fraction": 0.035970442679517885 |
| }, |
| { |
| "cas": "SMILES:O=CC=O", |
| "weight_fraction": 0.023720814151711882 |
| }, |
| { |
| "cas": "SMILES:C=Cc1ccccc1", |
| "weight_fraction": 0.1485593909848103 |
| }, |
| { |
| "cas": "6790-58-5", |
| "weight_fraction": 0.07475506937925662 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B025-R4", |
| "block_id": "V2-B025", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCC(=O)OC", |
| "weight_fraction": 0.2183869861244526 |
| }, |
| { |
| "cas": "SMILES:CCC(C)C(N)C(=O)O", |
| "weight_fraction": 0.19347239370535352 |
| }, |
| { |
| "cas": "SMILES:CC(C)CCN", |
| "weight_fraction": 0.17562946193926654 |
| }, |
| { |
| "cas": "SMILES:CCCCCC(C)=O", |
| "weight_fraction": 0.0239913022170001 |
| }, |
| { |
| "cas": "SMILES:NCCCC[C@H](N)C(=O)O", |
| "weight_fraction": 0.15773659266815163 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(C)cc1", |
| "weight_fraction": 0.09384790412181945 |
| }, |
| { |
| "cas": "SMILES:COc1cccc(C)c1", |
| "weight_fraction": 0.05857705021260145 |
| }, |
| { |
| "cas": "106-22-9", |
| "weight_fraction": 0.013551877672587434 |
| }, |
| { |
| "cas": "SMILES:COc1cc(C(C)=O)ccc1O", |
| "weight_fraction": 0.0648064313387672 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B026-R1", |
| "block_id": "V2-B026", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C)(C)c1ccc(O)c(O)c1", |
| "weight_fraction": 0.1898863442413096 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)O", |
| "weight_fraction": 0.14742607974846553 |
| }, |
| { |
| "cas": "118-58-1", |
| "weight_fraction": 0.0786122243958316 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(C)cc1", |
| "weight_fraction": 0.06907080656994799 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)c1ccccc1N", |
| "weight_fraction": 0.15089427727110485 |
| }, |
| { |
| "cas": "562-74-3", |
| "weight_fraction": 0.1581423670186265 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(O)cc1", |
| "weight_fraction": 0.20596790075471383 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B026-R2", |
| "block_id": "V2-B026", |
| "formula": [ |
| { |
| "cas": "127-42-4", |
| "weight_fraction": 0.17064868729489965 |
| }, |
| { |
| "cas": "2173-56-0", |
| "weight_fraction": 0.19316574135265147 |
| }, |
| { |
| "cas": "79-69-6", |
| "weight_fraction": 0.018976781780273445 |
| }, |
| { |
| "cas": "SMILES:CSCCC(N)C(=O)O", |
| "weight_fraction": 0.08432081399192952 |
| }, |
| { |
| "cas": "541-91-3", |
| "weight_fraction": 0.16865837060260314 |
| }, |
| { |
| "cas": "106-22-9", |
| "weight_fraction": 0.17036457197910204 |
| }, |
| { |
| "cas": "SMILES:CC(C)(C)C1CCC(=O)CC1", |
| "weight_fraction": 0.08303674873593359 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O", |
| "weight_fraction": 0.11082828426260728 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B026-R3", |
| "block_id": "V2-B026", |
| "formula": [ |
| { |
| "cas": "SMILES:COc1cc(C=O)ccc1O", |
| "weight_fraction": 0.00852711051434404 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)C", |
| "weight_fraction": 0.03006159071720134 |
| }, |
| { |
| "cas": "SMILES:CC(C)=CCCC(C)CC=O", |
| "weight_fraction": 0.08396856140101279 |
| }, |
| { |
| "cas": "60-35-5", |
| "weight_fraction": 0.06185053523101601 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCCCC=O", |
| "weight_fraction": 0.2557470334147873 |
| }, |
| { |
| "cas": "SMILES:CC(C)CCOC(=O)c1ccccc1", |
| "weight_fraction": 0.1343660584850189 |
| }, |
| { |
| "cas": "SMILES:Cc1cccc(O)c1", |
| "weight_fraction": 0.10711074323973399 |
| }, |
| { |
| "cas": "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", |
| "weight_fraction": 0.08905146313208238 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(COC(C)=O)cc1", |
| "weight_fraction": 0.06234415383012931 |
| }, |
| { |
| "cas": "103-82-2", |
| "weight_fraction": 0.16697275003467396 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B026-R4", |
| "block_id": "V2-B026", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(=O)OCC=Cc1ccccc1", |
| "weight_fraction": 0.2168581494679811 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)OC", |
| "weight_fraction": 0.12763699194353165 |
| }, |
| { |
| "cas": "97-53-0", |
| "weight_fraction": 0.027805618616608612 |
| }, |
| { |
| "cas": "81-14-1", |
| "weight_fraction": 0.08422678214623602 |
| }, |
| { |
| "cas": "128-50-7", |
| "weight_fraction": 0.16040349880555443 |
| }, |
| { |
| "cas": "SMILES:O=C1CCc2ccccc2O1", |
| "weight_fraction": 0.02481505587929447 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccc(O)cc1)C(=O)O", |
| "weight_fraction": 0.007617065316994311 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1", |
| "weight_fraction": 0.1851321836681767 |
| }, |
| { |
| "cas": "105-95-3", |
| "weight_fraction": 0.1655046541556226 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B027-R1", |
| "block_id": "V2-B027", |
| "formula": [ |
| { |
| "cas": "SMILES:NC(=O)CC[C@H](N)C(=O)O", |
| "weight_fraction": 0.019563964659755535 |
| }, |
| { |
| "cas": "5392-40-5", |
| "weight_fraction": 0.05597284389535189 |
| }, |
| { |
| "cas": "SMILES:O=C(O)CCCC(=O)O", |
| "weight_fraction": 0.20842363708013054 |
| }, |
| { |
| "cas": "SMILES:CC1=CC=C(C(C)C)CC1", |
| "weight_fraction": 0.16209289909497865 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCCOCCO", |
| "weight_fraction": 0.21861100106360326 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.13558548927025432 |
| }, |
| { |
| "cas": "SMILES:O=CCCCC=O", |
| "weight_fraction": 0.13810154319046594 |
| }, |
| { |
| "cas": "SMILES:CCS", |
| "weight_fraction": 0.06164862174545967 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B027-R2", |
| "block_id": "V2-B027", |
| "formula": [ |
| { |
| "cas": "SMILES:CC1COC(=O)O1", |
| "weight_fraction": 0.08513729986266146 |
| }, |
| { |
| "cas": "SMILES:Cc1ccnc(C)c1", |
| "weight_fraction": 0.21623665063726366 |
| }, |
| { |
| "cas": "SMILES:CC(=O)CC(C)C", |
| "weight_fraction": 0.035973913767612296 |
| }, |
| { |
| "cas": "SMILES:COc1cccc(C)c1", |
| "weight_fraction": 0.027750546664571694 |
| }, |
| { |
| "cas": "SMILES:COc1cc(C(C)=O)ccc1O", |
| "weight_fraction": 0.04074927787265202 |
| }, |
| { |
| "cas": "83-66-9", |
| "weight_fraction": 0.14120605027870825 |
| }, |
| { |
| "cas": "SMILES:O=C1OCc2ccccc21", |
| "weight_fraction": 0.11099849447762213 |
| }, |
| { |
| "cas": "110-44-1", |
| "weight_fraction": 0.208036888838715 |
| }, |
| { |
| "cas": "SMILES:COC(=O)Cc1ccccc1", |
| "weight_fraction": 0.12666590064976155 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC", |
| "weight_fraction": 0.007244976950431961 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B027-R3", |
| "block_id": "V2-B027", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCOC(=O)CC", |
| "weight_fraction": 0.026328103407707897 |
| }, |
| { |
| "cas": "6812-78-8", |
| "weight_fraction": 0.1705725330589192 |
| }, |
| { |
| "cas": "SMILES:Cc1ccccc1", |
| "weight_fraction": 0.14161450942924847 |
| }, |
| { |
| "cas": "6790-58-9", |
| "weight_fraction": 0.058695303337594734 |
| }, |
| { |
| "cas": "515-69-5", |
| "weight_fraction": 0.005581808759635227 |
| }, |
| { |
| "cas": "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", |
| "weight_fraction": 0.21855174897155974 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(=O)c1ccccc1", |
| "weight_fraction": 0.1502895498781631 |
| }, |
| { |
| "cas": "104-54-1", |
| "weight_fraction": 0.17918591524438907 |
| }, |
| { |
| "cas": "75-07-0", |
| "weight_fraction": 0.04021619810605816 |
| }, |
| { |
| "cas": "SMILES:c1ccsc1", |
| "weight_fraction": 0.008964329806724321 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B027-R4", |
| "block_id": "V2-B027", |
| "formula": [ |
| { |
| "cas": "SMILES:O=C1CCCO1", |
| "weight_fraction": 0.045665741349561945 |
| }, |
| { |
| "cas": "SMILES:CC(C)c1ccc(CO)cc1", |
| "weight_fraction": 0.04458279382150213 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCCc1ccccc1", |
| "weight_fraction": 0.08117062404905129 |
| }, |
| { |
| "cas": "600-18-0", |
| "weight_fraction": 0.19763360549940473 |
| }, |
| { |
| "cas": "SMILES:COC(=O)CCc1ccccc1", |
| "weight_fraction": 0.18739861573259195 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(OC(=O)C(C)C)cc1", |
| "weight_fraction": 0.07312402304678253 |
| }, |
| { |
| "cas": "111-12-6", |
| "weight_fraction": 0.20559333713252323 |
| }, |
| { |
| "cas": "SMILES:Oc1cccc(O)c1", |
| "weight_fraction": 0.023922095638816657 |
| }, |
| { |
| "cas": "4602-84-0", |
| "weight_fraction": 0.14090916372976559 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B028-R1", |
| "block_id": "V2-B028", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.09964786591527115 |
| }, |
| { |
| "cas": "SMILES:CC=Cc1ccc(OC(C)=O)c(OC)c1", |
| "weight_fraction": 0.17617002955464284 |
| }, |
| { |
| "cas": "112-44-7", |
| "weight_fraction": 0.006619521847976242 |
| }, |
| { |
| "cas": "SMILES:CC1=CC=C(C(C)C)CC1", |
| "weight_fraction": 0.01167320393912284 |
| }, |
| { |
| "cas": "111-79-5", |
| "weight_fraction": 0.19022890474978094 |
| }, |
| { |
| "cas": "SMILES:CC(C=O)=Cc1ccccc1", |
| "weight_fraction": 0.2330126625855666 |
| }, |
| { |
| "cas": "SMILES:Oc1cccc(O)c1", |
| "weight_fraction": 0.10448104722189702 |
| }, |
| { |
| "cas": "SMILES:COC(=O)CCc1ccccc1", |
| "weight_fraction": 0.1361834453079766 |
| }, |
| { |
| "cas": "SMILES:C=C(C)CCCC(C)CCOC(=O)CC", |
| "weight_fraction": 0.04198331887776598 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B028-R2", |
| "block_id": "V2-B028", |
| "formula": [ |
| { |
| "cas": "83-66-9", |
| "weight_fraction": 0.14637667714465902 |
| }, |
| { |
| "cas": "SMILES:CCCC(C)=O", |
| "weight_fraction": 0.23670317055356607 |
| }, |
| { |
| "cas": "6790-58-5", |
| "weight_fraction": 0.18616238655585715 |
| }, |
| { |
| "cas": "NATURAL:8023-83-4", |
| "weight_fraction": 0.16636285080738522 |
| }, |
| { |
| "cas": "14901-07-6", |
| "weight_fraction": 0.12051288888862474 |
| }, |
| { |
| "cas": "469-01-2", |
| "weight_fraction": 0.14388202604990788 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B028-R3", |
| "block_id": "V2-B028", |
| "formula": [ |
| { |
| "cas": "87-44-5", |
| "weight_fraction": 0.2482283649023712 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC", |
| "weight_fraction": 0.02242089184354316 |
| }, |
| { |
| "cas": "SMILES:NCCCCC(N)C(=O)O", |
| "weight_fraction": 0.1888362180576573 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CC(C)C", |
| "weight_fraction": 0.09029484724650114 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCC=O", |
| "weight_fraction": 0.05069721916448459 |
| }, |
| { |
| "cas": "SMILES:CC(CC=O)c1ccc(C(C)(C)C)cc1", |
| "weight_fraction": 0.024772888021813027 |
| }, |
| { |
| "cas": "105-53-3", |
| "weight_fraction": 0.06210543682440478 |
| }, |
| { |
| "cas": "SMILES:C=CCCCCCCCCC(=O)OC", |
| "weight_fraction": 0.19022200893812602 |
| }, |
| { |
| "cas": "79-69-6", |
| "weight_fraction": 0.12242212500109882 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B028-R4", |
| "block_id": "V2-B028", |
| "formula": [ |
| { |
| "cas": "8014-17-3", |
| "weight_fraction": 0.35054089420012674 |
| }, |
| { |
| "cas": "33704-61-9", |
| "weight_fraction": 0.03291373556523759 |
| }, |
| { |
| "cas": "SMILES:C=CCc1ccc(OC)c(OC)c1", |
| "weight_fraction": 0.06342524071096763 |
| }, |
| { |
| "cas": "104-55-2", |
| "weight_fraction": 0.10337266714101324 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccccc1)C(=O)O", |
| "weight_fraction": 0.21162530228442544 |
| }, |
| { |
| "cas": "SMILES:CC=Cc1ccc(OC)c(OC)c1", |
| "weight_fraction": 0.23812216009822942 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B029-R1", |
| "block_id": "V2-B029", |
| "formula": [ |
| { |
| "cas": "501-52-0", |
| "weight_fraction": 0.17784040410460514 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)(C)C1CCC(C)CC1", |
| "weight_fraction": 0.30892999601082244 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCC(=O)OC", |
| "weight_fraction": 0.019137287865068537 |
| }, |
| { |
| "cas": "SMILES:COc1cccc(C)c1", |
| "weight_fraction": 0.29283649484971436 |
| }, |
| { |
| "cas": "104-55-2", |
| "weight_fraction": 0.20125581716978957 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B029-R2", |
| "block_id": "V2-B029", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCC(C=O)=Cc1ccccc1", |
| "weight_fraction": 0.2537087216458323 |
| }, |
| { |
| "cas": "SMILES:CCC(C)C", |
| "weight_fraction": 0.020598900562445285 |
| }, |
| { |
| "cas": "SMILES:CC(C)C(=O)O", |
| "weight_fraction": 0.29689432592121523 |
| }, |
| { |
| "cas": "SMILES:c1ccc(-c2ccccc2)cc1", |
| "weight_fraction": 0.2978857665727072 |
| }, |
| { |
| "cas": "SMILES:CC1CCCC2(C)CCCCC12O", |
| "weight_fraction": 0.13091228529780005 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B029-R3", |
| "block_id": "V2-B029", |
| "formula": [ |
| { |
| "cas": "SMILES:COc1ccccc1-c1ccccc1", |
| "weight_fraction": 0.3103723881388632 |
| }, |
| { |
| "cas": "SMILES:COC(=O)c1ccc(C)cc1", |
| "weight_fraction": 0.17884470482086798 |
| }, |
| { |
| "cas": "83-66-9", |
| "weight_fraction": 0.22237689612710843 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O", |
| "weight_fraction": 0.044154898704571635 |
| }, |
| { |
| "cas": "2216-51-5", |
| "weight_fraction": 0.24425111220858867 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B029-R4", |
| "block_id": "V2-B029", |
| "formula": [ |
| { |
| "cas": "SMILES:C=CCCCCCCCCC(=O)O", |
| "weight_fraction": 0.303566821557051 |
| }, |
| { |
| "cas": "104-54-1", |
| "weight_fraction": 0.06838996869554013 |
| }, |
| { |
| "cas": "600-18-0", |
| "weight_fraction": 0.1529036930571036 |
| }, |
| { |
| "cas": "68039-33-4", |
| "weight_fraction": 0.320320539845853 |
| }, |
| { |
| "cas": "SMILES:C[C@@H](O)[C@H](N)C(=O)O", |
| "weight_fraction": 0.1548189768444523 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B030-R1", |
| "block_id": "V2-B030", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCSCCC", |
| "weight_fraction": 0.11285678616288054 |
| }, |
| { |
| "cas": "SMILES:CCC(=O)CC", |
| "weight_fraction": 0.2491927193337169 |
| }, |
| { |
| "cas": "105-87-3", |
| "weight_fraction": 0.12467930879646691 |
| }, |
| { |
| "cas": "SMILES:CC(C)(C)c1ccc(O)c(O)c1", |
| "weight_fraction": 0.0859183674792151 |
| }, |
| { |
| "cas": "SMILES:CCNCC", |
| "weight_fraction": 0.0178035057323093 |
| }, |
| { |
| "cas": "SMILES:COc1cccc(C)c1", |
| "weight_fraction": 0.16239672440636824 |
| }, |
| { |
| "cas": "SMILES:NCCc1ccc(O)cc1", |
| "weight_fraction": 0.16907162067112735 |
| }, |
| { |
| "cas": "127-41-3", |
| "weight_fraction": 0.07340731945466503 |
| }, |
| { |
| "cas": "SMILES:O=CCCc1ccccc1", |
| "weight_fraction": 0.004673647963250506 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B030-R2", |
| "block_id": "V2-B030", |
| "formula": [ |
| { |
| "cas": "1132639-46-3", |
| "weight_fraction": 0.11644077258358669 |
| }, |
| { |
| "cas": "SMILES:COC(=O)c1ccc(C)cc1", |
| "weight_fraction": 0.027971022955881098 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC(=O)OCC", |
| "weight_fraction": 0.2284390049952178 |
| }, |
| { |
| "cas": "SMILES:CSC", |
| "weight_fraction": 0.06665805867749543 |
| }, |
| { |
| "cas": "SMILES:O=C(O)C(=O)Cc1ccccc1", |
| "weight_fraction": 0.05060794685723977 |
| }, |
| { |
| "cas": "127-51-5", |
| "weight_fraction": 0.1298578064070419 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCCc1ccccc1", |
| "weight_fraction": 0.0800761852007996 |
| }, |
| { |
| "cas": "127-91-3", |
| "weight_fraction": 0.20141844679922397 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCOC(C)=O", |
| "weight_fraction": 0.0985307555235137 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B030-R3", |
| "block_id": "V2-B030", |
| "formula": [ |
| { |
| "cas": "515-03-7", |
| "weight_fraction": 0.04389738878338574 |
| }, |
| { |
| "cas": "24851-98-7", |
| "weight_fraction": 0.0682055911997897 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC1(C)CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C", |
| "weight_fraction": 0.17379124441943625 |
| }, |
| { |
| "cas": "SMILES:O=Cc1ccccc1O", |
| "weight_fraction": 0.16126985217776285 |
| }, |
| { |
| "cas": "5986-55-0", |
| "weight_fraction": 0.2425039081895712 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)(C)C1CCC(C)CC1", |
| "weight_fraction": 0.05479651880020873 |
| }, |
| { |
| "cas": "SMILES:CC1CCC(C(C)C)C(=O)C1", |
| "weight_fraction": 0.028296955376259838 |
| }, |
| { |
| "cas": "SMILES:CCC(C)C=O", |
| "weight_fraction": 0.06801791455301456 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(O)cc1C", |
| "weight_fraction": 0.15922062650057095 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B030-R4", |
| "block_id": "V2-B030", |
| "formula": [ |
| { |
| "cas": "100-51-6", |
| "weight_fraction": 0.12559925596415025 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)c1ccc(O)cc1", |
| "weight_fraction": 0.052779388902541816 |
| }, |
| { |
| "cas": "4602-84-0", |
| "weight_fraction": 0.02250772720485544 |
| }, |
| { |
| "cas": "79-69-6", |
| "weight_fraction": 0.0845215343298709 |
| }, |
| { |
| "cas": "SMILES:CCCN(CCC)CCC", |
| "weight_fraction": 0.251514934225378 |
| }, |
| { |
| "cas": "SMILES:CCCCC(=O)CC", |
| "weight_fraction": 0.10613189897993497 |
| }, |
| { |
| "cas": "SMILES:CC(C)c1ccc(O)cc1", |
| "weight_fraction": 0.0714071796202543 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCC(=O)OC(C)C", |
| "weight_fraction": 0.10646496117500547 |
| }, |
| { |
| "cas": "89-43-0", |
| "weight_fraction": 0.11437149076441602 |
| }, |
| { |
| "cas": "SMILES:CC(C)(O)C(C)(C)O", |
| "weight_fraction": 0.06470162883359294 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B031-R1", |
| "block_id": "V2-B031", |
| "formula": [ |
| { |
| "cas": "65-85-0", |
| "weight_fraction": 0.05676674316980372 |
| }, |
| { |
| "cas": "110-17-8", |
| "weight_fraction": 0.12194395210524077 |
| }, |
| { |
| "cas": "SMILES:COc1cc(C)ccc1O", |
| "weight_fraction": 0.22702561334564056 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)C", |
| "weight_fraction": 0.09074807868300974 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCOC=O", |
| "weight_fraction": 0.09073647666064662 |
| }, |
| { |
| "cas": "99-50-3", |
| "weight_fraction": 0.18878648503005543 |
| }, |
| { |
| "cas": "SMILES:NC(CC(=O)O)C(=O)O", |
| "weight_fraction": 0.023061856669522363 |
| }, |
| { |
| "cas": "SMILES:Cc1cnccn1", |
| "weight_fraction": 0.09911138345924415 |
| }, |
| { |
| "cas": "501-52-0", |
| "weight_fraction": 0.0036886657937538507 |
| }, |
| { |
| "cas": "SMILES:CC1COC(=O)O1", |
| "weight_fraction": 0.09813074508308277 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B031-R2", |
| "block_id": "V2-B031", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCC(=O)OC(C)C", |
| "weight_fraction": 0.06339719038653989 |
| }, |
| { |
| "cas": "81-14-1", |
| "weight_fraction": 0.22785748308811757 |
| }, |
| { |
| "cas": "SMILES:NC(=O)C[C@H](N)C(=O)O", |
| "weight_fraction": 0.014277253066338001 |
| }, |
| { |
| "cas": "SMILES:O=C(O)C1CCCCC1", |
| "weight_fraction": 0.14656523652372624 |
| }, |
| { |
| "cas": "SMILES:CC(=O)c1ccc(C)cc1C", |
| "weight_fraction": 0.09660959397498833 |
| }, |
| { |
| "cas": "SMILES:CCCOC(C)=O", |
| "weight_fraction": 0.13666026697109007 |
| }, |
| { |
| "cas": "SMILES:C[C@@H](O)[C@H](N)C(=O)O", |
| "weight_fraction": 0.17028375545240987 |
| }, |
| { |
| "cas": "64-19-7", |
| "weight_fraction": 0.11616649200445611 |
| }, |
| { |
| "cas": "SMILES:CC(C)C=O", |
| "weight_fraction": 0.028182728532334063 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B031-R3", |
| "block_id": "V2-B031", |
| "formula": [ |
| { |
| "cas": "110-44-1", |
| "weight_fraction": 0.081594204133165 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OCC(COC(C)=O)OC(C)=O", |
| "weight_fraction": 0.04769215638270892 |
| }, |
| { |
| "cas": "138-86-3", |
| "weight_fraction": 0.13885818922008641 |
| }, |
| { |
| "cas": "106-29-6", |
| "weight_fraction": 0.21712617448207486 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC(=O)OCC", |
| "weight_fraction": 0.1652568913577626 |
| }, |
| { |
| "cas": "SMILES:CCCCCC(=O)OC", |
| "weight_fraction": 0.009527916647557753 |
| }, |
| { |
| "cas": "99-96-7", |
| "weight_fraction": 0.07068727304491487 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](CC(=O)O)C(=O)O", |
| "weight_fraction": 0.12496478640813195 |
| }, |
| { |
| "cas": "90-05-1", |
| "weight_fraction": 0.09040690472123566 |
| }, |
| { |
| "cas": "SMILES:O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO", |
| "weight_fraction": 0.05388550360236187 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B031-R4", |
| "block_id": "V2-B031", |
| "formula": [ |
| { |
| "cas": "SMILES:COC(=O)c1cccnc1", |
| "weight_fraction": 0.006878085024372249 |
| }, |
| { |
| "cas": "SMILES:CC(=O)C=O", |
| "weight_fraction": 0.1093412409099402 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(=O)c1ccccc1", |
| "weight_fraction": 0.0651953649072206 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)(C)C1CCC(C)CC1", |
| "weight_fraction": 0.1380771780230313 |
| }, |
| { |
| "cas": "SMILES:COC(=O)c1ccc(C)cc1", |
| "weight_fraction": 0.032308251916027035 |
| }, |
| { |
| "cas": "102-13-6", |
| "weight_fraction": 0.22973462964602906 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCOC=O", |
| "weight_fraction": 0.06412697037668595 |
| }, |
| { |
| "cas": "SMILES:O=Cc1ccco1", |
| "weight_fraction": 0.10839640846008045 |
| }, |
| { |
| "cas": "SMILES:CNCC(=O)O", |
| "weight_fraction": 0.14609866167141006 |
| }, |
| { |
| "cas": "6259-76-3", |
| "weight_fraction": 0.09984320906520322 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B032-R1", |
| "block_id": "V2-B032", |
| "formula": [ |
| { |
| "cas": "NATURAL:8007-35-0", |
| "weight_fraction": 0.5151442248993748 |
| }, |
| { |
| "cas": "76-49-3", |
| "weight_fraction": 0.20454781643907793 |
| }, |
| { |
| "cas": "32388-55-9", |
| "weight_fraction": 0.08253183484282095 |
| }, |
| { |
| "cas": "5392-40-5", |
| "weight_fraction": 0.04922069551130859 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(C)c(O)c1", |
| "weight_fraction": 0.12025343785397134 |
| }, |
| { |
| "cas": "SMILES:CSC", |
| "weight_fraction": 0.028301990453446384 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B032-R2", |
| "block_id": "V2-B032", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(O)C(=O)O", |
| "weight_fraction": 0.05646227468875756 |
| }, |
| { |
| "cas": "120-72-9", |
| "weight_fraction": 0.21990366232201944 |
| }, |
| { |
| "cas": "SMILES:COC(=O)c1cccnc1", |
| "weight_fraction": 0.12374807839536203 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CCCCCCCCC(=O)OCCCC", |
| "weight_fraction": 0.1623242897104176 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(C=O)cc1", |
| "weight_fraction": 0.08688747455656881 |
| }, |
| { |
| "cas": "SMILES:O=C(Oc1ccccc1)c1ccccc1", |
| "weight_fraction": 0.15974511574309028 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC=O", |
| "weight_fraction": 0.0013612392280835872 |
| }, |
| { |
| "cas": "515-03-7", |
| "weight_fraction": 0.18956786535570078 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B032-R3", |
| "block_id": "V2-B032", |
| "formula": [ |
| { |
| "cas": "128-50-7", |
| "weight_fraction": 0.15241111629757378 |
| }, |
| { |
| "cas": "SMILES:CC(C)[C@H](N)C(=O)O", |
| "weight_fraction": 0.1494217726994633 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CCC", |
| "weight_fraction": 0.11052933496510006 |
| }, |
| { |
| "cas": "SMILES:CC1=CCC2CC1C2(C)C", |
| "weight_fraction": 0.12886767729299087 |
| }, |
| { |
| "cas": "541-91-3", |
| "weight_fraction": 0.02823754830972333 |
| }, |
| { |
| "cas": "134-20-3", |
| "weight_fraction": 0.14835628505449788 |
| }, |
| { |
| "cas": "NATURAL:8006-87-9", |
| "weight_fraction": 0.2821762653806508 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B032-R4", |
| "block_id": "V2-B032", |
| "formula": [ |
| { |
| "cas": "SMILES:Cc1ccc(OC(=O)C(C)C)cc1", |
| "weight_fraction": 0.19666598641387328 |
| }, |
| { |
| "cas": "6790-58-9", |
| "weight_fraction": 0.08785070426238994 |
| }, |
| { |
| "cas": "122-57-6", |
| "weight_fraction": 0.059144425130216005 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(CO)cc1", |
| "weight_fraction": 0.2039870989475484 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(=O)OCC", |
| "weight_fraction": 0.019931023651764145 |
| }, |
| { |
| "cas": "562-74-3", |
| "weight_fraction": 0.14716929461478961 |
| }, |
| { |
| "cas": "SMILES:CCCN(CCC)CCC", |
| "weight_fraction": 0.18560569289566303 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1-c1ccccc1", |
| "weight_fraction": 0.07297025624706815 |
| }, |
| { |
| "cas": "SMILES:O=C1CCCCC1C1CCCCC1", |
| "weight_fraction": 0.0266755178366876 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B033-R1", |
| "block_id": "V2-B033", |
| "formula": [ |
| { |
| "cas": "127-41-3", |
| "weight_fraction": 0.015419383521052833 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC#CC(=O)OC", |
| "weight_fraction": 0.16912131927935936 |
| }, |
| { |
| "cas": "33704-61-9", |
| "weight_fraction": 0.3005231762381809 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC", |
| "weight_fraction": 0.31543881031226295 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OCC(COC(C)=O)OC(C)=O", |
| "weight_fraction": 0.19949731064914394 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B033-R2", |
| "block_id": "V2-B033", |
| "formula": [ |
| { |
| "cas": "142-62-3", |
| "weight_fraction": 0.21478180160188717 |
| }, |
| { |
| "cas": "SMILES:CC(=O)C(=O)O", |
| "weight_fraction": 0.31283843517155724 |
| }, |
| { |
| "cas": "624-15-7", |
| "weight_fraction": 0.27221997251210506 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC=O", |
| "weight_fraction": 0.14776964146615607 |
| }, |
| { |
| "cas": "SMILES:CC(=O)c1ccc(C)cc1C", |
| "weight_fraction": 0.05239014924829446 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B033-R3", |
| "block_id": "V2-B033", |
| "formula": [ |
| { |
| "cas": "32388-55-9", |
| "weight_fraction": 0.05147508744875635 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)c1ccccc1C(=O)OCCCC", |
| "weight_fraction": 0.35190157530760857 |
| }, |
| { |
| "cas": "SMILES:CCCCC(CC)COC(C)=O", |
| "weight_fraction": 0.24088860465646553 |
| }, |
| { |
| "cas": "SMILES:COC(=O)CCC(=O)OC", |
| "weight_fraction": 0.3196539511367118 |
| }, |
| { |
| "cas": "SMILES:CC(C)(C)c1ccc(O)c(O)c1", |
| "weight_fraction": 0.03608078145045797 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B033-R4", |
| "block_id": "V2-B033", |
| "formula": [ |
| { |
| "cas": "SMILES:O=C1CCCO1", |
| "weight_fraction": 0.1667493382746108 |
| }, |
| { |
| "cas": "SMILES:CCCOC(=O)c1ccc(O)cc1", |
| "weight_fraction": 0.29575820338115916 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(C)C", |
| "weight_fraction": 0.3204118414716139 |
| }, |
| { |
| "cas": "515-69-5", |
| "weight_fraction": 0.019229318147724692 |
| }, |
| { |
| "cas": "SMILES:COC(=O)c1ccc(O)cc1", |
| "weight_fraction": 0.1978512987248916 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B034-R1", |
| "block_id": "V2-B034", |
| "formula": [ |
| { |
| "cas": "SMILES:NCCCCC(N)C(=O)O", |
| "weight_fraction": 0.16160277348075566 |
| }, |
| { |
| "cas": "14901-07-6", |
| "weight_fraction": 0.18544801427238816 |
| }, |
| { |
| "cas": "150-84-5", |
| "weight_fraction": 0.15323339136139189 |
| }, |
| { |
| "cas": "SMILES:CCC(=O)CC", |
| "weight_fraction": 0.14338735025227914 |
| }, |
| { |
| "cas": "SMILES:CCCCCC1CCC(=O)O1", |
| "weight_fraction": 0.3563284706331853 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B034-R2", |
| "block_id": "V2-B034", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCC(=O)OCC", |
| "weight_fraction": 0.14468661861450716 |
| }, |
| { |
| "cas": "SMILES:CCCCC(CC)CO", |
| "weight_fraction": 0.21000807230220608 |
| }, |
| { |
| "cas": "100-52-7", |
| "weight_fraction": 0.37149132758270786 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1", |
| "weight_fraction": 0.05248721876025718 |
| }, |
| { |
| "cas": "SMILES:CCOCC", |
| "weight_fraction": 0.22132676274032162 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B034-R3", |
| "block_id": "V2-B034", |
| "formula": [ |
| { |
| "cas": "SMILES:COc1ccc(C(C)=O)cc1", |
| "weight_fraction": 0.07967053208846384 |
| }, |
| { |
| "cas": "117-98-6", |
| "weight_fraction": 0.15772062887018728 |
| }, |
| { |
| "cas": "65-85-0", |
| "weight_fraction": 0.11717739307552705 |
| }, |
| { |
| "cas": "SMILES:O=C(Oc1ccccc1)c1ccccc1", |
| "weight_fraction": 0.28931666556027286 |
| }, |
| { |
| "cas": "SMILES:CC=Cc1ccc(OC)c(OC)c1", |
| "weight_fraction": 0.356114780405549 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B034-R4", |
| "block_id": "V2-B034", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCN", |
| "weight_fraction": 0.1665079383431102 |
| }, |
| { |
| "cas": "SMILES:CC(C)(c1ccc(O)cc1)c1ccc(O)cc1", |
| "weight_fraction": 0.11773476252209392 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(O)c(C)c1", |
| "weight_fraction": 0.294263517592906 |
| }, |
| { |
| "cas": "120-51-4", |
| "weight_fraction": 0.06427088580364174 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)O", |
| "weight_fraction": 0.35722289573824817 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B035-R1", |
| "block_id": "V2-B035", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C)CC(=O)CC(C)C", |
| "weight_fraction": 0.15418978963638383 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCC(=O)OC(C)C", |
| "weight_fraction": 0.16286425824911674 |
| }, |
| { |
| "cas": "67-64-1", |
| "weight_fraction": 0.3183663946198571 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](CS)C(=O)O", |
| "weight_fraction": 0.36457955749464227 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B035-R2", |
| "block_id": "V2-B035", |
| "formula": [ |
| { |
| "cas": "562-74-3", |
| "weight_fraction": 0.13398727742979996 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC=O", |
| "weight_fraction": 0.1687476566818622 |
| }, |
| { |
| "cas": "SMILES:CS(C)=O", |
| "weight_fraction": 0.41012635377330553 |
| }, |
| { |
| "cas": "65-85-0", |
| "weight_fraction": 0.00554451514826347 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(C(C)(C)C)c(O)c1", |
| "weight_fraction": 0.28159419696676885 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B035-R3", |
| "block_id": "V2-B035", |
| "formula": [ |
| { |
| "cas": "SMILES:c1ccsc1", |
| "weight_fraction": 0.31234948508925825 |
| }, |
| { |
| "cas": "SMILES:COC(=O)c1ccc(C)cc1", |
| "weight_fraction": 0.14772438392840084 |
| }, |
| { |
| "cas": "SMILES:CC(O)COCC(C)O", |
| "weight_fraction": 0.3164743068245696 |
| }, |
| { |
| "cas": "SMILES:CC(C)(O)C(C)(C)O", |
| "weight_fraction": 0.04348017978804773 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccc(O)cc1)C(=O)O", |
| "weight_fraction": 0.1799716443697237 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B035-R4", |
| "block_id": "V2-B035", |
| "formula": [ |
| { |
| "cas": "1335-46-2", |
| "weight_fraction": 0.007348343522684974 |
| }, |
| { |
| "cas": "SMILES:CCS", |
| "weight_fraction": 0.29064539472631085 |
| }, |
| { |
| "cas": "SMILES:CC(O)C(=O)O", |
| "weight_fraction": 0.25510047722617474 |
| }, |
| { |
| "cas": "SMILES:CCCCCN", |
| "weight_fraction": 0.05581341059294486 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC1(C)CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C", |
| "weight_fraction": 0.3910923739318847 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B036-R1", |
| "block_id": "V2-B036", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(=O)c1ccc(C)cc1C", |
| "weight_fraction": 0.32306252760781046 |
| }, |
| { |
| "cas": "80-56-8", |
| "weight_fraction": 0.24560004720846978 |
| }, |
| { |
| "cas": "SMILES:CC(C)CCOC(=O)Cc1ccccc1", |
| "weight_fraction": 0.29433219870637345 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)CC(C)C", |
| "weight_fraction": 0.04779070192782588 |
| }, |
| { |
| "cas": "SMILES:COC(=O)c1ccc(C)cc1", |
| "weight_fraction": 0.08921452454952039 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B036-R2", |
| "block_id": "V2-B036", |
| "formula": [ |
| { |
| "cas": "SMILES:C1CCSC1", |
| "weight_fraction": 0.11772257405830587 |
| }, |
| { |
| "cas": "624-15-7", |
| "weight_fraction": 0.24647093578804302 |
| }, |
| { |
| "cas": "SMILES:CCC(=O)CC", |
| "weight_fraction": 0.33987500531579373 |
| }, |
| { |
| "cas": "SMILES:C=C(C)C1CC=C(C)C(OC(C)=O)C1", |
| "weight_fraction": 0.2959314848378573 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B036-R3", |
| "block_id": "V2-B036", |
| "formula": [ |
| { |
| "cas": "SMILES:CCOC(=O)CCCCCCCCC(=O)OCC", |
| "weight_fraction": 0.1924344430235294 |
| }, |
| { |
| "cas": "SMILES:CCC(C)C=O", |
| "weight_fraction": 0.21735560604990412 |
| }, |
| { |
| "cas": "SMILES:CC(C=O)=Cc1ccccc1", |
| "weight_fraction": 0.25492136386574266 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC=O", |
| "weight_fraction": 0.3352885870608239 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B036-R4", |
| "block_id": "V2-B036", |
| "formula": [ |
| { |
| "cas": "SMILES:CCC(CC)C(=O)O", |
| "weight_fraction": 0.25097506506682726 |
| }, |
| { |
| "cas": "141-12-8", |
| "weight_fraction": 0.3375905397005692 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCOC(C)=O", |
| "weight_fraction": 0.07537747988811909 |
| }, |
| { |
| "cas": "SMILES:CCS", |
| "weight_fraction": 0.16811901767854665 |
| }, |
| { |
| "cas": "99-85-4", |
| "weight_fraction": 0.16793789766593786 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B037-R1", |
| "block_id": "V2-B037", |
| "formula": [ |
| { |
| "cas": "674-86-6", |
| "weight_fraction": 0.07374907678151736 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1-c1ccccc1", |
| "weight_fraction": 0.1152756061173574 |
| }, |
| { |
| "cas": "SMILES:CC(C)C=O", |
| "weight_fraction": 0.11313659566459171 |
| }, |
| { |
| "cas": "SMILES:CCS", |
| "weight_fraction": 0.05862817552570476 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)C(C)O", |
| "weight_fraction": 0.2833794110419403 |
| }, |
| { |
| "cas": "NATURAL:9000-05-9", |
| "weight_fraction": 0.3558311348688885 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B037-R2", |
| "block_id": "V2-B037", |
| "formula": [ |
| { |
| "cas": "SMILES:Cc1ccccc1C", |
| "weight_fraction": 0.14144793001282194 |
| }, |
| { |
| "cas": "SMILES:O=C1CCCO1", |
| "weight_fraction": 0.001133652019799405 |
| }, |
| { |
| "cas": "SMILES:O=CC=O", |
| "weight_fraction": 0.08336673472821753 |
| }, |
| { |
| "cas": "SMILES:COC(C)=O", |
| "weight_fraction": 0.010386538793865236 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)c1ccccc1N", |
| "weight_fraction": 0.13088156996346523 |
| }, |
| { |
| "cas": "SMILES:C=CC=O", |
| "weight_fraction": 0.28011530297390347 |
| }, |
| { |
| "cas": "SMILES:O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO", |
| "weight_fraction": 0.08662488058082951 |
| }, |
| { |
| "cas": "SMILES:CCCCCC#CC(=O)OC", |
| "weight_fraction": 0.11457356057609477 |
| }, |
| { |
| "cas": "SMILES:CC(O)COCC(C)O", |
| "weight_fraction": 0.039808093444828004 |
| }, |
| { |
| "cas": "SMILES:O=C1CCc2ccccc2O1", |
| "weight_fraction": 0.1116617369061749 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B037-R3", |
| "block_id": "V2-B037", |
| "formula": [ |
| { |
| "cas": "816-66-0", |
| "weight_fraction": 0.2148384261059278 |
| }, |
| { |
| "cas": "SMILES:O=C(OOC(=O)c1ccccc1)c1ccccc1", |
| "weight_fraction": 0.11203848338443904 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(C(C)C)cc1", |
| "weight_fraction": 0.08170750152938527 |
| }, |
| { |
| "cas": "123-11-5", |
| "weight_fraction": 0.03757772957545417 |
| }, |
| { |
| "cas": "SMILES:C=C(C)C(=O)OCC", |
| "weight_fraction": 0.03636966870342982 |
| }, |
| { |
| "cas": "SMILES:O=C(OCCc1ccccc1)c1ccccc1", |
| "weight_fraction": 0.11101090689145754 |
| }, |
| { |
| "cas": "SMILES:O=C(Oc1ccccc1)c1ccccc1", |
| "weight_fraction": 0.03256180065146951 |
| }, |
| { |
| "cas": "SMILES:CC(CC=O)c1ccc(C(C)(C)C)cc1", |
| "weight_fraction": 0.1029143848808037 |
| }, |
| { |
| "cas": "SMILES:CCCCC(=O)O", |
| "weight_fraction": 0.2709810982776333 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B037-R4", |
| "block_id": "V2-B037", |
| "formula": [ |
| { |
| "cas": "89-43-0", |
| "weight_fraction": 0.020397019463408543 |
| }, |
| { |
| "cas": "600-18-0", |
| "weight_fraction": 0.20754343283137583 |
| }, |
| { |
| "cas": "21145-77-7", |
| "weight_fraction": 0.2042270733404686 |
| }, |
| { |
| "cas": "NATURAL:8000-66-6", |
| "weight_fraction": 0.2983784573859278 |
| }, |
| { |
| "cas": "1132639-46-3", |
| "weight_fraction": 0.26945401697881927 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B038-R1", |
| "block_id": "V2-B038", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCC#CC(=O)OC", |
| "weight_fraction": 0.058285040712707736 |
| }, |
| { |
| "cas": "SMILES:c1ccc(-c2ccccc2)cc1", |
| "weight_fraction": 0.06740789461242729 |
| }, |
| { |
| "cas": "SMILES:COCOC", |
| "weight_fraction": 0.0983170301709 |
| }, |
| { |
| "cas": "SMILES:COC(=O)C=Cc1ccccc1", |
| "weight_fraction": 0.20940850587617446 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)OC", |
| "weight_fraction": 0.19137287048508772 |
| }, |
| { |
| "cas": "89-78-1", |
| "weight_fraction": 0.07900679258498883 |
| }, |
| { |
| "cas": "SMILES:CC(C)CC(=O)OCc1ccccc1", |
| "weight_fraction": 0.14718342312959373 |
| }, |
| { |
| "cas": "54452-50-3", |
| "weight_fraction": 0.08494633100010461 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl", |
| "weight_fraction": 0.03769117630755829 |
| }, |
| { |
| "cas": "16409-43-1", |
| "weight_fraction": 0.026380935120457555 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B038-R2", |
| "block_id": "V2-B038", |
| "formula": [ |
| { |
| "cas": "SMILES:Cc1ccccc1C", |
| "weight_fraction": 0.12924381983844999 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)C", |
| "weight_fraction": 0.09677614731934682 |
| }, |
| { |
| "cas": "SMILES:CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1", |
| "weight_fraction": 0.16249457405943732 |
| }, |
| { |
| "cas": "SMILES:CC=CC=CCO", |
| "weight_fraction": 0.09041850152347337 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CCCCCCCCC(=O)OCC", |
| "weight_fraction": 0.22716272390619333 |
| }, |
| { |
| "cas": "SMILES:O=C(OOC(=O)c1ccccc1)c1ccccc1", |
| "weight_fraction": 0.04095466902601625 |
| }, |
| { |
| "cas": "141-25-3", |
| "weight_fraction": 0.14878458975418068 |
| }, |
| { |
| "cas": "SMILES:CC1CCC(=O)O1", |
| "weight_fraction": 0.10416497457290225 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B038-R3", |
| "block_id": "V2-B038", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.13180962570099095 |
| }, |
| { |
| "cas": "141-78-6", |
| "weight_fraction": 0.20901458189263597 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCCc1ccccc1", |
| "weight_fraction": 0.1625170284745148 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)(C)CCc1ccccc1", |
| "weight_fraction": 0.10901358733660853 |
| }, |
| { |
| "cas": "SMILES:CN(C)C", |
| "weight_fraction": 0.03467277689607914 |
| }, |
| { |
| "cas": "97-53-0", |
| "weight_fraction": 0.07901333552431956 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCCOCCO", |
| "weight_fraction": 0.09882692894265104 |
| }, |
| { |
| "cas": "SMILES:NC(CC(=O)O)C(=O)O", |
| "weight_fraction": 0.015919742581939008 |
| }, |
| { |
| "cas": "SMILES:CCCN(CCC)CCC", |
| "weight_fraction": 0.04247248709557146 |
| }, |
| { |
| "cas": "SMILES:CC1=CCC(C(C)C)C=C1", |
| "weight_fraction": 0.11673990555468973 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B038-R4", |
| "block_id": "V2-B038", |
| "formula": [ |
| { |
| "cas": "105-86-2", |
| "weight_fraction": 0.09080447610167353 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(COC(C)=O)cc1", |
| "weight_fraction": 0.1300651147286747 |
| }, |
| { |
| "cas": "SMILES:O=CCc1ccccc1", |
| "weight_fraction": 0.07862467149851969 |
| }, |
| { |
| "cas": "2173-56-0", |
| "weight_fraction": 0.14660995962009343 |
| }, |
| { |
| "cas": "SMILES:CC(C)CCCC(C)CCO", |
| "weight_fraction": 0.01614321591866557 |
| }, |
| { |
| "cas": "127-91-3", |
| "weight_fraction": 0.0266031075773849 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(OC(=O)C(C)C)cc1", |
| "weight_fraction": 0.20236194447284928 |
| }, |
| { |
| "cas": "106-24-1", |
| "weight_fraction": 0.008299614589551252 |
| }, |
| { |
| "cas": "SMILES:CCCOC(=O)CCCCC(=O)OCCC", |
| "weight_fraction": 0.216074474966206 |
| }, |
| { |
| "cas": "SMILES:CC1CO1", |
| "weight_fraction": 0.08441342052638175 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B039-R1", |
| "block_id": "V2-B039", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(=O)C(C)=O", |
| "weight_fraction": 0.16360949889052173 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC=O", |
| "weight_fraction": 0.20775761393711403 |
| }, |
| { |
| "cas": "SMILES:Cc1ccnc(C)c1", |
| "weight_fraction": 0.3562215123616226 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCC", |
| "weight_fraction": 0.06387753941239 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)OC", |
| "weight_fraction": 0.20853383539835163 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B039-R2", |
| "block_id": "V2-B039", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCOC(=O)CCCCC(=O)OCCC", |
| "weight_fraction": 0.25959544644423654 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)C", |
| "weight_fraction": 0.0774083109015802 |
| }, |
| { |
| "cas": "SMILES:CC(C)=CCCC(C)CC=O", |
| "weight_fraction": 0.1917470956567078 |
| }, |
| { |
| "cas": "76-49-3", |
| "weight_fraction": 0.11731471225282865 |
| }, |
| { |
| "cas": "14901-07-6", |
| "weight_fraction": 0.3539344347446469 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B039-R3", |
| "block_id": "V2-B039", |
| "formula": [ |
| { |
| "cas": "SMILES:CC=Cc1ccc(OC)c(OC)c1", |
| "weight_fraction": 0.37057484894170983 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCOC=O", |
| "weight_fraction": 0.1785159007690787 |
| }, |
| { |
| "cas": "6790-58-9", |
| "weight_fraction": 0.125839305647625 |
| }, |
| { |
| "cas": "SMILES:Cc1cncc(C)n1", |
| "weight_fraction": 0.13825393874105252 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC", |
| "weight_fraction": 0.18681600590053388 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B039-R4", |
| "block_id": "V2-B039", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCCOC(C)=O", |
| "weight_fraction": 0.15593766487783503 |
| }, |
| { |
| "cas": "121-34-6", |
| "weight_fraction": 0.3448787281649492 |
| }, |
| { |
| "cas": "SMILES:CCCCCS", |
| "weight_fraction": 0.07597686831618682 |
| }, |
| { |
| "cas": "65405-77-8", |
| "weight_fraction": 0.14462596122227425 |
| }, |
| { |
| "cas": "SMILES:C=Cc1ccccc1", |
| "weight_fraction": 0.2785807774187547 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B040-R1", |
| "block_id": "V2-B040", |
| "formula": [ |
| { |
| "cas": "SMILES:CCOCC", |
| "weight_fraction": 0.228607484179513 |
| }, |
| { |
| "cas": "SMILES:CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C", |
| "weight_fraction": 0.12460417532358861 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC#CC(=O)OC", |
| "weight_fraction": 0.11939305076414998 |
| }, |
| { |
| "cas": "SMILES:CC1CO1", |
| "weight_fraction": 0.16786916218894224 |
| }, |
| { |
| "cas": "SMILES:C=CCCCCCC", |
| "weight_fraction": 0.35952612754380614 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B040-R2", |
| "block_id": "V2-B040", |
| "formula": [ |
| { |
| "cas": "141-78-6", |
| "weight_fraction": 0.14534497456715395 |
| }, |
| { |
| "cas": "515-69-5", |
| "weight_fraction": 0.11239513946565945 |
| }, |
| { |
| "cas": "119-64-2", |
| "weight_fraction": 0.35115490938698174 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)N(C)CC(=O)O", |
| "weight_fraction": 0.12584549855480145 |
| }, |
| { |
| "cas": "SMILES:CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1", |
| "weight_fraction": 0.2652594780254035 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B040-R3", |
| "block_id": "V2-B040", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", |
| "weight_fraction": 0.17572939526592285 |
| }, |
| { |
| "cas": "SMILES:CNc1ccccc1C(=O)OC", |
| "weight_fraction": 0.19191341702733433 |
| }, |
| { |
| "cas": "SMILES:C1CCNCC1", |
| "weight_fraction": 0.09487794402187869 |
| }, |
| { |
| "cas": "84-66-2", |
| "weight_fraction": 0.19704107559136697 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1-c1ccccc1", |
| "weight_fraction": 0.34043816809349703 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B040-R4", |
| "block_id": "V2-B040", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCN", |
| "weight_fraction": 0.22290618208460886 |
| }, |
| { |
| "cas": "SMILES:CCC(C=O)CC", |
| "weight_fraction": 0.1834354480781516 |
| }, |
| { |
| "cas": "SMILES:C=CCCCCCCCCC(=O)O", |
| "weight_fraction": 0.13841609553304085 |
| }, |
| { |
| "cas": "SMILES:C=CCc1ccc(OC)c(OC)c1", |
| "weight_fraction": 0.3263788141750206 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)OCC", |
| "weight_fraction": 0.12886346012917818 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B041-R1", |
| "block_id": "V2-B041", |
| "formula": [ |
| { |
| "cas": "SMILES:CC1CCC(C(C)C)C(=O)C1", |
| "weight_fraction": 0.09205163686586539 |
| }, |
| { |
| "cas": "SMILES:CCCCCC(C)=O", |
| "weight_fraction": 0.009209503311025165 |
| }, |
| { |
| "cas": "SMILES:CC1=C(O)C(=O)CC1", |
| "weight_fraction": 0.1755543450443266 |
| }, |
| { |
| "cas": "104-55-2", |
| "weight_fraction": 0.10619872615666154 |
| }, |
| { |
| "cas": "SMILES:O=CCCc1ccccc1", |
| "weight_fraction": 0.24029478457491993 |
| }, |
| { |
| "cas": "140-39-6", |
| "weight_fraction": 0.08250642130436113 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)OC", |
| "weight_fraction": 0.14429293609037902 |
| }, |
| { |
| "cas": "SMILES:CCOCC", |
| "weight_fraction": 0.0012337391313891949 |
| }, |
| { |
| "cas": "SMILES:CCS", |
| "weight_fraction": 0.05437769908305352 |
| }, |
| { |
| "cas": "SMILES:CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C", |
| "weight_fraction": 0.09428020843801832 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B041-R2", |
| "block_id": "V2-B041", |
| "formula": [ |
| { |
| "cas": "SMILES:CCOC(=O)CC", |
| "weight_fraction": 0.007949793768414495 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(C)C", |
| "weight_fraction": 0.23895779256124014 |
| }, |
| { |
| "cas": "SMILES:CC(=O)c1ccc(O)cc1", |
| "weight_fraction": 0.08389299806883393 |
| }, |
| { |
| "cas": "14901-07-6", |
| "weight_fraction": 0.22775682167736727 |
| }, |
| { |
| "cas": "SMILES:O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO", |
| "weight_fraction": 0.033791143858868805 |
| }, |
| { |
| "cas": "SMILES:CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1", |
| "weight_fraction": 0.23631396307136612 |
| }, |
| { |
| "cas": "SMILES:CCC(C)C=O", |
| "weight_fraction": 0.15878601925298919 |
| }, |
| { |
| "cas": "SMILES:CCCCCS", |
| "weight_fraction": 0.012551467740920186 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B041-R3", |
| "block_id": "V2-B041", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCC(=O)OCC", |
| "weight_fraction": 0.22225569209680227 |
| }, |
| { |
| "cas": "87-44-5", |
| "weight_fraction": 0.12933693392089052 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC=CC(=O)OC", |
| "weight_fraction": 0.03334723772265992 |
| }, |
| { |
| "cas": "104-67-6", |
| "weight_fraction": 0.07715656316555815 |
| }, |
| { |
| "cas": "120-51-4", |
| "weight_fraction": 0.05678038866395721 |
| }, |
| { |
| "cas": "SMILES:CC(C)CCOC(=O)c1ccccc1", |
| "weight_fraction": 0.18409607080100357 |
| }, |
| { |
| "cas": "SMILES:Cc1ccccc1C", |
| "weight_fraction": 0.19670819947940058 |
| }, |
| { |
| "cas": "SMILES:OC[C@@H](O)C(O)[C@@H](O)CO", |
| "weight_fraction": 0.03353785126222839 |
| }, |
| { |
| "cas": "140-11-4", |
| "weight_fraction": 0.011413461283893563 |
| }, |
| { |
| "cas": "SMILES:O=C(O)C1CCCCC1", |
| "weight_fraction": 0.05536760160360597 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B041-R4", |
| "block_id": "V2-B041", |
| "formula": [ |
| { |
| "cas": "121-33-5", |
| "weight_fraction": 0.11847745869916623 |
| }, |
| { |
| "cas": "99-85-4", |
| "weight_fraction": 0.23734247418626764 |
| }, |
| { |
| "cas": "SMILES:CC(C=O)=Cc1ccccc1", |
| "weight_fraction": 0.06331677744704811 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)(C)CCc1ccccc1", |
| "weight_fraction": 0.2187114515670096 |
| }, |
| { |
| "cas": "100-52-7", |
| "weight_fraction": 0.0024367895028067333 |
| }, |
| { |
| "cas": "SMILES:CC(=O)CC(=O)c1ccccc1", |
| "weight_fraction": 0.08953533928105295 |
| }, |
| { |
| "cas": "928-96-1", |
| "weight_fraction": 0.013021184894820431 |
| }, |
| { |
| "cas": "99-96-7", |
| "weight_fraction": 0.04171775710293333 |
| }, |
| { |
| "cas": "78-70-6", |
| "weight_fraction": 0.14890820967878368 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC", |
| "weight_fraction": 0.0665325576401111 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B042-R1", |
| "block_id": "V2-B042", |
| "formula": [ |
| { |
| "cas": "SMILES:O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1", |
| "weight_fraction": 0.18474879121596965 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O", |
| "weight_fraction": 0.10686440222214409 |
| }, |
| { |
| "cas": "SMILES:CCCN(CCC)CCC", |
| "weight_fraction": 0.17000359586040373 |
| }, |
| { |
| "cas": "75-07-0", |
| "weight_fraction": 0.04077648734933106 |
| }, |
| { |
| "cas": "SMILES:CCCC1CCC(=O)O1", |
| "weight_fraction": 0.11764437884319434 |
| }, |
| { |
| "cas": "SMILES:NC(Cc1ccccc1)C(=O)O", |
| "weight_fraction": 0.14759594642977308 |
| }, |
| { |
| "cas": "SMILES:O=C(O)CCC(=O)O", |
| "weight_fraction": 0.04232815428720453 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(O)cc1C", |
| "weight_fraction": 0.1621989185545017 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)O", |
| "weight_fraction": 0.027839325237477733 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B042-R2", |
| "block_id": "V2-B042", |
| "formula": [ |
| { |
| "cas": "106-26-3", |
| "weight_fraction": 0.04697868145230472 |
| }, |
| { |
| "cas": "NATURAL:8016-96-4", |
| "weight_fraction": 0.5664966227992128 |
| }, |
| { |
| "cas": "NATURAL:8023-83-4", |
| "weight_fraction": 0.38652469574848247 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B042-R3", |
| "block_id": "V2-B042", |
| "formula": [ |
| { |
| "cas": "SMILES:Oc1ccccc1", |
| "weight_fraction": 0.13441560331322766 |
| }, |
| { |
| "cas": "SMILES:COC(=O)c1ccccc1O", |
| "weight_fraction": 0.12956160106809186 |
| }, |
| { |
| "cas": "SMILES:NCCCCN", |
| "weight_fraction": 0.11699095868729333 |
| }, |
| { |
| "cas": "SMILES:CC(C)(C)c1ccc(O)cc1", |
| "weight_fraction": 0.051709052121875945 |
| }, |
| { |
| "cas": "507-70-0", |
| "weight_fraction": 0.1728735526613767 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC=O", |
| "weight_fraction": 0.1169152007858685 |
| }, |
| { |
| "cas": "SMILES:CC(C)C(=O)OCc1ccccc1", |
| "weight_fraction": 0.08065846954566597 |
| }, |
| { |
| "cas": "SMILES:O=Cc1ccccc1O", |
| "weight_fraction": 0.11187101570254618 |
| }, |
| { |
| "cas": "100-51-6", |
| "weight_fraction": 0.03610996131406719 |
| }, |
| { |
| "cas": "600-18-0", |
| "weight_fraction": 0.04889458479998668 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B042-R4", |
| "block_id": "V2-B042", |
| "formula": [ |
| { |
| "cas": "SMILES:COC(=O)Cc1ccccc1", |
| "weight_fraction": 0.16895616564852506 |
| }, |
| { |
| "cas": "SMILES:C=CC(C)(CCC=C(C)C)OC(=O)C(C)C", |
| "weight_fraction": 0.09145822772120883 |
| }, |
| { |
| "cas": "SMILES:BrC=Cc1ccccc1", |
| "weight_fraction": 0.0880590322010797 |
| }, |
| { |
| "cas": "SMILES:CC(C)=C1CCC(C)CC1=O", |
| "weight_fraction": 0.0958478352023797 |
| }, |
| { |
| "cas": "SMILES:O=C(O)C(O)C(O)C(=O)O", |
| "weight_fraction": 0.07225140857251695 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.15298361798667534 |
| }, |
| { |
| "cas": "SMILES:O=CCCCC=O", |
| "weight_fraction": 0.036723056703162456 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCC(=O)N(C)CC(=O)O", |
| "weight_fraction": 0.10001315529495987 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", |
| "weight_fraction": 0.05303142779148619 |
| }, |
| { |
| "cas": "SMILES:Cc1cncc(C)n1", |
| "weight_fraction": 0.14067607287800601 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B043-R1", |
| "block_id": "V2-B043", |
| "formula": [ |
| { |
| "cas": "SMILES:CN(C)C", |
| "weight_fraction": 0.08378611252660019 |
| }, |
| { |
| "cas": "SMILES:O=C(O)CCCC(=O)O", |
| "weight_fraction": 0.09190183274137528 |
| }, |
| { |
| "cas": "99-50-3", |
| "weight_fraction": 0.012770797787204573 |
| }, |
| { |
| "cas": "SMILES:CC(CC=O)c1ccc(C(C)(C)C)cc1", |
| "weight_fraction": 0.014909325519273622 |
| }, |
| { |
| "cas": "SMILES:C=Cc1ccc(O)c(OC)c1", |
| "weight_fraction": 0.1320237571156558 |
| }, |
| { |
| "cas": "66068-84-6", |
| "weight_fraction": 0.1435775550897082 |
| }, |
| { |
| "cas": "SMILES:CCCCC=O", |
| "weight_fraction": 0.1131568254097334 |
| }, |
| { |
| "cas": "87-44-5", |
| "weight_fraction": 0.19680974776180368 |
| }, |
| { |
| "cas": "SMILES:C=CC(C)(CCC=C(C)C)OC(=O)C(C)C", |
| "weight_fraction": 0.15740504052369533 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OCC=Cc1ccccc1", |
| "weight_fraction": 0.053659005524949864 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B043-R2", |
| "block_id": "V2-B043", |
| "formula": [ |
| { |
| "cas": "SMILES:COc1ccc(CO)cc1", |
| "weight_fraction": 0.14731523364711113 |
| }, |
| { |
| "cas": "SMILES:O=C(O)C(=O)Cc1ccccc1", |
| "weight_fraction": 0.021001095790453582 |
| }, |
| { |
| "cas": "SMILES:CC(C)(c1ccc(O)cc1)c1ccc(O)cc1", |
| "weight_fraction": 0.018431005066998487 |
| }, |
| { |
| "cas": "SMILES:C=Cc1ccccc1", |
| "weight_fraction": 0.25676634543026744 |
| }, |
| { |
| "cas": "SMILES:CCCSCCC", |
| "weight_fraction": 0.13544539470200195 |
| }, |
| { |
| "cas": "121-34-6", |
| "weight_fraction": 0.18902645129826384 |
| }, |
| { |
| "cas": "120-57-0", |
| "weight_fraction": 0.13272335906074245 |
| }, |
| { |
| "cas": "SMILES:COc1cc(C)ccc1O", |
| "weight_fraction": 0.09929111500416114 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B043-R3", |
| "block_id": "V2-B043", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(=O)CC(=O)c1ccccc1", |
| "weight_fraction": 0.2200017489320233 |
| }, |
| { |
| "cas": "SMILES:O=C(OCCc1ccccc1)c1ccccc1", |
| "weight_fraction": 0.10958495435290733 |
| }, |
| { |
| "cas": "SMILES:CCCCCCN", |
| "weight_fraction": 0.04642392720768731 |
| }, |
| { |
| "cas": "127-91-3", |
| "weight_fraction": 0.19281342755796965 |
| }, |
| { |
| "cas": "SMILES:CC(=O)c1ccc(Cl)cc1", |
| "weight_fraction": 0.01574324236943058 |
| }, |
| { |
| "cas": "SMILES:C1CNCCN1", |
| "weight_fraction": 0.14180144101783806 |
| }, |
| { |
| "cas": "SMILES:CC1=CCC2CC1C2(C)C", |
| "weight_fraction": 0.12008039906907969 |
| }, |
| { |
| "cas": "151-05-3", |
| "weight_fraction": 0.001337773940137807 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)Cc1ccccc1", |
| "weight_fraction": 0.045089523463284785 |
| }, |
| { |
| "cas": "SMILES:Cc1ccc(OC(=O)C(C)C)cc1", |
| "weight_fraction": 0.10712356208964147 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B043-R4", |
| "block_id": "V2-B043", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCOC(=O)CCCCC(=O)OCCC", |
| "weight_fraction": 0.020709840286517556 |
| }, |
| { |
| "cas": "2216-51-5", |
| "weight_fraction": 0.06720123187412341 |
| }, |
| { |
| "cas": "SMILES:CC(C)=CCCC(C)CC=O", |
| "weight_fraction": 0.06443807314086299 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC", |
| "weight_fraction": 0.14458013253510915 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)C(C)C", |
| "weight_fraction": 0.13019598843867494 |
| }, |
| { |
| "cas": "SMILES:CC(C)c1ccc(C=O)cc1", |
| "weight_fraction": 0.03309221617488733 |
| }, |
| { |
| "cas": "SMILES:Cc1ccccc1", |
| "weight_fraction": 0.20516968371136018 |
| }, |
| { |
| "cas": "77-42-9", |
| "weight_fraction": 0.04990950825753768 |
| }, |
| { |
| "cas": "14901-07-6", |
| "weight_fraction": 0.14356464205591588 |
| }, |
| { |
| "cas": "65405-77-8", |
| "weight_fraction": 0.1411386835250108 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B044-R1", |
| "block_id": "V2-B044", |
| "formula": [ |
| { |
| "cas": "150-84-5", |
| "weight_fraction": 0.10689877690369418 |
| }, |
| { |
| "cas": "SMILES:O=COCc1ccccc1", |
| "weight_fraction": 0.3421456630435055 |
| }, |
| { |
| "cas": "99-50-3", |
| "weight_fraction": 0.27178261488525324 |
| }, |
| { |
| "cas": "SMILES:CCCCC(=O)O", |
| "weight_fraction": 0.27917294516754704 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B044-R2", |
| "block_id": "V2-B044", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC", |
| "weight_fraction": 0.15925588917920905 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCCC(C)C", |
| "weight_fraction": 0.22678241649921857 |
| }, |
| { |
| "cas": "SMILES:CCC(C)=O", |
| "weight_fraction": 0.22857013299571807 |
| }, |
| { |
| "cas": "75-07-0", |
| "weight_fraction": 0.3308145533538622 |
| }, |
| { |
| "cas": "99-96-7", |
| "weight_fraction": 0.054577007971992206 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B044-R3", |
| "block_id": "V2-B044", |
| "formula": [ |
| { |
| "cas": "106-26-3", |
| "weight_fraction": 0.1667022555796882 |
| }, |
| { |
| "cas": "SMILES:CC(O)CC(C)(C)O", |
| "weight_fraction": 0.041810194214832765 |
| }, |
| { |
| "cas": "140-39-6", |
| "weight_fraction": 0.29010032664561475 |
| }, |
| { |
| "cas": "SMILES:CCOCC", |
| "weight_fraction": 0.22518587338906837 |
| }, |
| { |
| "cas": "SMILES:COC(=O)CC(=O)OC", |
| "weight_fraction": 0.27620135017079583 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B044-R4", |
| "block_id": "V2-B044", |
| "formula": [ |
| { |
| "cas": "513-86-0", |
| "weight_fraction": 0.29140375591270706 |
| }, |
| { |
| "cas": "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", |
| "weight_fraction": 0.053952770372517465 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC(C)(C)C1CCC(C)CC1", |
| "weight_fraction": 0.29725846769132447 |
| }, |
| { |
| "cas": "SMILES:O=CC=O", |
| "weight_fraction": 0.1742295226833674 |
| }, |
| { |
| "cas": "43052-87-5", |
| "weight_fraction": 0.18315548334008355 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B045-R1", |
| "block_id": "V2-B045", |
| "formula": [ |
| { |
| "cas": "SMILES:CCC(=O)O", |
| "weight_fraction": 0.23673828219482304 |
| }, |
| { |
| "cas": "SMILES:CCCCCC#CC(=O)OC", |
| "weight_fraction": 0.2103057584502347 |
| }, |
| { |
| "cas": "54452-50-3", |
| "weight_fraction": 0.23140835049337855 |
| }, |
| { |
| "cas": "89-86-1", |
| "weight_fraction": 0.2784424220228189 |
| }, |
| { |
| "cas": "141-78-6", |
| "weight_fraction": 0.04310518683874492 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B045-R2", |
| "block_id": "V2-B045", |
| "formula": [ |
| { |
| "cas": "SMILES:O=C(O)CO", |
| "weight_fraction": 0.26881390274310024 |
| }, |
| { |
| "cas": "SMILES:CCCOC(C)=O", |
| "weight_fraction": 0.14239678580055992 |
| }, |
| { |
| "cas": "SMILES:O=C(Oc1ccccc1)c1ccccc1", |
| "weight_fraction": 0.2652187979002432 |
| }, |
| { |
| "cas": "16409-43-1", |
| "weight_fraction": 0.0849690872139912 |
| }, |
| { |
| "cas": "SMILES:CC(C)c1ccc(C=O)cc1", |
| "weight_fraction": 0.23860142634210527 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B045-R3", |
| "block_id": "V2-B045", |
| "formula": [ |
| { |
| "cas": "105-53-3", |
| "weight_fraction": 0.2558038609435535 |
| }, |
| { |
| "cas": "501-52-0", |
| "weight_fraction": 0.22489533870004164 |
| }, |
| { |
| "cas": "SMILES:CCCCC(CC)COC(C)=O", |
| "weight_fraction": 0.2416988762581111 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(CO)cc1", |
| "weight_fraction": 0.27760192409829376 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B045-R4", |
| "block_id": "V2-B045", |
| "formula": [ |
| { |
| "cas": "SMILES:CCC(C)CC(=O)O", |
| "weight_fraction": 0.248254135111201 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1OC", |
| "weight_fraction": 0.2707501232587896 |
| }, |
| { |
| "cas": "SMILES:CCOCC", |
| "weight_fraction": 0.03319304530467603 |
| }, |
| { |
| "cas": "SMILES:CCC(C)=O", |
| "weight_fraction": 0.18286525469863613 |
| }, |
| { |
| "cas": "SMILES:CCNCC", |
| "weight_fraction": 0.26493744162669713 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B046-R1", |
| "block_id": "V2-B046", |
| "formula": [ |
| { |
| "cas": "SMILES:COC(=O)CCc1ccccc1", |
| "weight_fraction": 0.3355336981775072 |
| }, |
| { |
| "cas": "SMILES:O=C(Oc1ccccc1)c1ccccc1", |
| "weight_fraction": 0.25745878975810504 |
| }, |
| { |
| "cas": "24851-98-7", |
| "weight_fraction": 0.19899080694979307 |
| }, |
| { |
| "cas": "16409-43-1", |
| "weight_fraction": 0.005241895156516341 |
| }, |
| { |
| "cas": "122-40-7", |
| "weight_fraction": 0.2027748099580782 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B046-R2", |
| "block_id": "V2-B046", |
| "formula": [ |
| { |
| "cas": "706-14-9", |
| "weight_fraction": 0.3248198405152868 |
| }, |
| { |
| "cas": "SMILES:C=Cc1ccc(O)c(OC)c1", |
| "weight_fraction": 0.11865325347763564 |
| }, |
| { |
| "cas": "141-25-3", |
| "weight_fraction": 0.18366207413766206 |
| }, |
| { |
| "cas": "2039-67-0", |
| "weight_fraction": 0.278313875353865 |
| }, |
| { |
| "cas": "99-50-3", |
| "weight_fraction": 0.09455095651555052 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B046-R3", |
| "block_id": "V2-B046", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCC=O", |
| "weight_fraction": 0.18655525871986317 |
| }, |
| { |
| "cas": "120-51-4", |
| "weight_fraction": 0.32647191184679436 |
| }, |
| { |
| "cas": "SMILES:C#CCO", |
| "weight_fraction": 0.2620529830567033 |
| }, |
| { |
| "cas": "110-17-8", |
| "weight_fraction": 0.22491984637663917 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B046-R4", |
| "block_id": "V2-B046", |
| "formula": [ |
| { |
| "cas": "107-75-5", |
| "weight_fraction": 0.011589811001381052 |
| }, |
| { |
| "cas": "SMILES:CCCC(=O)OCCc1ccccc1", |
| "weight_fraction": 0.20091213127203222 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(C(C)=O)cc1", |
| "weight_fraction": 0.21838693451884764 |
| }, |
| { |
| "cas": "SMILES:CCCOC(=O)CCCCC(=O)OCCC", |
| "weight_fraction": 0.2625648950781451 |
| }, |
| { |
| "cas": "SMILES:CCCCC=O", |
| "weight_fraction": 0.3065462281295941 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B047-R1", |
| "block_id": "V2-B047", |
| "formula": [ |
| { |
| "cas": "SMILES:COC(=O)c1ccccc1O", |
| "weight_fraction": 0.04561208312018077 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)C(C)C", |
| "weight_fraction": 0.025631476381882835 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCCOCCO", |
| "weight_fraction": 0.2822610809613615 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.013962975370168563 |
| }, |
| { |
| "cas": "SMILES:CCCOC(=O)CCC", |
| "weight_fraction": 0.10662098377577678 |
| }, |
| { |
| "cas": "541-91-3", |
| "weight_fraction": 0.1558093126586196 |
| }, |
| { |
| "cas": "138-86-3", |
| "weight_fraction": 0.02832733120211952 |
| }, |
| { |
| "cas": "SMILES:COC=O", |
| "weight_fraction": 0.12691570627819623 |
| }, |
| { |
| "cas": "SMILES:O=Cc1cccs1", |
| "weight_fraction": 0.21485905025169416 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B047-R2", |
| "block_id": "V2-B047", |
| "formula": [ |
| { |
| "cas": "SMILES:CSCCC(=O)O", |
| "weight_fraction": 0.19291419533550008 |
| }, |
| { |
| "cas": "14901-07-6", |
| "weight_fraction": 0.05347546083379716 |
| }, |
| { |
| "cas": "SMILES:N[C@@H](CS)C(=O)O", |
| "weight_fraction": 0.21255850902353177 |
| }, |
| { |
| "cas": "8007-01-0", |
| "weight_fraction": 0.35239345671067546 |
| }, |
| { |
| "cas": "SMILES:CC(C)C(=O)O", |
| "weight_fraction": 0.03650164349008783 |
| }, |
| { |
| "cas": "SMILES:CCCOC(C)=O", |
| "weight_fraction": 0.15215673460640772 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B047-R3", |
| "block_id": "V2-B047", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(=O)OCC(COC(C)=O)OC(C)=O", |
| "weight_fraction": 0.035612833769147964 |
| }, |
| { |
| "cas": "SMILES:O=CCCCC=O", |
| "weight_fraction": 0.07868951134287618 |
| }, |
| { |
| "cas": "SMILES:CS(C)=O", |
| "weight_fraction": 0.27318300394231215 |
| }, |
| { |
| "cas": "SMILES:O=CCCc1ccccc1", |
| "weight_fraction": 0.13487503115315586 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(=O)O", |
| "weight_fraction": 0.03529308740424306 |
| }, |
| { |
| "cas": "SMILES:C=C1C2CCC(C2)C1(C)C", |
| "weight_fraction": 0.09332077556947425 |
| }, |
| { |
| "cas": "713-95-1", |
| "weight_fraction": 0.15075214372515008 |
| }, |
| { |
| "cas": "SMILES:CC(=O)c1ccc(Cl)cc1", |
| "weight_fraction": 0.032234056151891004 |
| }, |
| { |
| "cas": "SMILES:O=C(O)CO", |
| "weight_fraction": 0.029194547997260022 |
| }, |
| { |
| "cas": "100-51-6", |
| "weight_fraction": 0.13684500894448956 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B047-R4", |
| "block_id": "V2-B047", |
| "formula": [ |
| { |
| "cas": "SMILES:CCC(=O)O", |
| "weight_fraction": 0.05616457513769028 |
| }, |
| { |
| "cas": "SMILES:CSC", |
| "weight_fraction": 0.07689480666618773 |
| }, |
| { |
| "cas": "SMILES:CCOC(C)OCC", |
| "weight_fraction": 0.07392627167014415 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC#CC(=O)OC", |
| "weight_fraction": 0.24576783940793587 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1-c1ccccc1", |
| "weight_fraction": 0.12526629298967798 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC(C)=O", |
| "weight_fraction": 0.07975350169376119 |
| }, |
| { |
| "cas": "SMILES:CC1CCC(=O)O1", |
| "weight_fraction": 0.27471437980310637 |
| }, |
| { |
| "cas": "SMILES:C[C@@H](O)[C@H](N)C(=O)O", |
| "weight_fraction": 0.0675123326314962 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B048-R1", |
| "block_id": "V2-B048", |
| "formula": [ |
| { |
| "cas": "SMILES:CC1CCCCN1", |
| "weight_fraction": 0.31962308284975466 |
| }, |
| { |
| "cas": "151-05-3", |
| "weight_fraction": 0.052946790751212516 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCOC(C)=O", |
| "weight_fraction": 0.26006480249248026 |
| }, |
| { |
| "cas": "SMILES:C=CCCCCCCCCCO", |
| "weight_fraction": 0.17706945723005954 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)C(C)C", |
| "weight_fraction": 0.19029586667649306 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B048-R2", |
| "block_id": "V2-B048", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCOC(C)=O", |
| "weight_fraction": 0.2222802488536947 |
| }, |
| { |
| "cas": "97-54-1", |
| "weight_fraction": 0.16328990839456137 |
| }, |
| { |
| "cas": "SMILES:C=CCCCCCC", |
| "weight_fraction": 0.3042892947712646 |
| }, |
| { |
| "cas": "SMILES:CC(C)N", |
| "weight_fraction": 0.31014054798047935 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B048-R3", |
| "block_id": "V2-B048", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCC(=O)OC", |
| "weight_fraction": 0.24150917978253605 |
| }, |
| { |
| "cas": "SMILES:COC(=O)Cc1ccccc1", |
| "weight_fraction": 0.09585540562266466 |
| }, |
| { |
| "cas": "SMILES:CC(CC=O)c1ccc(C(C)(C)C)cc1", |
| "weight_fraction": 0.05492723027235382 |
| }, |
| { |
| "cas": "54464-57-2", |
| "weight_fraction": 0.28186430212176383 |
| }, |
| { |
| "cas": "SMILES:CC(C)(c1ccc(O)cc1)c1ccc(O)cc1", |
| "weight_fraction": 0.32584388220068167 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B048-R4", |
| "block_id": "V2-B048", |
| "formula": [ |
| { |
| "cas": "106-22-9", |
| "weight_fraction": 0.15984184334019585 |
| }, |
| { |
| "cas": "SMILES:CCC(C)CN", |
| "weight_fraction": 0.3164376121354237 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1", |
| "weight_fraction": 0.1981532809558793 |
| }, |
| { |
| "cas": "SMILES:CCS", |
| "weight_fraction": 0.09279299998193218 |
| }, |
| { |
| "cas": "SMILES:CCC(C=O)CC", |
| "weight_fraction": 0.23277426358656894 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B049-R1", |
| "block_id": "V2-B049", |
| "formula": [ |
| { |
| "cas": "SMILES:CC1CCC(C(C)C)CC1", |
| "weight_fraction": 0.07237021172367283 |
| }, |
| { |
| "cas": "SMILES:CC(=O)CC(C)C", |
| "weight_fraction": 0.13965216380028458 |
| }, |
| { |
| "cas": "SMILES:CC(C)N", |
| "weight_fraction": 0.029429608667804148 |
| }, |
| { |
| "cas": "SMILES:O=C(Cc1ccccc1)OCCc1ccccc1", |
| "weight_fraction": 0.1854520025029798 |
| }, |
| { |
| "cas": "SMILES:COc1ccc(CO)cc1", |
| "weight_fraction": 0.0679754783303697 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OC1(C(C)C)C=CC(C)CC1", |
| "weight_fraction": 0.02354907860574231 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCCC(=O)O", |
| "weight_fraction": 0.0727587199465452 |
| }, |
| { |
| "cas": "6790-58-5", |
| "weight_fraction": 0.12510210929072293 |
| }, |
| { |
| "cas": "SMILES:CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC", |
| "weight_fraction": 0.12240365667343983 |
| }, |
| { |
| "cas": "SMILES:OCC1CCCO1", |
| "weight_fraction": 0.16130697045843856 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B049-R2", |
| "block_id": "V2-B049", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C)C(=O)OCCCc1ccccc1", |
| "weight_fraction": 0.13708656457970547 |
| }, |
| { |
| "cas": "SMILES:CCCCCC1CCC(=O)O1", |
| "weight_fraction": 0.084385381493776 |
| }, |
| { |
| "cas": "17283-81-7", |
| "weight_fraction": 0.08818965969767956 |
| }, |
| { |
| "cas": "SMILES:CCCOC=O", |
| "weight_fraction": 0.1990269421469289 |
| }, |
| { |
| "cas": "SMILES:O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O", |
| "weight_fraction": 0.1051131892694832 |
| }, |
| { |
| "cas": "SMILES:O=COCCc1ccccc1", |
| "weight_fraction": 0.07489179580828788 |
| }, |
| { |
| "cas": "SMILES:C=CCCCCCC", |
| "weight_fraction": 0.11234300731737493 |
| }, |
| { |
| "cas": "SMILES:CSC", |
| "weight_fraction": 0.028654716136485604 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCCCC=O", |
| "weight_fraction": 0.17030874355027853 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B049-R3", |
| "block_id": "V2-B049", |
| "formula": [ |
| { |
| "cas": "SMILES:CC(C)(C)C1CCC(=O)CC1", |
| "weight_fraction": 0.11246966769899502 |
| }, |
| { |
| "cas": "SMILES:NCCCC[C@H](N)C(=O)O", |
| "weight_fraction": 0.10638418279693222 |
| }, |
| { |
| "cas": "SMILES:CCCCCC(=O)OCC(C)C", |
| "weight_fraction": 0.06278984151873745 |
| }, |
| { |
| "cas": "SMILES:COC(=O)c1ccc(C)cc1", |
| "weight_fraction": 0.16748610309911618 |
| }, |
| { |
| "cas": "SMILES:C=C(C)C1CC=C(C)C(=O)C1", |
| "weight_fraction": 0.08653088584063663 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", |
| "weight_fraction": 0.13778570842454918 |
| }, |
| { |
| "cas": "SMILES:CC(CC=O)CCCC(C)(C)O", |
| "weight_fraction": 0.15554762221368576 |
| }, |
| { |
| "cas": "SMILES:COc1ccccc1", |
| "weight_fraction": 0.051759520892245045 |
| }, |
| { |
| "cas": "SMILES:CC1=C(O)C(=O)CC1", |
| "weight_fraction": 0.11924646751510248 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B049-R4", |
| "block_id": "V2-B049", |
| "formula": [ |
| { |
| "cas": "SMILES:CSc1ccccc1", |
| "weight_fraction": 0.1234460508520596 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCOC=O", |
| "weight_fraction": 0.20319704058027072 |
| }, |
| { |
| "cas": "SMILES:CCC(=O)CC", |
| "weight_fraction": 0.05181497108926326 |
| }, |
| { |
| "cas": "7779-50-2", |
| "weight_fraction": 0.1331326933973694 |
| }, |
| { |
| "cas": "SMILES:CCC(=O)OCC=Cc1ccccc1", |
| "weight_fraction": 0.0895194023375802 |
| }, |
| { |
| "cas": "SMILES:CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C", |
| "weight_fraction": 0.03901831299670205 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC", |
| "weight_fraction": 0.05917383792843497 |
| }, |
| { |
| "cas": "SMILES:CCCCCCCC(=O)OC", |
| "weight_fraction": 0.023340595376823915 |
| }, |
| { |
| "cas": "SMILES:CCCCCC#CC(=O)OC", |
| "weight_fraction": 0.17301137057467258 |
| }, |
| { |
| "cas": "713-95-1", |
| "weight_fraction": 0.10434572486682324 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B050-R1", |
| "block_id": "V2-B050", |
| "formula": [ |
| { |
| "cas": "SMILES:O=C(O)C=CC(=O)O", |
| "weight_fraction": 0.1254048130802185 |
| }, |
| { |
| "cas": "140-67-0", |
| "weight_fraction": 0.11576007034939452 |
| }, |
| { |
| "cas": "SMILES:CC(C)(c1ccc(O)cc1)c1ccc(O)cc1", |
| "weight_fraction": 0.3105552659057327 |
| }, |
| { |
| "cas": "SMILES:CCCOC(C)=O", |
| "weight_fraction": 0.26501868830284525 |
| }, |
| { |
| "cas": "SMILES:Cc1cncc(C)n1", |
| "weight_fraction": 0.18326116236180914 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B050-R2", |
| "block_id": "V2-B050", |
| "formula": [ |
| { |
| "cas": "SMILES:Cc1ccc(O)c(C)c1", |
| "weight_fraction": 0.23497261782463766 |
| }, |
| { |
| "cas": "68039-33-4", |
| "weight_fraction": 0.06945013290441426 |
| }, |
| { |
| "cas": "SMILES:CC(=O)OCC(COC(C)=O)OC(C)=O", |
| "weight_fraction": 0.16644193094470752 |
| }, |
| { |
| "cas": "SMILES:CCC(=O)OCCC(C)C", |
| "weight_fraction": 0.21047125247638865 |
| }, |
| { |
| "cas": "SMILES:CC(C)COC(=O)c1ccccc1O", |
| "weight_fraction": 0.31866406584985196 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B050-R3", |
| "block_id": "V2-B050", |
| "formula": [ |
| { |
| "cas": "SMILES:CCCCCCCCCCCCCC(=O)OCCCC", |
| "weight_fraction": 0.17172473966059743 |
| }, |
| { |
| "cas": "SMILES:NCC(=O)O", |
| "weight_fraction": 0.11155431207133648 |
| }, |
| { |
| "cas": "141-78-6", |
| "weight_fraction": 0.3250969050658761 |
| }, |
| { |
| "cas": "119-64-2", |
| "weight_fraction": 0.11082508379694672 |
| }, |
| { |
| "cas": "SMILES:CCCCCCC(C)=O", |
| "weight_fraction": 0.2807989594052433 |
| } |
| ] |
| }, |
| { |
| "blind_id": "V2-B050-R4", |
| "block_id": "V2-B050", |
| "formula": [ |
| { |
| "cas": "SMILES:O=C1CCCCC1C1CCCCC1", |
| "weight_fraction": 0.19406700585006262 |
| }, |
| { |
| "cas": "SMILES:CC(=O)c1ccc(Cl)cc1", |
| "weight_fraction": 0.0780810027867834 |
| }, |
| { |
| "cas": "SMILES:CCOC(=O)C=Cc1ccccc1", |
| "weight_fraction": 0.20676725852844044 |
| }, |
| { |
| "cas": "SMILES:O=C(O)C(=O)Cc1ccccc1", |
| "weight_fraction": 0.3365914559310981 |
| }, |
| { |
| "cas": "SMILES:O=C1OCc2ccccc21", |
| "weight_fraction": 0.18449327690361533 |
| } |
| ] |
| } |
| ] |
| } |
|
|
