sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
507,447 | test | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | [M-H]- | null | null | 273.09931 | 20 | null | null | 1 | 6,847 | 0.173371 | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | 0.173371 | [
"COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1",
"CC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)C(=O)OC)C",
"CC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)CC(=O)O)C",
"C1CCN(C(=O)C1)N2C(=O)N(C(=O)N2)C3=CC=CC=C3",
"CC1=NC2=C(C(=O)C(=CN2)C(=O)O)C(=N1)N3CCCC3",
"C1CC(CN(C1)C2=NC(=CO2)C(=O)O)C3=NC=NC=C3",
"CC(C1=NC(=NO1)C2=CC(=NC=C2)C3CC3)NC(=O)O",... | [
0.1733706295490265,
0.14745435118675232,
0.14662308990955353,
0.1423998773097992,
0.14213675260543823,
0.1420164406299591,
0.14083047211170197,
0.13925760984420776,
0.13905158638954163,
0.13836583495140076,
0.13771943747997284,
0.13623176515102386,
0.1361456662416458,
0.1356777846813202,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,448 | test | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | [M+H]+ | null | null | 275.11387 | 20 | null | null | 1 | 6,847 | 0.153141 | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | 0.153141 | [
"COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1",
"CC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)CC(=O)O)C",
"C1CCN2C(=NN=C2COC3=CN=CC(=C3)C(=O)O)C1",
"COC1=NC=CC(=C1)C2CCN3C(=CC(=N3)C(=O)N)O2",
"CC(C1=NC(=NO1)C2=CC(=NC=C2)C3CC3)NC(=O)O",
"C1CC(N2C(=NN(C2=O)CC3=CN=CC=C3)C1)C(=O)O",
"CC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)C(=O)OC)C",
"CC... | [
0.15314096212387085,
0.1446589231491089,
0.14425767958164215,
0.14421671628952026,
0.14419560134410858,
0.14380942285060883,
0.14332468807697296,
0.14302705228328705,
0.14183710515499115,
0.13959823548793793,
0.1395549476146698,
0.1392977386713028,
0.1392824500799179,
0.13904304802417755,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,449 | test | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | [M+H]+ | null | null | 275.11387 | 20 | null | null | 10 | 6,847 | 0.127834 | C1CC(N2C(=NN(C2=O)CC3=CN=CC=C3)C1)C(=O)O | 0.135376 | [
"C1CC(N2C(=NN(C2=O)CC3=CN=CC=C3)C1)C(=O)O",
"CC(C1=NC(=NO1)C2=CC(=NC=C2)C3CC3)NC(=O)O",
"COCC1=CC(=NC(=N1)C2CC2)N3C=CC(=N3)C(=O)O",
"CC1=NOC(=C1)NC(=O)CN2C=NC(=CC2=O)C3CC3",
"C1CCN(C(=O)C1)N2C(=O)N(C(=O)N2)C3=CC=CC=C3",
"C1CCN2C(=NN=C2COC3=CN=CC(=C3)C(=O)O)C1",
"COC1=NC=CC(=C1)C2CCN3C(=CC(=N3)C(=O)N)O2"... | [
0.13537591695785522,
0.13335470855236053,
0.13163834810256958,
0.1316012442111969,
0.13010895252227783,
0.12977781891822815,
0.12944859266281128,
0.12922751903533936,
0.12876085937023163,
0.1278337985277176,
0.1276300847530365,
0.12662777304649353,
0.12659038603305817,
0.12627723813056946,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,450 | test | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | [M+H]+ | null | null | 275.11387 | 60 | null | null | 1 | 6,847 | 0.169851 | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | 0.169851 | [
"COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1",
"CC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)C(=O)OC)C",
"C1CCN(C(=O)C1)N2C(=O)N(C(=O)N2)C3=CC=CC=C3",
"CC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)CC(=O)O)C",
"CC1=NC2=C(C(=O)C(=CN2)C(=O)O)C(=N1)N3CCCC3",
"C1COCC1CN2C(=C(N=N2)C(=O)O)C3=CC=NC=C3",
"C1CC(OC1)CN2C(=C(N=N2)C(=O)O)C3=CC=NC=C3",
... | [
0.16985122859477997,
0.13000355660915375,
0.12911608815193176,
0.12801212072372437,
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0.1246291920542717,
0.12413901090621948,
0.12319200485944748,
0.12259676307439804,
0.12184661626815796,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,451 | test | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | [M+H]+ | null | null | 275.11387 | 15 | null | null | 6,142 | 6,847 | 0.043396 | C1=CC(=CC(=C1)N2C=NN=C2)NC(=O)CCCC(=O)O | 0.115609 | [
"C1=CC(=CC(=C1)N2C=NN=C2)NC(=O)CCCC(=O)O",
"C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NCCCN2C=CN=C2",
"CC1=NOC(=C1)NC(=O)N2CCOC3=C(C2)C=CC=N3",
"CC1=NOC(=C1)NC(=O)CN2C=NC(=CC2=O)C3CC3",
"C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NCCCN2C=CC=N2",
"CC1=NOC(=C1C(=O)NN=CC2=CC=C(C=C2)OC)N",
"C1=CC(=NC(=C1)C(=O)O)C(=O)NCCCN2C=CN=... | [
0.11560863256454468,
0.11402522027492523,
0.11351947486400604,
0.11032853275537491,
0.10904674232006073,
0.10881662368774414,
0.10813435167074203,
0.10807812958955765,
0.10792990028858185,
0.10784967988729477,
0.1074240654706955,
0.10681046545505524,
0.10667811334133148,
0.1066453903913497... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,452 | test | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | [M+H]+ | null | null | 275.11387 | 20 | null | null | 6,466 | 6,847 | 0.042003 | CC1=NOC(=C1)NC(=O)N2CCOC3=C(C2)C=CC=N3 | 0.123214 | [
"CC1=NOC(=C1)NC(=O)N2CCOC3=C(C2)C=CC=N3",
"C1=CC(=CC(=C1)N2C=NN=C2)NC(=O)CCCC(=O)O",
"C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NCCCN2C=CN=C2",
"CC1=NOC(=C1C(=O)NN=CC2=CC=C(C=C2)OC)N",
"CC1=CC(=NC(=N1)NNC(=O)OC2=CC=CC=C2)OC",
"CCC1=NC(=NC(=N1)OC(=O)NC2=CC=CC=C2)OC",
"CC1=NOC(=C1)NC(=O)CN2C=NC(=CC2=O)C3CC3",
"CO... | [
0.1232137605547905,
0.12250269949436188,
0.12164974212646484,
0.12115740031003952,
0.11975625902414322,
0.11909544467926025,
0.11896774917840958,
0.11730998009443283,
0.1172933578491211,
0.1171969622373581,
0.11714217811822891,
0.11689572781324387,
0.11677069962024689,
0.11660074442625046,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,453 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M-H]- | null | null | 273.09931 | 20 | null | null | 3,268 | 6,847 | 0.10483 | C1CCN2C(=NN=C2COC3=CN=CC(=C3)C(=O)O)C1 | 0.152159 | [
"C1CCN2C(=NN=C2COC3=CN=CC(=C3)C(=O)O)C1",
"C1CCN2C(=NN=C2COC3=C(C=CN=C3)C(=O)O)C1",
"C1CC(N2C(=NN(C2=O)CC3=CN=CC=C3)C1)C(=O)O",
"C1CC(CN(C1)C2=NC(=CO2)C(=O)O)C3=NC=NC=C3",
"C1CCN2C(=NN(C2=O)CC3=NC=C(C=C3)C(=O)O)C1",
"C1CC(OC1)CN2C(=C(N=N2)C(=O)O)C3=CC=NC=C3",
"C1CCN2C(=NN(C2=O)CC3=NC(=CC=C3)C(=O)O)C1",
... | [
0.15215887129306793,
0.1518726795911789,
0.15104727447032928,
0.14800125360488892,
0.1477767378091812,
0.1466386467218399,
0.14656558632850647,
0.1465582549571991,
0.14619258046150208,
0.14509133994579315,
0.1443967968225479,
0.1443537324666977,
0.14432157576084137,
0.1433662474155426,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,454 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M-H]- | null | null | 273.09931 | 20 | null | null | 4,628 | 6,847 | 0.085915 | C1CCN2C(=NN=C2COC3=CN=CC(=C3)C(=O)O)C1 | 0.131884 | [
"C1CCN2C(=NN=C2COC3=CN=CC(=C3)C(=O)O)C1",
"C1CC(N2C(=NN(C2=O)CC3=CN=CC=C3)C1)C(=O)O",
"C1CCN2C(=NN=C2COC3=C(C=CN=C3)C(=O)O)C1",
"C1CCN2C(=NN(C2=O)CC3=NC(=CC=C3)C(=O)O)C1",
"COC1=NC=CC(=C1)C2CCN3C(=CC(=N3)C(=O)N)O2",
"CC(C1=NC(=NO1)C2=CC(=NC=C2)C3CC3)NC(=O)O",
"COCC1=CC(=NC(=N1)C2CC2)N3C=CC(=N3)C(=O)O",
... | [
0.13188427686691284,
0.13154393434524536,
0.1315375715494156,
0.1306341588497162,
0.12939408421516418,
0.12916812300682068,
0.12903398275375366,
0.12902170419692993,
0.12830910086631775,
0.12730059027671814,
0.12637671828269958,
0.12604375183582306,
0.12494927644729614,
0.12490849196910858... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,455 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M-H]- | null | null | 273.09931 | 60 | null | null | 499 | 6,847 | 0.098934 | C1C(CN1C(=O)CN2CC(=O)NC2=O)C3=CC=NC=C3 | 0.121647 | [
"C1C(CN1C(=O)CN2CC(=O)NC2=O)C3=CC=NC=C3",
"C1CC(CN(C1)C2=NC(=CO2)C(=O)O)C3=NC=NC=C3",
"C1CCN2C(=NN=C2COC3=C(C=CN=C3)C(=O)O)C1",
"C1CN(CCC1C(=O)O)C(=O)C2=CC=CN3C2=NN=C3",
"C1CC(COC1)N2C(=C(N=N2)C(=O)O)C3=CC=NC=C3",
"C1CC(OC1)CN2C(=C(N=N2)C(=O)O)C3=CC=NC=C3",
"C1CN2C=CN=C2CN1C(=O)CN3C=CC=C3C(=O)O",
"C1C... | [
0.12164706736803055,
0.12070047855377197,
0.12069766223430634,
0.12009574472904205,
0.1199195459485054,
0.11991047859191895,
0.11968176066875458,
0.11938181519508362,
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0.11836203187704086,
0.11828400939702988,
0.11791735887527466,
0.11769580096006393,
0.1174139156937599... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,456 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M-H]- | null | null | 273.09931 | 30 | null | null | 4,576 | 6,847 | 0.087283 | C1CCN2C(=NN(C2=O)CC3=NC(=CC=C3)C(=O)O)C1 | 0.133097 | [
"C1CCN2C(=NN(C2=O)CC3=NC(=CC=C3)C(=O)O)C1",
"C1CCN2C(=NN=C2COC3=CN=CC(=C3)C(=O)O)C1",
"C1CCN2C(=NN=C2COC3=C(C=CN=C3)C(=O)O)C1",
"C1CC(N2C(=NN(C2=O)CC3=CN=CC=C3)C1)C(=O)O",
"COC1=NC=CC(=C1)C2CCN3C(=CC(=N3)C(=O)N)O2",
"COCC1=CC(=NC(=N1)C2CC2)N3C=CC(=N3)C(=O)O",
"C1CCN2C(=NN(C2=O)CC3=NC=C(C=C3)C(=O)O)C1",
... | [
0.1330968737602234,
0.13237817585468292,
0.1319998949766159,
0.13128219544887543,
0.12997755408287048,
0.1299411654472351,
0.12955725193023682,
0.12887082993984222,
0.1286880075931549,
0.12850138545036316,
0.12789136171340942,
0.1270514279603958,
0.1268189400434494,
0.12601019442081451,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,457 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M-H]- | null | null | 273.09931 | 20 | null | null | 6,383 | 6,847 | 0.026195 | CC(CC1=NOC(=N1)C2=NOC(=C2)C3=CC=CO3)NC | 0.109045 | [
"CC(CC1=NOC(=N1)C2=NOC(=C2)C3=CC=CO3)NC",
"COC1=C(C=C2C(=C1)N=C(N2CC3=NOC=C3)N)OC",
"C1=CC(=CC(=C1)N2C=NN=C2)NC(=O)CCCC(=O)O",
"COC1=NNC(=N1)NC(=O)C2CCOC3=CC=CC=C23",
"C1CC(=O)NN=C1C(=O)N2CCOC3=C(C=CC=C32)N",
"COCC(C1=NOC(=N1)CC2=NOC3=CC=CC=C32)N",
"C1CC(=O)NN=C1C(=O)N2CCOC3=C2C=CC(=C3)N",
"CC1=CC(=C(... | [
0.10904484987258911,
0.09976370632648468,
0.09974788874387741,
0.09865476191043854,
0.09844276309013367,
0.09825059771537781,
0.09749741107225418,
0.09727727621793747,
0.09603558480739594,
0.0957011878490448,
0.09560231864452362,
0.0953923910856247,
0.09499864280223846,
0.09481348097324371... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,458 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M+H]+ | null | null | 275.11387 | 20 | null | null | 6,490 | 6,847 | 0.040708 | C1CC(=O)NN=C1C(=O)N2CCOC3=C2C=CC(=C3)N | 0.126944 | [
"C1CC(=O)NN=C1C(=O)N2CCOC3=C2C=CC(=C3)N",
"C1OC2=C(O1)C=C(C=C2)CCNC(=O)NC3=CNN=C3",
"CC(CC1=NOC(=N1)C2=NOC(=C2)C3=CC=CO3)NC",
"CN1C(=CC(=O)N1)C(=O)N2CCC3=CC(=NC=C32)OC",
"COC1=C(C=C2C(=C1)N=C(N2CC3=NOC=C3)N)OC",
"C1COC2=CC=CC=C2C1C3=NN=NN3CCC(=O)O",
"CC1=C(C(=NN1)NC(=O)C2=C3C(=CC=C2)OCCO3)N",
"CCOC(=O... | [
0.12694412469863892,
0.12327376008033752,
0.12061505764722824,
0.12044072151184082,
0.12005606293678284,
0.11983069032430649,
0.1190110296010971,
0.11851796507835388,
0.11819544434547424,
0.11783738434314728,
0.11768721044063568,
0.11766187846660614,
0.11720016598701477,
0.1171791628003120... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,459 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M+H]+ | null | null | 275.11387 | 20 | null | null | 6,668 | 6,847 | 0.02204 | CC(CC1=NOC(=N1)C2=NOC(=C2)C3=CC=CO3)NC | 0.126871 | [
"CC(CC1=NOC(=N1)C2=NOC(=C2)C3=CC=CO3)NC",
"C1OC2=C(O1)C=C(C=C2)CCNC(=O)NC3=CNN=C3",
"COC1=C(C=C2C(=C1)N=C(N2CC3=NOC=C3)N)OC",
"C1CC2=C(C3=C4CN(CCN4N=C3C1)C(=O)O)ON=C2",
"COC1=C(C=C2C(=C1)N=C(N2CC3=CC=NO3)N)OC",
"C1CC(=O)NN=C1C(=O)N2CCOC3=C2C=CC(=C3)N",
"CCOC1=NC2=C(C=C1)NC(=N2)C3=NOC(=C3)COC",
"C1CC(=... | [
0.126870796084404,
0.12161608040332794,
0.12139276415109634,
0.11789221316576004,
0.11787554621696472,
0.1176970899105072,
0.11747835576534271,
0.11708025634288788,
0.11490419507026672,
0.1146678775548935,
0.11461208015680313,
0.114287830889225,
0.11410537362098694,
0.11371718347072601,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,460 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M+H]+ | null | null | 275.11387 | 60 | null | null | 6,469 | 6,847 | 0.048722 | C1COC2=C(O1)C=CC(=C2)CCNC(=O)C3=NNN=C3 | 0.13701 | [
"C1COC2=C(O1)C=CC(=C2)CCNC(=O)C3=NNN=C3",
"C1CC(=O)NN=C1C(=O)N2CCOC3=C2C=CC(=C3)N",
"CC(CC1=NOC(=N1)C2=NOC(=C2)C3=CC=CO3)NC",
"C1OC2=C(O1)C=C(C=C2)CCNC(=O)NC3=CNN=C3",
"CN1C(=CC(=O)N1)C(=O)N2CCC3=CC(=NC=C32)OC",
"CC1=CC(=C2C(=NOC2=N1)C)C3=NC(=NO3)C(C)OC",
"CC1CC2=C(O1)C(=CC(=C2)C(=O)NC3=NNN=C3)OC",
"C... | [
0.13701018691062927,
0.13587874174118042,
0.13529062271118164,
0.13528558611869812,
0.13496993482112885,
0.12951944768428802,
0.12912487983703613,
0.12901732325553894,
0.12881582975387573,
0.1284576952457428,
0.1280144900083542,
0.12801063060760498,
0.12709516286849976,
0.12697678804397583... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,461 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M+H]+ | null | null | 275.11387 | 30 | null | null | 6,528 | 6,847 | 0.012409 | CC(CC1=NOC(=N1)C2=NOC(=C2)C3=CC=CO3)NC | 0.09811 | [
"CC(CC1=NOC(=N1)C2=NOC(=C2)C3=CC=CO3)NC",
"C1OC2=C(O1)C=C(C=C2)CCNC(=O)NC3=CNN=C3",
"COC1=C(C=C2C(=C1)N=C(N2CC3=NOC=C3)N)OC",
"C1CC(=O)NN=C1C(=O)N2CCOC3=C2C=CC(=C3)N",
"CCN1C(=O)N=C2N1C(=O)N(C2)C3=CC=C(C=C3)OC",
"C1CC(=O)NN=C1C(=O)N2CCOC3=C(C=CC=C32)N",
"CCOC1=NC2=C(C=C1)NC(=N2)C3=NOC(=C3)COC",
"COC1=... | [
0.09810975193977356,
0.0948558822274208,
0.09467346966266632,
0.09449683129787445,
0.09188384562730789,
0.09161961078643799,
0.08993726968765259,
0.08985769748687744,
0.08821716904640198,
0.08811232447624207,
0.088008351624012,
0.08791808784008026,
0.08769349008798599,
0.08699126541614532,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,462 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M+H]+ | null | null | 275.11387 | 20 | null | null | 6,566 | 6,847 | -0.005551 | C1CC2=C(C3=C4CN(CCN4N=C3C1)C(=O)O)ON=C2 | 0.085284 | [
"C1CC2=C(C3=C4CN(CCN4N=C3C1)C(=O)O)ON=C2",
"C1CC2=C(C3=C4CN(CCC4=NN3C1)C(=O)O)ON=C2",
"C1OC2=C(O1)C=C(C=C2)CCNC(=O)NC3=CNN=C3",
"CC1=NOC2=NC=NC(=C12)N3C4CCC3C(C4)C(=O)O",
"C1CCC(C1)C(=O)NC2=NN=C3N2C=CC=C3C(=O)O",
"COC1=C(C=CC(=C1)[N+](=O)[O-])N2C3=C(CCC3)C(=N2)N",
"C1C(COC2=CC=CC=C21)C3=NN=NN3CCC(=O)O",... | [
0.08528393507003784,
0.08421224355697632,
0.08410076051950455,
0.08359642326831818,
0.08311868458986282,
0.08238363265991211,
0.08203024417161942,
0.08170301467180252,
0.0806230902671814,
0.08026661723852158,
0.07997724413871765,
0.07932901382446289,
0.07926454395055771,
0.0789396762847900... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,463 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M+H]+ | null | null | 275.11387 | 60 | null | null | 6,469 | 6,847 | 0.048743 | C1COC2=C(O1)C=CC(=C2)CCNC(=O)C3=NNN=C3 | 0.137008 | [
"C1COC2=C(O1)C=CC(=C2)CCNC(=O)C3=NNN=C3",
"C1CC(=O)NN=C1C(=O)N2CCOC3=C2C=CC(=C3)N",
"CC(CC1=NOC(=N1)C2=NOC(=C2)C3=CC=CO3)NC",
"C1OC2=C(O1)C=C(C=C2)CCNC(=O)NC3=CNN=C3",
"CN1C(=CC(=O)N1)C(=O)N2CCC3=CC(=NC=C32)OC",
"CC1=CC(=C2C(=NOC2=N1)C)C3=NC(=NO3)C(C)OC",
"CC1CC2=C(O1)C(=CC(=C2)C(=O)NC3=NNN=C3)OC",
"C... | [
0.13700814545154572,
0.13588620722293854,
0.13528504967689514,
0.13528375327587128,
0.13498488068580627,
0.12952007353305817,
0.12913143634796143,
0.12903523445129395,
0.12883225083351135,
0.12846921384334564,
0.1280173808336258,
0.12801039218902588,
0.127119243144989,
0.12699243426322937,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,464 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M+H]+ | null | null | 275.11387 | 30 | null | null | 6,528 | 6,847 | 0.012384 | CC(CC1=NOC(=N1)C2=NOC(=C2)C3=CC=CO3)NC | 0.098125 | [
"CC(CC1=NOC(=N1)C2=NOC(=C2)C3=CC=CO3)NC",
"C1OC2=C(O1)C=C(C=C2)CCNC(=O)NC3=CNN=C3",
"COC1=C(C=C2C(=C1)N=C(N2CC3=NOC=C3)N)OC",
"C1CC(=O)NN=C1C(=O)N2CCOC3=C2C=CC(=C3)N",
"CCN1C(=O)N=C2N1C(=O)N(C2)C3=CC=C(C=C3)OC",
"C1CC(=O)NN=C1C(=O)N2CCOC3=C(C=CC=C32)N",
"CCOC1=NC2=C(C=C1)NC(=N2)C3=NOC(=C3)COC",
"COC1=... | [
0.09812524914741516,
0.09487736970186234,
0.09467533230781555,
0.09450612217187881,
0.09186375141143799,
0.09164346754550934,
0.08994659781455994,
0.0898599773645401,
0.08820261061191559,
0.08810792863368988,
0.08800842612981796,
0.08790101855993271,
0.08769072592258453,
0.0870027244091034... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,465 | test | NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O | [M+H]+ | null | null | 275.11387 | 20 | null | null | 6,566 | 6,847 | -0.005603 | C1CC2=C(C3=C4CN(CCN4N=C3C1)C(=O)O)ON=C2 | 0.085275 | [
"C1CC2=C(C3=C4CN(CCN4N=C3C1)C(=O)O)ON=C2",
"C1CC2=C(C3=C4CN(CCC4=NN3C1)C(=O)O)ON=C2",
"C1OC2=C(O1)C=C(C=C2)CCNC(=O)NC3=CNN=C3",
"CC1=NOC2=NC=NC(=C12)N3C4CCC3C(C4)C(=O)O",
"C1CCC(C1)C(=O)NC2=NN=C3N2C=CC=C3C(=O)O",
"COC1=C(C=CC(=C1)[N+](=O)[O-])N2C3=C(CCC3)C(=N2)N",
"C1C(COC2=CC=CC=C21)C3=NN=NN3CCC(=O)O",... | [
0.0852748304605484,
0.08419661223888397,
0.08413916826248169,
0.08359892666339874,
0.08308206498622894,
0.08240596950054169,
0.0820176750421524,
0.08165307343006134,
0.08061324805021286,
0.08028552681207657,
0.0799873024225235,
0.07936662435531616,
0.07923674583435059,
0.0789194107055664,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,466 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+FA]- | null | null | 367.07178 | 20 | null | null | 565 | 842 | -0.003832 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.11684 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"CN(C)S(=O)(=O)N1C=C(N=C1)C=C2COC(=O)C3=CC=CN23",
"CN1C(=NC2=C1C(=O)N(C(=O)N2CC#C)C)C=CS(=O)(=O)C",
"CN1C(=O)C2=C(... | [
0.11684039980173111,
0.08375732600688934,
0.0702732503414154,
0.070114366710186,
0.06992673873901367,
0.06664048135280609,
0.06554330885410309,
0.06338036060333252,
0.061952587217092514,
0.06093169003725052,
0.06052229553461075,
0.060185156762599945,
0.05741596221923828,
0.0565703399479389... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,467 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+FA]- | null | null | 367.07178 | 20 | null | null | 555 | 842 | -0.004042 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.116106 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"CN(C)S(=O)(=O)N1C=C(N=C1)C=C2COC(=O)C3=CC=CN23",
"CN1C(=NC2=C1C(=O)N(C(=O)N2CC#C)C)C=CS(=O)(=O)C",
"CN1C(=O)C2=C(... | [
0.11610566824674606,
0.08340352773666382,
0.06991097331047058,
0.06978005170822144,
0.06930699944496155,
0.06618226319551468,
0.06476977467536926,
0.0633806586265564,
0.06166115403175354,
0.06041576713323593,
0.05993730574846268,
0.05971626937389374,
0.05673746019601822,
0.0559786520898342... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,468 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+FA]- | null | null | 367.07178 | 60 | null | null | 565 | 842 | -0.005127 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.115575 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"CN(C)S(=O)(=O)N1C=C(N=C1)C=C2COC(=O)C3=CC=CN23",
"CN1C(=NC2=C1C(=O)N(C(=O)N2CC#C)C)C=CS(=O)(=O)C",
"CN1C(=O)C2=C(... | [
0.11557463556528091,
0.08364741504192352,
0.06882788240909576,
0.06855897605419159,
0.06794965267181396,
0.0662613958120346,
0.0640755221247673,
0.062131915241479874,
0.06039256602525711,
0.06018427014350891,
0.05922314524650574,
0.05914386361837387,
0.05628450959920883,
0.0551989078521728... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,469 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+FA]- | null | null | 367.07178 | 15 | null | null | 565 | 842 | -0.004727 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.115689 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"CN(C)S(=O)(=O)N1C=C(N=C1)C=C2COC(=O)C3=CC=CN23",
"CN1C(=NC2=C1C(=O)N(C(=O)N2CC#C)C)C=CS(=O)(=O)C",
"CN1C(=O)C2=C(... | [
0.115689218044281,
0.08278343081474304,
0.06931275129318237,
0.06928592920303345,
0.06897207349538803,
0.06559984385967255,
0.06457829475402832,
0.06269184499979019,
0.0612134151160717,
0.059920262545347214,
0.05959956347942352,
0.059029724448919296,
0.056410036981105804,
0.055611073970794... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,470 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+FA]- | null | null | 367.07178 | 20 | null | null | 571 | 842 | -0.005533 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.115667 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"CN(C)S(=O)(=O)N1C=C(N=C1)C=C2COC(=O)C3=CC=CN23",
"CN1C(=NC2=C1C(=O)N(C(=O)N2CC#C)C)C=CS(=O)(=O)C",
"CN1C(=O)C2=C(... | [
0.1156669482588768,
0.08321452885866165,
0.06853469461202621,
0.06826591491699219,
0.06809433549642563,
0.06607676297426224,
0.06460808962583542,
0.06112010031938553,
0.06038126349449158,
0.059887565672397614,
0.05934374779462814,
0.05895593762397766,
0.056570518761873245,
0.05530668795108... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,471 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+H]+ | null | null | 323.08085 | 20 | null | null | 237 | 842 | 0.080775 | CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O | 0.137996 | [
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"CNSNC(=O)C(=COC)C1=CC=CC=C1OC2=NC=NO2",
"C1CS(=O)(=O)CC1NC(=O)CN2C(=O)C3=CC=CC=C3N=N2",
"CC1(C(=O)N(C(=O)N1)CC(=O)N2CCNC2=O)C3=CC=CS3",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CC1=C(N=CC=C1)NC(=O)C(=O)NCCN... | [
0.13799604773521423,
0.12897086143493652,
0.1276317834854126,
0.12540236115455627,
0.1228209137916565,
0.11936914175748825,
0.11822577565908432,
0.11799858510494232,
0.11717035621404648,
0.1160288155078888,
0.11527306586503983,
0.11262191832065582,
0.11235083639621735,
0.11179361492395401,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,472 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+H]+ | null | null | 323.08085 | 20 | null | null | 261 | 842 | 0.072568 | CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O | 0.133634 | [
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"CNSNC(=O)C(=COC)C1=CC=CC=C1OC2=NC=NO2",
"C1CS(=O)(=O)CC1NC(=O)CN2C(=O)C3=CC=CC=C3N=N2",
"CC1(C(=O)N(C(=O)N1)CC(=O)N2CCNC2=O)C3=CC=CS3",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1CCN(CC1)S(=O)(=O)C2=CC3=NC(=O)C(=O)N=C3C=C2",
"CC1=C(N=CC=C1)NC(=O)C(=O)N... | [
0.1336338222026825,
0.12132422626018524,
0.12065473198890686,
0.11924944818019867,
0.1158958449959755,
0.11195124685764313,
0.11106202751398087,
0.11080476641654968,
0.11064768582582474,
0.10947266966104507,
0.108833909034729,
0.10789240151643753,
0.10769876092672348,
0.10728522390127182,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,473 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+H]+ | null | null | 323.08085 | 60 | null | null | 46 | 842 | 0.099586 | CNSNC(=O)C(=COC)C1=CC=CC=C1OC2=NC=NO2 | 0.146036 | [
"CNSNC(=O)C(=COC)C1=CC=CC=C1OC2=NC=NO2",
"C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=COC=C3",
"C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=CC=CO3",
"CC1=C(C2=CC(=C(C(=C2C=C1)O)N=NC)SOOO)N=NC",
"CC1=CC(=NO1)NC(=O)CSCC(=O)NC2=CNC=CC2=O",
"CC1=C(SC(=N1)N2C=CC=C2)C(=O)NCC(=O)NCC(=O)O",
"CSCCC1C(=O)N(C(=O)N1)CC2=NC(=NO2)C3=COC... | [
0.14603634178638458,
0.11405976116657257,
0.11170051246881485,
0.11166790127754211,
0.111054927110672,
0.1101522371172905,
0.10973335057497025,
0.10941962152719498,
0.10855372250080109,
0.10835111886262894,
0.10814430564641953,
0.10804165154695511,
0.10795336961746216,
0.10736750811338425,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,474 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+H]+ | null | null | 323.08085 | 30 | null | null | 327 | 842 | 0.044597 | CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O | 0.123316 | [
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CC1(C(=O)N(C(=O)N1)CC(=O)N2CCNC2=O)C3=CC=CS3",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"C1CS(=O)(=O)CC1NC(=O)CN2C(=O)C3=CC=CC=C3N=N2",
"CN1CCN(CC1)S(=O)(=O)C2=CC3=NC(=O)C(=O)N=C3C=C2",
"CC1=CN=C(C=C1)NC(=O)... | [
0.12331613898277283,
0.10082446038722992,
0.0992652177810669,
0.09818485379219055,
0.09767400473356247,
0.0949435755610466,
0.09323790669441223,
0.09247321635484695,
0.0919198989868164,
0.09143249690532684,
0.08869801461696625,
0.08853164315223694,
0.08756754547357559,
0.08578017354011536,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,475 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+H]+ | null | null | 323.08085 | 20 | null | null | 493 | 842 | 0.026155 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.125557 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1CCN(CC1)S(=O)(=O)C2=CC3=NC(=O)C(=O)N=C3C=C2",
"C1CS(=O)(=O)CC1NC(=O)CN2C(=O)C3=CC=CC=C3N=N2",
"CN1C(=NC2=C1C(=O)N(C(=O)N2CC#C)C)C=CS(=O)(=O)C",
"CC1(C(=O)N(C(=O)N1... | [
0.1255568265914917,
0.11584262549877167,
0.09799802303314209,
0.09502169489860535,
0.09484618902206421,
0.09469731152057648,
0.09067044407129288,
0.08768409490585327,
0.08693308383226395,
0.08681461215019226,
0.08659675717353821,
0.08480510115623474,
0.08452987670898438,
0.0838924720883369... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,476 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+FA]- | null | null | 367.07178 | 20 | null | null | 560 | 842 | -0.004953 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.114894 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"CN(C)S(=O)(=O)N1C=C(N=C1)C=C2COC(=O)C3=CC=CN23",
"CN1C(=NC2=C1C(=O)N(C(=O)N2CC#C)C)C=CS(=O)(=O)C",
"CN1C(=O)C2=C(... | [
0.1148938313126564,
0.08347877860069275,
0.0688094049692154,
0.06830146908760071,
0.06761273741722107,
0.06620831787586212,
0.06413581967353821,
0.06104227900505066,
0.06061667948961258,
0.059915751218795776,
0.05940977856516838,
0.05903127044439316,
0.05633136257529259,
0.0549022182822227... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,477 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+FA]- | null | null | 367.07178 | 20 | null | null | 552 | 842 | -0.005527 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.113287 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"CN(C)S(=O)(=O)N1C=C(N=C1)C=C2COC(=O)C3=CC=CN23",
"CN1C(=NC2=C1C(=O)N(C(=O)N2CC#C)C)C=CS(=O)(=O)C",
"CN1C(=O)C2=C(... | [
0.11328686773777008,
0.08264105021953583,
0.06787092238664627,
0.06744037568569183,
0.06621886044740677,
0.06512507051229477,
0.06252321600914001,
0.06073390692472458,
0.059456903487443924,
0.05916386470198631,
0.05829598754644394,
0.05771315097808838,
0.05486908182501793,
0.05353710427880... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,478 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+FA]- | null | null | 367.07178 | 60 | null | null | 570 | 842 | -0.005468 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.11586 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"CN(C)S(=O)(=O)N1C=C(N=C1)C=C2COC(=O)C3=CC=CN23",
"CN1C(=NC2=C1C(=O)N(C(=O)N2CC#C)C)C=CS(=O)(=O)C",
"CN1C(=O)C2=C(... | [
0.11585994064807892,
0.08338575065135956,
0.06877251714468002,
0.06853599846363068,
0.0682743713259697,
0.06625013053417206,
0.06455136835575104,
0.061826229095458984,
0.060442350804805756,
0.060124367475509644,
0.05952347069978714,
0.059032972902059555,
0.05660463124513626,
0.055526502430... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,479 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+FA]- | null | null | 367.07178 | 15 | null | null | 588 | 842 | -0.006767 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.115463 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"CN(C)S(=O)(=O)N1C=C(N=C1)C=C2COC(=O)C3=CC=CN23",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"CN1C(=O)C2=C(C(=O)N1C)OC3=C(SC=C3N2)C(=O)N(C)C",
"CN1C(=NC2=C1C... | [
0.11546280980110168,
0.0818248987197876,
0.06831862032413483,
0.06788025796413422,
0.06764400005340576,
0.06543736159801483,
0.06543712317943573,
0.06006723642349243,
0.05955291911959648,
0.05932195484638214,
0.059213120490312576,
0.058208923786878586,
0.05692490190267563,
0.05616706609725... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,480 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+FA]- | null | null | 367.07178 | 20 | null | null | 574 | 842 | -0.006208 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.115175 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"CN(C)S(=O)(=O)N1C=C(N=C1)C=C2COC(=O)C3=CC=CN23",
"CN1C(=NC2=C1C(=O)N(C(=O)N2CC#C)C)C=CS(=O)(=O)C",
"CN1C(=O)C2=C(... | [
0.11517460644245148,
0.08253327012062073,
0.06805551797151566,
0.06787306070327759,
0.06780046224594116,
0.06552403420209885,
0.06436443328857422,
0.06066089868545532,
0.05989404767751694,
0.059513598680496216,
0.059063371270895004,
0.05829823017120361,
0.05623156577348709,
0.0551884882152... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,481 | test | O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1 | [M+H]+ | null | null | 323.08085 | 20 | null | null | 157 | 842 | 0.063571 | CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O | 0.128243 | [
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"C1CS(=O)(=O)CC1NC(=O)CN2C(=O)C3=CC=CC=C3N=N2",
"CC1(C(=O)N(C(=O)N1)CC(=O)N2CCNC2=O)C3=CC=CS3",
"C1=CC(=C(C=C1NC=C(C#N)C#N)S(=O)(=O)O)CNCCO",
"CC1=CN=C(C=C1)NC(=O)C(=O... | [
0.1282431036233902,
0.11592410504817963,
0.1050647497177124,
0.1021488681435585,
0.10204130411148071,
0.09868572652339935,
0.09817586094141006,
0.0971626341342926,
0.09589852392673492,
0.09533458203077316,
0.09475483745336533,
0.09245830029249191,
0.09243428707122803,
0.09059207141399384,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,482 | test | O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1 | [M+H]+ | null | null | 323.08085 | 20 | null | null | 181 | 842 | 0.060849 | CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O | 0.126211 | [
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CC1(C(=O)N(C(=O)N1)CC(=O)N2CCNC2=O)C3=CC=CS3",
"C1CS(=O)(=O)CC1NC(=O)CN2C(=O)C3=CC=CC=C3N=N2",
"CN1CCN(CC1)S(=O)(=O)C2=CC3=NC(=O)C(=O)N=C3C=C2",
"CC1=CN=C(C=C1)NC(=O)... | [
0.12621095776557922,
0.11154109239578247,
0.10227400064468384,
0.09919988363981247,
0.09784936904907227,
0.09686650335788727,
0.0949774980545044,
0.09426891803741455,
0.09297481924295425,
0.09203960001468658,
0.09111151844263077,
0.09020964056253433,
0.08864528685808182,
0.0874528735876083... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,483 | test | O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1 | [M+H]+ | null | null | 323.08085 | 60 | null | null | 53 | 842 | 0.082126 | CNSNC(=O)C(=COC)C1=CC=CC=C1OC2=NC=NO2 | 0.120241 | [
"CNSNC(=O)C(=COC)C1=CC=CC=C1OC2=NC=NO2",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"CC1=C(C=CO1)C2=NN=C(O2)SCCCN3C(=O)CNC3=O",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)CN3C(=O)CCC3=O",
"CN=C(C1=NC=C(C=C1)O)NOCNC2=C(C=CS2)C(=O)O",
"CC1(C(=O)N(C(=O)N1)CC(=O)N2CCNC2=O)C3=CC=CS3",
"CC1=C(SC(=N1)N2C=CC=C2)C(=O)NCC(... | [
0.12024147063493729,
0.11349070072174072,
0.10134448111057281,
0.09983176738023758,
0.09921150654554367,
0.09867967665195465,
0.0981740653514862,
0.09725857526063919,
0.09693852812051773,
0.09495983272790909,
0.09485510736703873,
0.09483013302087784,
0.09455547481775284,
0.0922386348247528... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,484 | test | O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1 | [M+H]+ | null | null | 323.08085 | 30 | null | null | 253 | 842 | 0.042205 | CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O | 0.117481 | [
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"C1=CC(=C(C=C1NC=C(C#N)C#N)S(=O)(=O)O)CNCCO",
"CC1(C(=O)N(C(=O)N1)CC(=O)N2CCNC2=O)C3=CC=CS3",
"CC1=CN=C(C=C1)NC(=O... | [
0.11748117953538895,
0.11563406884670258,
0.09253127872943878,
0.08934494853019714,
0.08888455480337143,
0.08692537248134613,
0.08527467399835587,
0.08523859083652496,
0.08472444862127304,
0.08353015035390854,
0.08117346465587616,
0.08033419400453568,
0.07927528768777847,
0.078314334154129... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,485 | test | O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1 | [M+H]+ | null | null | 323.08085 | 20 | null | null | 246 | 842 | 0.036771 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.113177 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"C1CS(=O)(=O)CC1NC(=O)CN2C(=O)C3=CC=CC=C3N=N2",
"CC1(C(=O)N(C(=O)N1)CC(=O)N2CCNC2=O)C3=CC=CS3",
"CN1C(=NC2=C1C(=O)... | [
0.11317657679319382,
0.10905687510967255,
0.087673120200634,
0.08208426833152771,
0.08028030395507812,
0.07972398400306702,
0.0796397253870964,
0.07918552309274673,
0.0769730657339096,
0.07572244107723236,
0.07570052146911621,
0.0752115473151207,
0.07465745508670807,
0.0744861587882042,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,486 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+H]+ | null | null | 323.08085 | 30 | null | null | 132 | 842 | 0.086049 | CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O | 0.132007 | [
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"CNSNC(=O)C(=COC)C1=CC=CC=C1OC2=NC=NO2",
"C1CS(=O)(=O)CC1NC(=O)CN2C(=O)C3=CC=CC=C3N=N2",
"CC1(C(=O)N(C(=O)N1)CC(=O)N2CCNC2=O)C3=CC=CS3",
"CC1=CN=C(C=C1)NC(=O)C(=O)NCCN2C(=O)CSC2=O",
"CC1=C(N=CC=C1)NC(=O)C(=O)NCCN2C(=O)CSC2=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)... | [
0.13200722634792328,
0.1311018019914627,
0.12175991386175156,
0.12108297646045685,
0.11904028803110123,
0.11833031475543976,
0.11754772812128067,
0.1170894056558609,
0.11591998487710953,
0.11591973900794983,
0.1156507283449173,
0.11384093761444092,
0.11060373485088348,
0.10952426493167877,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,487 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+H]+ | null | null | 323.08085 | 30 | null | null | 336 | 842 | 0.056192 | CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O | 0.131152 | [
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"C1CS(=O)(=O)CC1NC(=O)CN2C(=O)C3=CC=CC=C3N=N2",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CC1(C(=O)N(C(=O)N1)CC(=O)N2CCNC2=O)C3=CC=CS3",
"CN1CCN(CC1)S(=O)(=O)C2=CC3=NC(=O)C(=O)N=C3C=C2",
"CN1C(=NC2=C1C(=O)N(C... | [
0.13115237653255463,
0.11397674679756165,
0.11210360378026962,
0.11146517097949982,
0.11075177788734436,
0.10743346810340881,
0.10549402236938477,
0.10325142741203308,
0.1032031923532486,
0.10171553492546082,
0.10111620277166367,
0.09968855232000351,
0.09850157797336578,
0.0977493524551391... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,488 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+H]+ | null | null | 323.08085 | 60 | null | null | 42 | 842 | 0.087875 | CNSNC(=O)C(=COC)C1=CC=CC=C1OC2=NC=NO2 | 0.132555 | [
"CNSNC(=O)C(=COC)C1=CC=CC=C1OC2=NC=NO2",
"CC1=NC(=CC=C1)NC(=O)C(=O)NCCN2C(=O)CSC2=O",
"CC1=CC(=NC=C1)NC(=O)C(=O)NCCN2C(=O)CSC2=O",
"C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=COC=C3",
"CC1=C(SC(=N1)N2C=CC=C2)C(=O)NCC(=O)NCC(=O)O",
"C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=CC=CO3",
"CC1=CC(=NO1)NC(=O)CSCC(=O)NC2=CNC=CC2... | [
0.13255548477172852,
0.10212329775094986,
0.10123968869447708,
0.10007980465888977,
0.09941825270652771,
0.0991128534078598,
0.09864424914121628,
0.09800837188959122,
0.09772912412881851,
0.0976676195859909,
0.09757840633392334,
0.09755373001098633,
0.09747976809740067,
0.0970805436372757,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,489 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+H]+ | null | null | 323.08085 | 20 | null | null | 469 | 842 | 0.022096 | CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O | 0.117305 | [
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CN1C(=NC2=C1C(=O)N(C(=O)N2CC#C)C)C=CS(=O)(=O)C",
"C1CS(=O)(=O)CC1NC(=O)CN2C(=O)C3=CC=CC=C3N=N2",
"CN1CCN(CC1)S(=O)(=O)C2=CC3=NC(=O)C(=O)N=C3C=C2",
"CC1(C(=O)N(C(=O)N1... | [
0.11730517446994781,
0.11051072180271149,
0.09309277683496475,
0.08802615851163864,
0.0878303050994873,
0.08750958740711212,
0.08484487235546112,
0.08350145816802979,
0.0806899219751358,
0.08030646294355392,
0.07758486270904541,
0.07714828103780746,
0.0767027735710144,
0.07661452889442444,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,490 | test | COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 | [M+H]+ | null | null | 323.08085 | 30 | null | null | 324 | 842 | 0.040884 | CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O | 0.120415 | [
"CNC(=O)C1=C2C(=NN1)C(=O)C=C(C2=O)SCCCNC=O",
"CC(C)(C)OC(=O)N1C(=O)C2=NC(=CN=C2N=C1SC)C=O",
"C1=CC2=C(C=C1NC(=S)NCCCC(=O)NO)C(=O)NC2=O",
"CC1(C(=O)N(C(=O)N1)CC(=O)N2CCNC2=O)C3=CC=CS3",
"C1CS(=O)(=O)CC1NC(=O)CN2C(=O)C3=CC=CC=C3N=N2",
"CN1CCN(CC1)S(=O)(=O)C2=CC3=NC(=O)C(=O)N=C3C=C2",
"CC1=CN=C(C=C1)NC(=O)... | [
0.12041456997394562,
0.10063448548316956,
0.09665769338607788,
0.09561687707901001,
0.09472809731960297,
0.09214094281196594,
0.09049360454082489,
0.0902947336435318,
0.08968567848205566,
0.08914263546466827,
0.0841125100851059,
0.08371464163064957,
0.08318030089139938,
0.08275206387042999... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,491 | test | Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 | [M+H]+ | null | null | 327.0677 | 30 | null | null | 106 | 1,077 | 0.091831 | CCNCC1=CC(=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl | 0.135409 | [
"CCNCC1=CC(=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl",
"CCNCC1=C(C=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl",
"CCNCC1=C(C=CC(=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CC1=C(C=CC(=N1)C(=O)O)C2=NN=C(N2C)SCCCCl",
"CCNCC1=C(C=CC=C1Cl)SC2=NC(=O)C(=O)NN2C",
"CCNCC1=C(C=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CCNCC1=C(C(=CC=C1)Cl)SC2=NC(=O)C(=O)NN2C"... | [
0.13540887832641602,
0.1289617270231247,
0.12372499704360962,
0.12122269719839096,
0.1206524670124054,
0.12019859254360199,
0.11863905191421509,
0.11650477349758148,
0.11378571391105652,
0.11266955733299255,
0.11241984367370605,
0.1100834384560585,
0.10955658555030823,
0.1094685047864914,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,492 | test | Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 | [M+H]+ | null | null | 327.0677 | 30 | null | null | 115 | 1,077 | 0.078144 | CCNCC1=CC(=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl | 0.119498 | [
"CCNCC1=CC(=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl",
"CCNCC1=C(C=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl",
"CCNCC1=C(C=CC(=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CC1=C(C=CC(=N1)C(=O)O)C2=NN=C(N2C)SCCCCl",
"CSCCC(C(=O)O)N1C(=NN=N1)CC2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)C(=NNC2=CC=C(C=C2)Cl)C(=S)N",
"COCCNC(=O)CN1C(=NNC1=S)C2=CC=C(C=C2)Cl"... | [
0.1194981038570404,
0.11183194816112518,
0.10795008391141891,
0.10646066069602966,
0.10600340366363525,
0.10497480630874634,
0.10253544896841049,
0.10249258577823639,
0.10177737474441528,
0.10170141607522964,
0.09999729692935944,
0.09977357089519501,
0.09804503619670868,
0.0975758284330368... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,493 | test | Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 | [M+H]+ | null | null | 327.0677 | 20 | null | null | 237 | 1,077 | 0.036157 | C1=CC=C(C=C1)CNC(=O)NC(=O)CN2C=CSC2=N.Cl | 0.078812 | [
"C1=CC=C(C=C1)CNC(=O)NC(=O)CN2C=CSC2=N.Cl",
"CCNC(=O)CNC(=O)CSC1=NC2=C(N1)C=C(C=C2)Cl",
"CC(C(=O)N1CCOCC1)N2C3=C(C=C(C=N3)Cl)NC2=S",
"CC(C)NC(=O)NC(=O)CSC1=NC2=C(N1)C=C(C=C2)Cl",
"CC(C)C(=N)N1C(=CC2=C1C=C(S2)Cl)C(=O)NCC(=O)N",
"CS(=O)(=O)N1CCN(CC1)C2=CN=NC3=C2C=C(C=C3)Cl",
"CCNCC1=C(C=C(C=C1)SC2=NC(=O)C... | [
0.0788116604089737,
0.07762008905410767,
0.07758670300245285,
0.07668684422969818,
0.07451946288347244,
0.07301349937915802,
0.07185545563697815,
0.0717972069978714,
0.06917829066514969,
0.06896492838859558,
0.06849220395088196,
0.06752877682447433,
0.0671284943819046,
0.06677670031785965,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,494 | test | Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 | [M+H]+ | null | null | 327.0677 | 60 | null | null | 31 | 1,077 | 0.101228 | CCNCC1=CC(=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl | 0.127738 | [
"CCNCC1=CC(=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl",
"CC1=C(C=CC(=N1)C(=O)O)C2=NN=C(N2C)SCCCCl",
"COC1=C(C(=CC(=C1)CNN2C=NNC2=S)Cl)OCC=C",
"CCNCC1=C(C(=CC=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"COCCNC(=O)CN1C(=NNC1=S)C2=CC=C(C=C2)Cl",
"CC1=NC(=NN1)SCCNC(=O)CC2=CC(=C(C=C2)O)Cl",
"C1COCCN1C(=O)C(=NNC2=CC=C(C=C2)Cl)C(=S)N",
... | [
0.12773805856704712,
0.12461139261722565,
0.11511649191379547,
0.11280427128076553,
0.1121770441532135,
0.11215785890817642,
0.11135175824165344,
0.11039014160633087,
0.10955207049846649,
0.10913895070552826,
0.10857207328081131,
0.10809141397476196,
0.10688760131597519,
0.1062812358140945... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,495 | test | Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 | [M+H]+ | null | null | 327.0677 | 30 | null | null | 81 | 1,077 | 0.064256 | CCNCC1=CC(=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl | 0.099563 | [
"CCNCC1=CC(=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl",
"CCNCC1=C(C=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl",
"CSCCC(C(=O)O)N1C(=NN=N1)CC2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)C(=NNC2=CC=C(C=C2)Cl)C(=S)N",
"CCNCC1=C(C=CC(=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1=CC=C(C=C1)CNC(=O)NC(=O)CN2C=CSC2=N.Cl",
"COCCNC(=O)CN1C(=NNC1=S)C2=CC=C(C=C2)Cl"... | [
0.09956283867359161,
0.09238112717866898,
0.09118344634771347,
0.09088470041751862,
0.08818395435810089,
0.08756307512521744,
0.08680984377861023,
0.08556775748729706,
0.08387710899114609,
0.08290565758943558,
0.08284206688404083,
0.08264023065567017,
0.08236250281333923,
0.081876099109649... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,496 | test | Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 | [M+H]+ | null | null | 327.0677 | 60 | null | null | 31 | 1,077 | 0.102089 | CCNCC1=CC(=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl | 0.128922 | [
"CCNCC1=CC(=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl",
"CC1=C(C=CC(=N1)C(=O)O)C2=NN=C(N2C)SCCCCl",
"COC1=C(C(=CC(=C1)CNN2C=NNC2=S)Cl)OCC=C",
"CCNCC1=C(C(=CC=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"COCCNC(=O)CN1C(=NNC1=S)C2=CC=C(C=C2)Cl",
"CC1=NC(=NN1)SCCNC(=O)CC2=CC(=C(C=C2)O)Cl",
"C1COCCN1C(=O)C(=NNC2=CC=C(C=C2)Cl)C(=S)N",
... | [
0.1289215087890625,
0.12589457631111145,
0.11614485085010529,
0.11402321606874466,
0.1131054237484932,
0.1130773052573204,
0.11225540935993195,
0.111628457903862,
0.11022162437438965,
0.10991348326206207,
0.10952191799879074,
0.10897886753082275,
0.10752883553504944,
0.10713967680931091,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,497 | test | Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 | [M+H]+ | null | null | 327.0677 | 20 | null | null | 237 | 1,077 | 0.036172 | C1=CC=C(C=C1)CNC(=O)NC(=O)CN2C=CSC2=N.Cl | 0.078814 | [
"C1=CC=C(C=C1)CNC(=O)NC(=O)CN2C=CSC2=N.Cl",
"CCNC(=O)CNC(=O)CSC1=NC2=C(N1)C=C(C=C2)Cl",
"CC(C(=O)N1CCOCC1)N2C3=C(C=C(C=N3)Cl)NC2=S",
"CC(C)NC(=O)NC(=O)CSC1=NC2=C(N1)C=C(C=C2)Cl",
"CC(C)C(=N)N1C(=CC2=C1C=C(S2)Cl)C(=O)NCC(=O)N",
"CS(=O)(=O)N1CCN(CC1)C2=CN=NC3=C2C=C(C=C3)Cl",
"CCNCC1=C(C=C(C=C1)SC2=NC(=O)C... | [
0.07881399244070053,
0.07763299345970154,
0.0776098221540451,
0.07669854164123535,
0.07453203946352005,
0.07303926348686218,
0.07185908406972885,
0.07180129736661911,
0.06918999552726746,
0.06899579614400864,
0.06850442290306091,
0.06753628700971603,
0.06713320314884186,
0.0668007135391235... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,498 | test | Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 | [M+H]+ | null | null | 327.0677 | 30 | null | null | 81 | 1,077 | 0.064255 | CCNCC1=CC(=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl | 0.099552 | [
"CCNCC1=CC(=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl",
"CCNCC1=C(C=C(C=C1)SC2=NC(=O)C(=O)NN2C)Cl",
"CSCCC(C(=O)O)N1C(=NN=N1)CC2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)C(=NNC2=CC=C(C=C2)Cl)C(=S)N",
"CCNCC1=C(C=CC(=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1=CC=C(C=C1)CNC(=O)NC(=O)CN2C=CSC2=N.Cl",
"COCCNC(=O)CN1C(=NNC1=S)C2=CC=C(C=C2)Cl"... | [
0.09955205768346786,
0.092369444668293,
0.09117153286933899,
0.09087857604026794,
0.08817252516746521,
0.0875527411699295,
0.08680035173892975,
0.08556121587753296,
0.08386775851249695,
0.08289610594511032,
0.08283094316720963,
0.08263135701417923,
0.08234865963459015,
0.08186525106430054,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,499 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M-H]- | null | null | 342.08418 | 20 | null | null | 7 | 45 | 0.05323 | CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O | 0.070208 | [
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CC(=O)NC1=CC(=CC=C1)N2C(=NN=N2)SCCOCC(F)F",
"CN1CCN(C2=C1C=CN=C2)S(=O)(=O)C3=CN(N=C3)CC(F)F",
"CC(C)N1C(=NN=N1)SCC(=O)NC2=CC=CC=C2OC(F)F",
"CN1C(=NN=N1)SCC(=O)N(C)CC2=CC=C(C=C2)OC(F)F",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=C(C=C2)OC(F)F",
"O=S(=O)(c1cccc(C(F)F)c1)... | [
0.07020759582519531,
0.06522801518440247,
0.0578121542930603,
0.05673343688249588,
0.055231817066669464,
0.05448621138930321,
0.05322985351085663,
0.052165236324071884,
0.051377683877944946,
0.04991883412003517,
0.0498935841023922,
0.04882397502660751,
0.04842302203178406,
0.04761920496821... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,500 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M-H]- | null | null | 342.08418 | 20 | null | null | 7 | 45 | 0.053366 | CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O | 0.070945 | [
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CC(C)N1C(=NN=N1)SCC(=O)NC2=CC=CC=C2OC(F)F",
"CN1C(=NN=N1)SCC(=O)N(C)CC2=CC=C(C=C2)OC(F)F",
"CC1=CN=C(C(=C1OC)C)CNC(=O)NC2=NN=C(S2)C(F)F",
"CCCCN1C(=NN=N1)COC(=O)C2=C(N=CC=C2)SC(F)F",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=C(C=C2)OC(F)F",
"O=S(=O)(c1cccc(C(F)F)c1)N1C... | [
0.07094475626945496,
0.06012551113963127,
0.05473840981721878,
0.05472351238131523,
0.05458373203873634,
0.053618401288986206,
0.05336630716919899,
0.05253232270479202,
0.05249641835689545,
0.052374161779880524,
0.050682950764894485,
0.0501490943133831,
0.0497746579349041,
0.04974621161818... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,501 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M-H]- | null | null | 342.08418 | 30 | null | null | 14 | 45 | 0.036492 | CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O | 0.055921 | [
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CC(C)N1C(=NN=N1)SCC(=O)NC2=CC=CC=C2OC(F)F",
"CC1=CN=C(C(=C1OC)C)CNC(=O)NC2=NN=C(S2)C(F)F",
"CCCCN1C(=NN=N1)COC(=O)C2=C(N=CC=C2)SC(F)F",
"CN1C(=NN=N1)SCC(=O)N(C)CC2=CC=C(C=C2)OC(F)F",
"CN(C)C(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"CN1C(=NN=N1)SCC(=O)NCCC2=... | [
0.055921345949172974,
0.053377166390419006,
0.04836231470108032,
0.04566838964819908,
0.04351025074720383,
0.04244360327720642,
0.04161358252167702,
0.04160472750663757,
0.04088645055890083,
0.039912570267915726,
0.039781354367733,
0.03852687031030655,
0.036817073822021484,
0.0364915467798... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,502 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M-H]- | null | null | 342.08418 | 60 | null | null | 11 | 45 | 0.035082 | CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O | 0.06695 | [
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CN1C(=NC(=N1)C2CCCN2S(=O)(=O)C3=CC(=C(C=C3)F)F)N",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=C(C=C2)OC(F)F",
"CN1CCN(C2=C1C=CN=C2)S(=O)(=O)C3=CN(N=C3)CC(F)F",
"CN1C(=NN=N1)SCC(=O)N(C)CC2=CC=C(C=C2)OC(F)F",
"CC(=O)NC1=CC(=CC=C1)N2C(=NN=N2)SCCOCC(F)F",
"CN1C(=NN=N1)SCC(=... | [
0.06695012003183365,
0.04948506876826286,
0.04721254110336304,
0.046935226768255234,
0.045866627246141434,
0.04507672041654587,
0.044689733535051346,
0.040061481297016144,
0.038360729813575745,
0.0354810506105423,
0.03508242219686508,
0.03505682200193405,
0.03161849454045296,
0.03013695031... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,503 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M-H]- | null | null | 342.08418 | 20 | null | null | 9 | 45 | 0.049194 | CN(C)C(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F | 0.059459 | [
"CN(C)C(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"C1CS(=O)(=O)CCN1C2=C(C=C(C=C2F)N3C=C(N=N3)CN)F",
"CC1=CC(=C(C=C1F)F)S(=O)(=O)NC2CNCC2N3C=CN=N3",
"CC1=CC(=C(C=C1F)S(=O)(=O)NC2CNCC2N3C=CN=N3)F",
"CC(C(=O)NC)SC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"CCNC(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"CC(C)N1C(=NN=N1)SC... | [
0.05945921689271927,
0.055738694965839386,
0.053910862654447556,
0.05345070734620094,
0.05055483058094978,
0.050480134785175323,
0.05027349293231964,
0.04950229823589325,
0.04919425770640373,
0.04854923114180565,
0.04651999846100807,
0.045498304069042206,
0.045095451176166534,
0.0443100482... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,504 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M-H]- | null | null | 342.08418 | 45 | null | null | 11 | 45 | 0.037847 | CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O | 0.063101 | [
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CC(C)N1C(=NN=N1)SCC(=O)NC2=CC=CC=C2OC(F)F",
"CC(=O)NC1=CC(=CC=C1)N2C(=NN=N2)SCCOCC(F)F",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=C(C=C2)OC(F)F",
"CN1C(=NN=N1)SCC(=O)N(C)CC2=CC=C(C=C2)OC(F)F",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=CC=C2OC(F)F",
"CC1=CN=C(C(=C1OC)C)CNC(=O)NC2=N... | [
0.06310054659843445,
0.04830993711948395,
0.047720398753881454,
0.04602864384651184,
0.04594450443983078,
0.04523615166544914,
0.04030940309166908,
0.03890525549650192,
0.037997499108314514,
0.03786788135766983,
0.03784700483083725,
0.03684410825371742,
0.03679097443819046,
0.0359964780509... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,505 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M-H]- | null | null | 342.08418 | 60 | null | null | 12 | 45 | 0.030818 | CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O | 0.06587 | [
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CN1C(=NC(=N1)C2CCCN2S(=O)(=O)C3=CC(=C(C=C3)F)F)N",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=C(C=C2)OC(F)F",
"CN1C(=NN=N1)SCC(=O)N(C)CC2=CC=C(C=C2)OC(F)F",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=CC=C2OC(F)F",
"CN1CCN(C2=C1C=CN=C2)S(=O)(=O)C3=CN(N=C3)CC(F)F",
"CC(=O)NC1=CC(=CC=C1... | [
0.06586991250514984,
0.0472310408949852,
0.04566279798746109,
0.043676603585481644,
0.04334147274494171,
0.043282508850097656,
0.039954978972673416,
0.038396626710891724,
0.035333164036273956,
0.03420063853263855,
0.03357208892703056,
0.03081800602376461,
0.030792608857154846,
0.0271904263... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,506 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M-H]- | null | null | 342.08418 | 20 | null | null | 9 | 45 | 0.049131 | CN(C)C(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F | 0.059406 | [
"CN(C)C(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"C1CS(=O)(=O)CCN1C2=C(C=C(C=C2F)N3C=C(N=N3)CN)F",
"CC1=CC(=C(C=C1F)F)S(=O)(=O)NC2CNCC2N3C=CN=N3",
"CC1=CC(=C(C=C1F)S(=O)(=O)NC2CNCC2N3C=CN=N3)F",
"CC(C(=O)NC)SC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"CCNC(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"CC(C)N1C(=NN=N1)SC... | [
0.05940614268183708,
0.0557023286819458,
0.05384824424982071,
0.05338602140545845,
0.05048535764217377,
0.05042172968387604,
0.05021023377776146,
0.04942379891872406,
0.04913097620010376,
0.0484929122030735,
0.0464593768119812,
0.04544297605752945,
0.04503106698393822,
0.04423920810222626,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,507 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+Cl]- | null | null | 378.06085 | 20 | null | null | 15 | 45 | 0.047309 | CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O | 0.078591 | [
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=C(C=C2)OC(F)F",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=CC=C2OC(F)F",
"CCCCN1C(=NN=N1)COC(=O)C2=C(N=CC=C2)SC(F)F",
"CN1C(=NN=N1)SCC(=O)N(C)CC2=CC=C(C=C2)OC(F)F",
"CC(C)N1C(=NN=N1)SCC(=O)NC2=CC=CC=C2OC(F)F",
"CCOC(=O)C1=CN=C(N=C1NC2=CN(N=C2... | [
0.07859145104885101,
0.0561436228454113,
0.055194512009620667,
0.055192992091178894,
0.055134013295173645,
0.054930537939071655,
0.05204101651906967,
0.05186362564563751,
0.05175036936998367,
0.051359400153160095,
0.051215626299381256,
0.05093659088015556,
0.04981542378664017,
0.0482841357... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,508 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+Cl]- | null | null | 378.06085 | 20 | null | null | 15 | 45 | 0.053913 | CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O | 0.080655 | [
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CC(C)N1C(=NN=N1)SCC(=O)NC2=CC=CC=C2OC(F)F",
"CN1C(=NN=N1)SCC(=O)N(C)CC2=CC=C(C=C2)OC(F)F",
"C1CS(=O)(=O)CCN1C2=C(C=C(C=C2F)N3C=C(N=N3)CN)F",
"CN1CCN(C2=C1C=CN=C2)S(=O)(=O)C3=CN(N=C3)CC(F)F",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=C(C=C2)OC(F)F",
"CCOC(=O)C1=CN=C(N=C... | [
0.08065483719110489,
0.0616084448993206,
0.06115345656871796,
0.060538399964571,
0.05965659022331238,
0.05847731605172157,
0.05816733464598656,
0.05769997835159302,
0.057098571211099625,
0.056701987981796265,
0.056402772665023804,
0.055238157510757446,
0.05407014489173889,
0.05401330813765... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,509 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+Cl]- | null | null | 378.06085 | 60 | null | null | 9 | 45 | 0.036456 | CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O | 0.063924 | [
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CC(=O)NC1=CC(=CC=C1)N2C(=NN=N2)SCCOCC(F)F",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=C(C=C2)OC(F)F",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=CC=C2OC(F)F",
"CN1C(=NN=N1)SCC(=O)N(C)CC2=CC=C(C=C2)OC(F)F",
"CC(C)N1C(=NN=N1)SCC(=O)NC2=CC=CC=C2OC(F)F",
"CN1C(=NC(=N1)C2CCCN2S(=O)(=O)C3... | [
0.06392379850149155,
0.04615708440542221,
0.04524270072579384,
0.044490642845630646,
0.04248703643679619,
0.041492488235235214,
0.039333488792181015,
0.03862183913588524,
0.03645572066307068,
0.0334649495780468,
0.03304952383041382,
0.03291495889425278,
0.032508619129657745,
0.029546890407... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,510 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+Cl]- | null | null | 378.06085 | 15 | null | null | 11 | 45 | 0.055672 | C1CS(=O)(=O)CCN1C2=C(C=C(C=C2F)N3C=C(N=N3)CN)F | 0.066628 | [
"C1CS(=O)(=O)CCN1C2=C(C=C(C=C2F)N3C=C(N=N3)CN)F",
"CN(C)C=NS(=O)(=O)C1=CC=CC(=C1C2=CN(N=C2)C(F)F)N",
"CN(C)C=NS(=O)(=O)C1=C(C=CC(=C1)N)C2=CN(N=C2)C(F)F",
"CCCCN1C(=NN=N1)COC(=O)C2=C(N=CC=C2)SC(F)F",
"CN(C)C(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CCNC(=O)CS... | [
0.06662756949663162,
0.06563356518745422,
0.0650327056646347,
0.062415026128292084,
0.06199151650071144,
0.0598718523979187,
0.058713361620903015,
0.05818425118923187,
0.05773433297872543,
0.057557523250579834,
0.05567200481891632,
0.054934706538915634,
0.05330353602766991,
0.0529560185968... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,511 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+Cl]- | null | null | 378.06085 | 20 | null | null | 2 | 45 | 0.051115 | CCCCN1C(=NN=N1)COC(=O)C2=C(N=CC=C2)SC(F)F | 0.053148 | [
"CCCCN1C(=NN=N1)COC(=O)C2=C(N=CC=C2)SC(F)F",
"O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1",
"CN(C)C=NS(=O)(=O)C1=CC=CC(=C1C2=CN(N=C2)C(F)F)N",
"CC(=NOCC1=C(C=CC=C1N2C(=O)N(N=N2)C)C(F)F)SC",
"CN(C)C=NS(=O)(=O)C1=C(C=CC(=C1)N)C2=CN(N=C2)C(F)F",
"C1CS(=O)(=O)CCN1C2=C(C=C(C=C2F)N3C=C(N=N3)CN)F",
"CN(C)C(=O... | [
0.05314752459526062,
0.05111514776945114,
0.04909854382276535,
0.048815082758665085,
0.04789690300822258,
0.04715441167354584,
0.04698058217763901,
0.04500693455338478,
0.044485047459602356,
0.04421494901180267,
0.04372579976916313,
0.04294529929757118,
0.04290659353137016,
0.0425946824252... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,512 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+FA]- | null | null | 388.08965 | 20 | null | null | 11 | 45 | 0.065632 | CC1=CC(=C(C=C1F)F)S(=O)(=O)NC2CNCC2N3C=CN=N3 | 0.077409 | [
"CC1=CC(=C(C=C1F)F)S(=O)(=O)NC2CNCC2N3C=CN=N3",
"CN(C)C(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"C1CS(=O)(=O)CCN1C2=C(C=C(C=C2F)N3C=C(N=N3)CN)F",
"CC1=CC(=C(C=C1F)S(=O)(=O)NC2CNCC2N3C=CN=N3)F",
"CN1C(=NN=N1)C2=CC(=CC=C2)S(=O)(=O)N(CC(F)F)C3CC3",
"C1C2=CN(N=C2CN1C(=O)CCO)SC3=CN(N=C3)CC(F)F",
"CC(C)N1C(=NN... | [
0.07740877568721771,
0.07690936326980591,
0.07568466663360596,
0.07497473806142807,
0.07291431725025177,
0.06979375332593918,
0.06872855126857758,
0.0681501179933548,
0.06757395714521408,
0.06633445620536804,
0.06563244760036469,
0.06549925357103348,
0.06439431011676788,
0.0637224540114402... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,513 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+FA]- | null | null | 388.08965 | 20 | null | null | 11 | 45 | 0.065366 | CC1=CC(=C(C=C1F)F)S(=O)(=O)NC2CNCC2N3C=CN=N3 | 0.076866 | [
"CC1=CC(=C(C=C1F)F)S(=O)(=O)NC2CNCC2N3C=CN=N3",
"CN(C)C(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"C1CS(=O)(=O)CCN1C2=C(C=C(C=C2F)N3C=C(N=N3)CN)F",
"CC1=CC(=C(C=C1F)S(=O)(=O)NC2CNCC2N3C=CN=N3)F",
"CN1C(=NN=N1)C2=CC(=CC=C2)S(=O)(=O)N(CC(F)F)C3CC3",
"C1C2=CN(N=C2CN1C(=O)CCO)SC3=CN(N=C3)CC(F)F",
"CC(C)N1C(=NN... | [
0.07686571776866913,
0.0761256292462349,
0.07500387728214264,
0.07446741312742233,
0.07227897644042969,
0.06914956122636795,
0.06836558878421783,
0.0676627978682518,
0.06673447787761688,
0.0659898966550827,
0.0653655156493187,
0.06481386721134186,
0.06371618807315826,
0.0633920431137085,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,514 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+FA]- | null | null | 388.08965 | 60 | null | null | 9 | 45 | 0.043769 | CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O | 0.060101 | [
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CC(=O)NC1=CC(=CC=C1)N2C(=NN=N2)SCCOCC(F)F",
"CC(C)N1C(=NN=N1)SCC(=O)NC2=CC=CC=C2OC(F)F",
"CN1C(=NN=N1)SCC(=O)NCCC2=CC=C(C=C2)OC(F)F",
"CN1C(=NN=N1)SCC(=O)N(C)CC2=CC=C(C=C2)OC(F)F",
"CN1C(=NC(=N1)C2CCCN2S(=O)(=O)C3=CC(=C(C=C3)F)F)N",
"CN1C(=NN=N1)SCC(=O)NCC... | [
0.060101218521595,
0.05942186340689659,
0.04699023813009262,
0.04591109976172447,
0.04579881951212883,
0.045677848160266876,
0.0443122424185276,
0.04426091909408569,
0.04376891255378723,
0.03783269599080086,
0.03729444742202759,
0.03725771978497505,
0.03623814508318901,
0.03585758432745933... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,515 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+FA]- | null | null | 388.08965 | 15 | null | null | 1 | 45 | 0.049565 | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | 0.049565 | [
"O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1",
"CC1=CC(=C(C=C1F)S(=O)(=O)NC2CNCC2N3C=CN=N3)F",
"CC1=CC(=C(C=C1F)F)S(=O)(=O)NC2CNCC2N3C=CN=N3",
"CN(C)C(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"C1CS(=O)(=O)CCN1C2=C(C=C(C=C2F)N3C=C(N=N3)CN)F",
"CCCCN1C(=NN=N1)COC(=O)C2=C(N=CC=C2)SC(F)F",
"CC(=NOCC1=C(C=CC=... | [
0.04956502094864845,
0.0485103614628315,
0.04805527254939079,
0.04523881524801254,
0.0449489988386631,
0.04166615009307861,
0.03956602141261101,
0.03919648379087448,
0.03910714387893677,
0.0387490950524807,
0.0386645570397377,
0.03777569532394409,
0.037672191858291626,
0.037407372146844864... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,516 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+FA]- | null | null | 388.08965 | 20 | null | null | 3 | 45 | 0.05218 | CC1=CC(=C(C=C1F)S(=O)(=O)NC2CNCC2N3C=CN=N3)F | 0.053194 | [
"CC1=CC(=C(C=C1F)S(=O)(=O)NC2CNCC2N3C=CN=N3)F",
"CC1=CC(=C(C=C1F)F)S(=O)(=O)NC2CNCC2N3C=CN=N3",
"O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1",
"CN(C)C(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"C1CS(=O)(=O)CCN1C2=C(C=C(C=C2F)N3C=C(N=N3)CN)F",
"CC(C(=O)NC)SC1=NN=C(N1N)C2=CC=C(C=C2)OC(F)F",
"CN1C(=NN=N1)C2=... | [
0.0531935952603817,
0.053076062351465225,
0.05217977985739708,
0.05140332132577896,
0.050650786608457565,
0.045829713344573975,
0.04475736618041992,
0.043854523450136185,
0.043504029512405396,
0.04278979450464249,
0.042664557695388794,
0.04167832434177399,
0.04159459471702576,
0.0399459786... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,517 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+H]+ | null | null | 344.09873 | 20 | null | null | 19 | 45 | 0.056481 | CN1C(=C(N=N1)NC(=O)N2CCOC(C2)C3=CSC=C3)C(F)F | 0.084716 | [
"CN1C(=C(N=N1)NC(=O)N2CCOC(C2)C3=CSC=C3)C(F)F",
"CN1C(=NC(=N1)C2CCCN2S(=O)(=O)C3=CC(=C(C=C3)F)F)N",
"C1C2=CN(N=C2CN1C(=O)CCO)SC3=CN(N=C3)CC(F)F",
"C1C2=CN(N=C2CN1C(=O)CCO)SC3=NN(C=C3)CC(F)F",
"CN1CCN(C2=C1C=CN=C2)S(=O)(=O)C3=CN(N=C3)CC(F)F",
"CN1C(=NN=N1)C2=CC(=CC=C2)S(=O)(=O)N(CC(F)F)C3CC3",
"C1CCC(C1)... | [
0.08471626043319702,
0.08363773673772812,
0.07949700951576233,
0.07826265692710876,
0.07623780518770218,
0.07311631739139557,
0.07197167724370956,
0.07087371498346329,
0.0689837858080864,
0.06850937008857727,
0.06801971048116684,
0.06610722839832306,
0.06217329576611519,
0.0618410632014274... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,518 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+H]+ | null | null | 344.09873 | 20 | null | null | 19 | 45 | 0.05435 | CN1C(=C(N=N1)NC(=O)N2CCOC(C2)C3=CSC=C3)C(F)F | 0.082654 | [
"CN1C(=C(N=N1)NC(=O)N2CCOC(C2)C3=CSC=C3)C(F)F",
"CN1C(=NC(=N1)C2CCCN2S(=O)(=O)C3=CC(=C(C=C3)F)F)N",
"C1C2=CN(N=C2CN1C(=O)CCO)SC3=CN(N=C3)CC(F)F",
"C1C2=CN(N=C2CN1C(=O)CCO)SC3=NN(C=C3)CC(F)F",
"CN1CCN(C2=C1C=CN=C2)S(=O)(=O)C3=CN(N=C3)CC(F)F",
"C1CCC(C1)N2C(=NN=N2)CNS(=O)(=O)C3=C(C=CC(=C3)F)F",
"CN1C(=NN=... | [
0.0826537236571312,
0.08162619918584824,
0.07620267570018768,
0.07494600862264633,
0.0739682987332344,
0.0701865404844284,
0.06982676684856415,
0.06929834187030792,
0.0666637122631073,
0.0666058361530304,
0.06468180567026138,
0.06410843878984451,
0.06061221659183502,
0.06026923656463623,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,519 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+H]+ | null | null | 344.09873 | 30 | null | null | 16 | 45 | 0.032673 | CN1C(=C(N=N1)NC(=O)N2CCOC(C2)C3=CSC=C3)C(F)F | 0.056807 | [
"CN1C(=C(N=N1)NC(=O)N2CCOC(C2)C3=CSC=C3)C(F)F",
"CN1C(=NC(=N1)C2CCCN2S(=O)(=O)C3=CC(=C(C=C3)F)F)N",
"C1CC(C1)CN(CC(F)F)C(=O)NC2=NN=C(S2)C3=NOC=C3",
"CC(=O)NC1=CC(=CC=C1)N2C(=NN=N2)SCCOCC(F)F",
"C1CCC(C1)N2C(=NN=N2)CNS(=O)(=O)C3=C(C=CC(=C3)F)F",
"CC1=NN=C(S1)CN(C)C(=O)NCC2=NC=C(C=C2)OC(F)F",
"CN1C(=NN=N1... | [
0.056806646287441254,
0.05582933872938156,
0.05314625799655914,
0.05305417999625206,
0.0523088164627552,
0.04612790420651436,
0.04608818516135216,
0.043198466300964355,
0.04304913058876991,
0.04247594252228737,
0.04211648926138878,
0.041952334344387054,
0.04130934551358223,
0.0402118600904... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,520 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+H]+ | null | null | 344.09873 | 60 | null | null | 16 | 45 | 0.029512 | CN1C(=NC(=N1)C2CCCN2S(=O)(=O)C3=CC(=C(C=C3)F)F)N | 0.056597 | [
"CN1C(=NC(=N1)C2CCCN2S(=O)(=O)C3=CC(=C(C=C3)F)F)N",
"CN1C(=C(N=N1)NC(=O)N2CCOC(C2)C3=CSC=C3)C(F)F",
"CN1CCN(C2=C1C=CN=C2)S(=O)(=O)C3=CN(N=C3)CC(F)F",
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CC(=O)NC1=CC(=CC=C1)N2C(=NN=N2)SCCOCC(F)F",
"C1CC(C1)CN(CC(F)F)C(=O)NC2=NN=C(S2)C3=NOC=C3",
"CC1=NN=C(S1)C... | [
0.056596800684928894,
0.05292000249028206,
0.046579789370298386,
0.04306817799806595,
0.042832985520362854,
0.04032757133245468,
0.03981743007898331,
0.03780631348490715,
0.0375002846121788,
0.0361427366733551,
0.03598003089427948,
0.034785494208335876,
0.033159803599119186,
0.032105728983... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,521 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+H]+ | null | null | 344.09873 | 15 | null | null | 4 | 45 | 0.085991 | CN1C(=NN=N1)C2=CC(=CC=C2)S(=O)(=O)N(CC(F)F)C3CC3 | 0.089854 | [
"CN1C(=NN=N1)C2=CC(=CC=C2)S(=O)(=O)N(CC(F)F)C3CC3",
"CC1=CC(=C(C=C1F)S(=O)(=O)NC2CNCC2N3C=CN=N3)F",
"CC1=CC(=C(C=C1F)F)S(=O)(=O)NC2CNCC2N3C=CN=N3",
"O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1",
"C1CC(C1)CN(CC(F)F)C(=O)NC2=NN=C(S2)C3=NOC=C3",
"C1CCC(C1)N2C(=NN=N2)CNS(=O)(=O)C3=C(C=CC(=C3)F)F",
"C1CCC(C... | [
0.08985351771116257,
0.08961038291454315,
0.08706030249595642,
0.08599098026752472,
0.08411633223295212,
0.08222158253192902,
0.08170513063669205,
0.07963553071022034,
0.07938273996114731,
0.07796349376440048,
0.07634544372558594,
0.07515499740839005,
0.07453998923301697,
0.073621392250061... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,522 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+H]+ | null | null | 344.09873 | 20 | null | null | 25 | 45 | 0.077707 | CN1C(=NN=N1)C2=CC(=CC=C2)S(=O)(=O)N(CC(F)F)C3CC3 | 0.108856 | [
"CN1C(=NN=N1)C2=CC(=CC=C2)S(=O)(=O)N(CC(F)F)C3CC3",
"C1CCC(C1)N2C(=NN=N2)CNS(=O)(=O)C3=C(C=CC(=C3)F)F",
"CN1C(=C(N=N1)NC(=O)N2CCOC(C2)C3=CSC=C3)C(F)F",
"C1CC(C1)CN(CC(F)F)C(=O)NC2=NN=C(S2)C3=NOC=C3",
"C1CCC(C1)N2C(=NN=N2)CNS(=O)(=O)C3=C(C=C(C=C3)F)F",
"C1C2=CN(N=C2CN1C(=O)CCO)SC3=CN(N=C3)CC(F)F",
"C1C2=... | [
0.10885600745677948,
0.10850115865468979,
0.10636553913354874,
0.10287868976593018,
0.10225746780633926,
0.0988413617014885,
0.09740778058767319,
0.09662675857543945,
0.09615317732095718,
0.0961470901966095,
0.09552078694105148,
0.09168492257595062,
0.09092357009649277,
0.09061908721923828... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,523 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+H]+ | null | null | 344.09873 | 60 | null | null | 16 | 45 | 0.029374 | CN1C(=NC(=N1)C2CCCN2S(=O)(=O)C3=CC(=C(C=C3)F)F)N | 0.056424 | [
"CN1C(=NC(=N1)C2CCCN2S(=O)(=O)C3=CC(=C(C=C3)F)F)N",
"CN1C(=C(N=N1)NC(=O)N2CCOC(C2)C3=CSC=C3)C(F)F",
"CN1CCN(C2=C1C=CN=C2)S(=O)(=O)C3=CN(N=C3)CC(F)F",
"CN1C(=NN=N1)SCCC(=O)NCC(C2=CC(=C(C=C2)F)F)O",
"CC(=O)NC1=CC(=CC=C1)N2C(=NN=N2)SCCOCC(F)F",
"C1CC(C1)CN(CC(F)F)C(=O)NC2=NN=C(S2)C3=NOC=C3",
"CC1=NN=C(S1)C... | [
0.05642363429069519,
0.05270478129386902,
0.046423912048339844,
0.042960233986377716,
0.04265223443508148,
0.04015238210558891,
0.03961549699306488,
0.03758743032813072,
0.03729210048913956,
0.03592546656727791,
0.03575640916824341,
0.034603167325258255,
0.033001311123371124,
0.03190128877... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,524 | test | O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 | [M+H]+ | null | null | 344.09873 | 20 | null | null | 25 | 45 | 0.076629 | C1CCC(C1)N2C(=NN=N2)CNS(=O)(=O)C3=C(C=CC(=C3)F)F | 0.107089 | [
"C1CCC(C1)N2C(=NN=N2)CNS(=O)(=O)C3=C(C=CC(=C3)F)F",
"CN1C(=NN=N1)C2=CC(=CC=C2)S(=O)(=O)N(CC(F)F)C3CC3",
"CN1C(=C(N=N1)NC(=O)N2CCOC(C2)C3=CSC=C3)C(F)F",
"C1CC(C1)CN(CC(F)F)C(=O)NC2=NN=C(S2)C3=NOC=C3",
"C1CCC(C1)N2C(=NN=N2)CNS(=O)(=O)C3=C(C=C(C=C3)F)F",
"C1C2=CN(N=C2CN1C(=O)CCO)SC3=CN(N=C3)CC(F)F",
"C1C2=... | [
0.10708917677402496,
0.10685676336288452,
0.10501077026128769,
0.1018359586596489,
0.10070674121379852,
0.09693456441164017,
0.09539555758237839,
0.09506399929523468,
0.0945613905787468,
0.09429042041301727,
0.09392566978931427,
0.09017401933670044,
0.08935806155204773,
0.08933316916227341... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,525 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M-H]- | null | null | 324.04821 | 20 | null | null | 1 | 1,592 | 0.122408 | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | 0.122408 | [
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=O)NC3CC3",
"C1COCCN1C(=O)CCN2C(=O)C3=C(NC2=S)... | [
0.12240786105394363,
0.12105944007635117,
0.12051481753587723,
0.11977624893188477,
0.11552516371011734,
0.11179915070533752,
0.1080951988697052,
0.10737639665603638,
0.10616184771060944,
0.10517873615026474,
0.10448996722698212,
0.10429562628269196,
0.1039845198392868,
0.10263336449861526... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,526 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M-H]- | null | null | 324.04821 | 20 | null | null | 1 | 1,592 | 0.12203 | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | 0.12203 | [
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=O)NC3CC3",
"C1CC(C1)C2=C(C=CC=C2S(=O)(=O)N)N=... | [
0.12202982604503632,
0.11584746092557907,
0.11295964568853378,
0.11223884671926498,
0.10731920599937439,
0.10476461052894592,
0.10140275955200195,
0.10042405128479004,
0.10039077699184418,
0.09842906892299652,
0.09841708093881607,
0.09682019054889679,
0.09543617069721222,
0.095252372324466... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,527 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M-H]- | null | null | 324.04821 | 60 | null | null | 20 | 1,592 | 0.094668 | C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O | 0.153008 | [
"C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O",
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"C1=CSC(=C1)CSCCNC(=O)CN2C=CC(=O)NC2=O",
"C1=CNC2=C(C=CN=C21)C(=O)NCCSSCCC(=O)O",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"CC1=C(SC(=N1)SCC(=O)NC2(CCCC2)C#N)C(=O)O",
"COC1=CC=C(C=C1)N2C(=NCCS)SC(=N2)C(=O)OC",
"CC1=C(... | [
0.1530081182718277,
0.14799578487873077,
0.1273738443851471,
0.12705281376838684,
0.10655040293931961,
0.10564038157463074,
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0.10433515906333923,
0.10407991707324982,
0.10378077626228333,
0.10333752632141113,
0.09871388971805573,
0.09814047068357468,
0.09793901443481445... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,528 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M-H]- | null | null | 324.04821 | 45 | null | null | 3 | 1,592 | 0.116438 | C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O | 0.141207 | [
"C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O",
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
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"CN(C)S(=O)(=O)C1=CC2=C(C=C1)OC(=N2)SCCCC#N",
"... | [
0.1412067711353302,
0.1391785442829132,
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0.09977465867996216,
0.09845951199531555,
0.09825320541858673... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,529 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M-H]- | null | null | 324.04821 | 20 | null | null | 5 | 1,592 | 0.083698 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.102345 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)S(=O)(=O)N)C(=O)C",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC1=NN(C=C1C=C2C(=O)N(C(=S)S2)CCCC(=O)O)C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2... | [
0.10234461724758148,
0.09439149498939514,
0.09263697266578674,
0.08621948957443237,
0.08369792252779007,
0.08341818302869797,
0.0804862380027771,
0.07905560731887817,
0.07878945767879486,
0.07769519090652466,
0.07692933827638626,
0.07615099847316742,
0.07592758536338806,
0.0758395269513130... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,530 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M-H]- | null | null | 324.04821 | 20 | null | null | 4 | 1,592 | 0.09084 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.103394 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)S(=O)(=O)N)C(=O)C",
"CC1=NN(C=C1C=C2C(=O)N(C(=S)S2)CCCC(=O)O)C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2... | [
0.10339411348104477,
0.09449745714664459,
0.09427689760923386,
0.0908399298787117,
0.08584628999233246,
0.08474627882242203,
0.08304338157176971,
0.08167916536331177,
0.08101698756217957,
0.08036711066961288,
0.07908854633569717,
0.07893972843885422,
0.07799077033996582,
0.0774566009640693... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,531 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M-H]- | null | null | 324.04821 | 30 | null | null | 1 | 1,592 | 0.102463 | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | 0.102463 | [
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"C1CN(CCC1N2C(=O)CSC2=O)C(=O)NC3=CC=CS3",
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"CC1=NN(C=C1C=C2C(=O)N(C(=S)S2)CCCC(=O)O)C",
"C... | [
0.10246323049068451,
0.09742535650730133,
0.08628039807081223,
0.08557575941085815,
0.08450096845626831,
0.08350010216236115,
0.081694096326828,
0.08096137642860413,
0.0792025476694107,
0.07800275087356567,
0.0768292024731636,
0.07672539353370667,
0.07648736983537674,
0.07647024840116501,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,532 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M-H]- | null | null | 324.04821 | 60 | null | null | 3 | 1,592 | 0.086833 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.097261 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CC1=NN(C=C1C=C2C(=O)N(C(=S)S2)CCCC(=O)O)C",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)S(=O)(=O)N)C(=O)C",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NC... | [
0.09726063907146454,
0.08972730487585068,
0.08683301508426666,
0.08617912232875824,
0.08312526345252991,
0.08162564039230347,
0.07939700782299042,
0.07844192534685135,
0.07717302441596985,
0.07641644775867462,
0.07634367048740387,
0.07554037123918533,
0.07523772865533829,
0.075039058923721... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,533 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M-H]- | null | null | 324.04821 | 15 | null | null | 2 | 1,592 | 0.094979 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.100845 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CC1=NN(C2=C1C=C(S2)C(=O)N3CCSCC3C(=O)O)C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=O)NC3CC3",
"CC1=NN(C=C1C=C2C(=O)N(C(=S)S2)CCCC(=... | [
0.10084541141986847,
0.09497911483049393,
0.08926966041326523,
0.08840321749448776,
0.07916272431612015,
0.07915414124727249,
0.0790504589676857,
0.07898269593715668,
0.07818495482206345,
0.07801123708486557,
0.0775965228676796,
0.07721906155347824,
0.07577483355998993,
0.07518040388822556... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,534 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M-H]- | null | null | 324.04821 | 20 | null | null | 2 | 1,592 | 0.099416 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.103012 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"C1CN(CCC1N2C(=O)CSC2=O)C(=O)NC3=CC=CS3",
"CC1=NN(C=C1C=C2C(=O)N(C(=S)S2)CCCC(=O)O)C",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#... | [
0.10301213711500168,
0.09941643476486206,
0.09098149836063385,
0.08670255541801453,
0.08555767685174942,
0.08489488065242767,
0.08380026370286942,
0.0824122354388237,
0.08134888857603073,
0.08123822510242462,
0.08065752685070038,
0.08062146604061127,
0.0805463120341301,
0.07911668717861176... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,535 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M-H]- | null | null | 324.04821 | 60 | null | null | 3 | 1,592 | 0.086954 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.097662 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CC1=NN(C=C1C=C2C(=O)N(C(=S)S2)CCCC(=O)O)C",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)S(=O)(=O)N)C(=O)C",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NC... | [
0.097662054002285,
0.08990328013896942,
0.08695385605096817,
0.0865519717335701,
0.08305259048938751,
0.08173653483390808,
0.07895079255104065,
0.07812198251485825,
0.07715506851673126,
0.07656519114971161,
0.07601101696491241,
0.0753869116306305,
0.07537150382995605,
0.07497888803482056,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,536 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M-H]- | null | null | 324.04821 | 20 | null | null | 2 | 1,592 | 0.099884 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.10341 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"C1CN(CCC1N2C(=O)CSC2=O)C(=O)NC3=CC=CS3",
"CC1=NN(C=C1C=C2C(=O)N(C(=S)S2)CCCC(=O)O)C",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#... | [
0.10341028869152069,
0.09988445788621902,
0.09097979217767715,
0.08692803978919983,
0.084987111389637,
0.08431624621152878,
0.08402254432439804,
0.08238411694765091,
0.08185971528291702,
0.08129476010799408,
0.08094887435436249,
0.08024773746728897,
0.08005458116531372,
0.07880609482526779... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,537 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+Cl]- | null | null | 360.02488 | 15 | null | null | 2 | 1,592 | 0.098916 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.100589 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=O)NC3CC3",
"C1CC(C1)C2=C(C=CC=C2S(=O)(=O)N)N=C3NC(=O)CS3",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(C=C... | [
0.10058927536010742,
0.09891610592603683,
0.09127381443977356,
0.09115641564130783,
0.08042217046022415,
0.08003421872854233,
0.07815496623516083,
0.07799676060676575,
0.07778467237949371,
0.07664590328931808,
0.07656116038560867,
0.07557619363069534,
0.07475206255912781,
0.074046961963176... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,538 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+Cl]- | null | null | 360.02488 | 15 | null | null | 1 | 1,592 | 0.099977 | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | 0.099977 | [
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"C1CC(C1)C2=C(C=CC=C2S(=O)(=O)N)N=C3NC(=O)CS3",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=O)NC3CC3",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(C=C... | [
0.09997738152742386,
0.09874870628118515,
0.09130026400089264,
0.0901995375752449,
0.08183103799819946,
0.07915595173835754,
0.0761142298579216,
0.07578720152378082,
0.07518358528614044,
0.0736207365989685,
0.0734129250049591,
0.0732370913028717,
0.07212788611650467,
0.07174059748649597,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,539 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+Cl]- | null | null | 360.02488 | 20 | null | null | 1 | 1,592 | 0.099303 | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | 0.099303 | [
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"C1CC(C1)C2=C(C=CC=C2S(=O)(=O)N)N=C3NC(=O)CS3",
"CC1=NN(C2=C1C=C(S2)C(=O)N3CCSCC3C(=O)O)C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=... | [
0.09930258244276047,
0.0943814218044281,
0.08332597464323044,
0.08307972550392151,
0.07544003427028656,
0.07440127432346344,
0.07350748777389526,
0.07201287150382996,
0.07157295197248459,
0.07101064920425415,
0.07035033404827118,
0.06893457472324371,
0.06725744158029556,
0.0666424781084060... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,540 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+Cl]- | null | null | 360.02488 | 60 | null | null | 2 | 1,592 | 0.092618 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.097095 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CC1=NN(C=C1C=C2C(=O)N(C(=S)S2)CCCC(=O)O)C",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)S(=O)(=O)N)C(=O)C",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)... | [
0.09709490090608597,
0.09261780232191086,
0.08926921337842941,
0.0836990624666214,
0.08298620581626892,
0.07941201329231262,
0.07908887416124344,
0.0789896696805954,
0.07830767333507538,
0.07763297855854034,
0.07692771404981613,
0.07676146179437637,
0.07629634439945221,
0.07456858456134796... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,541 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+Cl]- | null | null | 360.02488 | 15 | null | null | 1 | 1,592 | 0.107788 | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | 0.107788 | [
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"C1CC(C1)C2=C(C=CC=C2S(=O)(=O)N)N=C3NC(=O)CS3",
"CC1=NN(C2=C1C=C(S2)C(=O)N3CCSCC3C(=O)O)C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=... | [
0.10778849571943283,
0.0914321169257164,
0.08084052801132202,
0.08068171888589859,
0.07745484262704849,
0.07322178781032562,
0.0717378556728363,
0.07164989411830902,
0.0708773285150528,
0.06863614916801453,
0.06837522983551025,
0.06684471666812897,
0.06359817087650299,
0.06308382749557495,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,542 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+FA]- | null | null | 370.05369 | 20 | null | null | 3 | 1,592 | 0.096045 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.104551 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=O)NC3CC3",
"C1CC(C1)C2=C(C=CC=C2S(=O)(=O)N)N=C3NC(=O)CS3",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)S(... | [
0.1045510545372963,
0.09686127305030823,
0.0960446372628212,
0.09551478177309036,
0.08433101326227188,
0.08409108221530914,
0.08323490619659424,
0.08197339624166489,
0.08041660487651825,
0.08041113615036011,
0.07950025051832199,
0.07888063788414001,
0.0786135345697403,
0.077762171626091,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,543 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+FA]- | null | null | 370.05369 | 20 | null | null | 3 | 1,592 | 0.095346 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.103169 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"C1CC(C1)C2=C(C=CC=C2S(=O)(=O)N)N=C3NC(=O)CS3",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=O)NC3CC3",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)S(... | [
0.10316877067089081,
0.09765036404132843,
0.09534602612257004,
0.0949985608458519,
0.08644072711467743,
0.08369739353656769,
0.08157340437173843,
0.0803077444434166,
0.0791185051202774,
0.07790569961071014,
0.07725826650857925,
0.07706823199987411,
0.0768728107213974,
0.07618962973356247,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,544 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+FA]- | null | null | 370.05369 | 60 | null | null | 3 | 1,592 | 0.091473 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.099586 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CC1=NN(C=C1C=C2C(=O)N(C(=S)S2)CCCC(=O)O)C",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)S(=O)(=O)N)C(=O)C",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NC... | [
0.09958561509847641,
0.09174611419439316,
0.09147337079048157,
0.0874188244342804,
0.08472474664449692,
0.08263729512691498,
0.08034119009971619,
0.07946000248193741,
0.07928316295146942,
0.07918793708086014,
0.07912023365497589,
0.07883917540311813,
0.07836885005235672,
0.0765176862478256... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,545 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+FA]- | null | null | 370.05369 | 15 | null | null | 1 | 1,592 | 0.10328 | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | 0.10328 | [
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"C1CC(C1)C2=C(C=CC=C2S(=O)(=O)N)N=C3NC(=O)CS3",
"CC1=NN(C2=C1C=C(S2)C(=O)N3CCSCC3C(=O)O)C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=... | [
0.10327991098165512,
0.09757274389266968,
0.0891934484243393,
0.08709417283535004,
0.08460517972707748,
0.07811710983514786,
0.07765212655067444,
0.07592698931694031,
0.07406355440616608,
0.07285287231206894,
0.0721239298582077,
0.07195334136486053,
0.07148963958024979,
0.06952375918626785... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,546 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+FA]- | null | null | 370.05369 | 20 | null | null | 2 | 1,592 | 0.100409 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.102015 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"C1CC(C1)C2=C(C=CC=C2S(=O)(=O)N)N=C3NC(=O)CS3",
"CC1=NN(C2=C1C=C(S2)C(=O)N3CCSCC3C(=O)O)C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=... | [
0.10201480984687805,
0.10040879994630814,
0.09078614413738251,
0.09033364057540894,
0.08185360580682755,
0.08155756443738937,
0.08064251393079758,
0.07871349155902863,
0.0780050978064537,
0.07783767580986023,
0.07761917263269424,
0.07556886225938797,
0.07518838346004486,
0.0750456601381301... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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