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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
504,447 | test | COc1nc2c(cc1)ncc(=O)n2C(CO)CO | [M+H-H2O]+ | null | null | 234.08732 | 20 | null | null | 861 | 3,434 | -0.02354 | C1=CC=C(C=C1)C(=O)C(CC(=O)N)(C(=O)NO)N | 0.023548 | [
"C1=CC=C(C=C1)C(=O)C(CC(=O)N)(C(=O)NO)N",
"C(CCN=C=O)CC(C#N)C(=O)OCCN=C=O",
"C1=CC(=CC=C1CC(C(=O)N)C(=O)N)C(=O)NO",
"CC(=O)NC1=CC=CC(=C1CC(=O)NO)C(=O)N",
"CC(=O)NCC(C(C1=CNC(=O)C(=C1)C#N)O)O",
"C#CCOC(=O)C(CC1=CN=CN1COC=O)N",
"C=CC(=O)OC1=CC(=C(N=C1)N)C(=O)NCCO",
"CC(C(=O)NC1=CC(=CC(=C1)C(=O)N)C(=O)N)... | [
0.023548230528831482,
0.018693942576646805,
0.017726652324199677,
0.017265597358345985,
0.017151344567537308,
0.017050787806510925,
0.016223672777414322,
0.016099656000733376,
0.015691198408603668,
0.01529336255043745,
0.014697846956551075,
0.014524162746965885,
0.014346336014568806,
0.013... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,448 | test | COc1nc2c(cc1)ncc(=O)n2C(CO)CO | [M+H-H2O]+ | null | null | 234.08732 | 45 | null | null | 82 | 3,434 | 0.058515 | C1C2COCC2(CN1C(=O)C3=CC=NN3)C(=O)O | 0.084628 | [
"C1C2COCC2(CN1C(=O)C3=CC=NN3)C(=O)O",
"C1CC(C(=O)NC1)N2C(=O)C3(CC3)C(=O)NC2=O",
"CN1C=C(C(=O)N1)NC(=O)C23CC(C2)(C3)C(=O)O",
"CN1C(=O)C(=CNC1=O)C(=O)NC2C3C2COC3",
"C1CC(=O)NC1CN2C(=O)C3(CC3)C(=O)NC2=O",
"C1CC(=O)NCC1N2C(=O)C3(CC3)C(=O)NC2=O",
"C1CC1NC(=O)CN2C(=O)C3(CC3)C(=O)NC2=O",
"C1C2C(C2NC(=O)C3=CC... | [
0.08462806791067123,
0.08242975920438766,
0.08075224608182907,
0.07711301743984222,
0.07611309736967087,
0.07606444507837296,
0.07527121901512146,
0.07074256241321564,
0.07018350809812546,
0.06973302364349365,
0.06962938606739044,
0.0696234330534935,
0.0695330873131752,
0.06909876316785812... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,449 | test | C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N | [M+FA]- | null | null | 296.08881 | 20 | null | null | 1,045 | 3,434 | 0.11068 | C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O | 0.170451 | [
"C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O",
"C1=COC(=C1)C2=NC(=NO2)CNCCCC(=O)O",
"C1=COC(=C1)C2=NOC(=N2)CNCCCC(=O)O",
"CC1=C(C=C(O1)CNCCC2=NC=NO2)C(=O)O",
"COC(=O)C1=COC(=C1)CNCCC2=NC=NO2",
"CC1=C(C=C(O1)C(=O)O)CNCCC2=NC=NO2",
"CC1=C(OC(=C1)CNCCC2=NC=NO2)C(=O)O",
"COC(=O)C1=CC=C(O1)CNCCC2=NC=NO2",
"C1CCN(C... | [
0.17045074701309204,
0.16959485411643982,
0.16241712868213654,
0.16203607618808746,
0.15839529037475586,
0.15805448591709137,
0.15609468519687653,
0.15553301572799683,
0.15354813635349274,
0.15248100459575653,
0.1523265689611435,
0.1523037999868393,
0.15171542763710022,
0.15081235766410828... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,450 | test | C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N | [M+FA]- | null | null | 296.08881 | 20 | null | null | 1,388 | 3,434 | 0.060621 | CN1C=C(C=N1)C(C(=O)O)N2C(=O)CCCC2=O | 0.117698 | [
"CN1C=C(C=N1)C(C(=O)O)N2C(=O)CCCC2=O",
"C1COCCN1N2C(=N)C(OC2=O)C3=CC=CO3",
"CC1(CN2C=C(C(=O)C(=C2C(=O)N1)O)C(=O)N)C",
"CC1C(=O)NC(=O)CN1C(=O)C2=CC=C(O2)CN",
"CN1C2=C(C=CC(=C2)COCC(=O)NN)OC1=O",
"CCN1C2=C(C(=N1)C)NC(=O)C(=C2O)C(=O)OC",
"CCOC(=O)C1=C(NN=C1N2CC(=O)CC2=O)C",
"CN1C(=C(C=N1)C(=O)O)N2C(=O)CC... | [
0.11769776791334152,
0.11417165398597717,
0.1107461005449295,
0.10909686982631683,
0.10776252299547195,
0.10741055756807327,
0.10739340633153915,
0.10678692162036896,
0.10671604424715042,
0.10633529722690582,
0.10633204877376556,
0.1062474399805069,
0.10528483241796494,
0.10465003550052643... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,451 | test | C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N | [M+FA]- | null | null | 296.08881 | 60 | null | null | 1,225 | 3,434 | 0.057075 | CN1C=C(C=N1)C(C(=O)O)N2C(=O)CCCC2=O | 0.109517 | [
"CN1C=C(C=N1)C(C(=O)O)N2C(=O)CCCC2=O",
"CC1(CN2C=C(C(=O)C(=C2C(=O)N1)O)C(=O)N)C",
"C1COCCN1N2C(=N)C(OC2=O)C3=CC=CO3",
"CC1C(=O)NC(=O)CN1C(=O)C2=CC=C(O2)CN",
"CN1C2=C(C(=O)C(=CN(C)C)O2)C(=O)N(C1=O)C",
"CCOC(=O)C1=C(NN=C1N2CC(=O)CC2=O)C",
"CN1C2=C(C=CC(=C2)COCC(=O)NN)OC1=O",
"C1CN(CCN1)C(=O)OC2=CC(=O)C(... | [
0.10951685160398483,
0.10469973832368851,
0.10416420549154282,
0.10237640887498856,
0.10194384306669235,
0.10104479640722275,
0.10087192803621292,
0.1001667007803917,
0.09940000623464584,
0.09860667586326599,
0.09795951843261719,
0.09760210663080215,
0.09745876491069794,
0.0969924554228782... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,452 | test | C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N | [M+FA]- | null | null | 296.08881 | 15 | null | null | 1,524 | 3,434 | 0.036073 | CN1C=C(C=N1)C(C(=O)O)N2C(=O)CCCC2=O | 0.097248 | [
"CN1C=C(C=N1)C(C(=O)O)N2C(=O)CCCC2=O",
"C1COCCN1N2C(=N)C(OC2=O)C3=CC=CO3",
"CC1(CN2C=C(C(=O)C(=C2C(=O)N1)O)C(=O)N)C",
"CC1C2NN3C=CC(=O)C(=C3C(=O)N2CCO1)O",
"CC(=O)C1(C2=NC(=O)C(N2C1=O)N(C)C)C(=O)C",
"CC1=C(C2=C(N1)N(C(=O)N(C2=O)C)C)CC(=O)O",
"CC(=O)NC1=NC2=C(CC(CC2)C(=O)O)C(=O)N1",
"CC1C(=O)NC(=O)CN1C... | [
0.09724845737218857,
0.09401506185531616,
0.09375493228435516,
0.09228318929672241,
0.09176267683506012,
0.09058520197868347,
0.08992595970630646,
0.08895532786846161,
0.08710624277591705,
0.08707623183727264,
0.08635679632425308,
0.08588764071464539,
0.0857175961136818,
0.0849855244159698... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,453 | test | C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N | [M+FA]- | null | null | 296.08881 | 20 | null | null | 1,435 | 3,434 | 0.0398 | CN1C=C(C=N1)C(C(=O)O)N2C(=O)CCCC2=O | 0.09687 | [
"CN1C=C(C=N1)C(C(=O)O)N2C(=O)CCCC2=O",
"CC1C(=O)NC(=O)CN1C(=O)C2=CC=C(O2)CN",
"C1COCCN1N2C(=N)C(OC2=O)C3=CC=CO3",
"CC1(CN2C=C(C(=O)C(=C2C(=O)N1)O)C(=O)N)C",
"CN1C(=O)C=CC(=N1)C(=O)NC(C2CC2)C(=O)O",
"CCOC(=O)C1=C(NN=C1N2CC(=O)CC2=O)C",
"CC(=O)C1=CNC(=O)N(C1=O)C2CCC(=O)NC2",
"CC(=O)NC1=NC2=C(CC(CC2)C(=O... | [
0.096869558095932,
0.09443644434213638,
0.09318274259567261,
0.09299343079328537,
0.09043511003255844,
0.08908669650554657,
0.0878649652004242,
0.0876571387052536,
0.08764181286096573,
0.0866137146949768,
0.0865108072757721,
0.08630398660898209,
0.08625292778015137,
0.08595581352710724,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,454 | test | C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N | [M+H]+ | null | null | 252.09788 | 15 | null | null | 681 | 3,434 | 0.12708 | C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O | 0.173336 | [
"C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O",
"C1=COC(=C1)C2=NC(=NO2)CNCCCC(=O)O",
"CC1=C(C=C(O1)CNCCC2=NC=NO2)C(=O)O",
"C1CCN(C1)C(=O)CN2C(=O)C=CC(=N2)C(=O)O",
"C1=COC(=C1)C2=NOC(=N2)CNCCCC(=O)O",
"C1CN(CC(N1)C(=O)O)C(=O)OC2=CN=CC=C2",
"C1C2COCC2(CN1C(=O)C3=CC=NN3)C(=O)O",
"C1CN(C(CN1)C(=O)O)C(=O)C2=CC(=O)NC=... | [
0.17333629727363586,
0.1666708141565323,
0.16240763664245605,
0.16048525273799896,
0.1598149687051773,
0.15830707550048828,
0.15825796127319336,
0.15791752934455872,
0.1567268818616867,
0.15664732456207275,
0.15662948787212372,
0.15655934810638428,
0.15641722083091736,
0.15606281161308289,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,455 | test | C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N | [M+H]+ | null | null | 252.09788 | 15 | null | null | 1,060 | 3,434 | 0.098186 | C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O | 0.158191 | [
"C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O",
"C1C2COCC2(CN1C(=O)C3=CC=NN3)C(=O)O",
"C1=COC(=C1)C2=NC(=NO2)CNCCCC(=O)O",
"C1C(COCO1)C(=NNC(=O)O)C2=CN=CC=C2",
"C1CN(C(CN1)C(=O)O)C(=O)C2=CC(=O)NC=C2",
"C1CCN(C(C1)C(=O)O)C(=O)C2=NNC(=O)C=C2",
"C1=COC(=C1)C2=NOC(=N2)CNCCCC(=O)O",
"C1CCN(C1)C(=O)CN2C(=O)C=CC(=N2)C(... | [
0.15819112956523895,
0.15233749151229858,
0.14984217286109924,
0.14491519331932068,
0.14449277520179749,
0.14322561025619507,
0.14319902658462524,
0.14316827058792114,
0.14291858673095703,
0.14268511533737183,
0.14213955402374268,
0.14201349020004272,
0.14190027117729187,
0.141320466995239... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,456 | test | C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N | [M+H]+ | null | null | 252.09788 | 60 | null | null | 797 | 3,434 | 0.106196 | C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O | 0.159793 | [
"C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O",
"C1=COC(=C1)C2=NC(=NO2)CNCCCC(=O)O",
"C1CN(CC(=O)N1)C(=O)CN2C=CC=C2C(=O)O",
"C1C2COCC2(CN1C(=O)C3=CC=NN3)C(=O)O",
"C1=COC(=C1)C2=NOC(=N2)CNCCCC(=O)O",
"C1CN(C(CN1)C(=O)O)C(=O)C2=CC(=O)NC=C2",
"C1CC(C1)(C(=O)O)NC(=O)CN2C=CC=NC2=O",
"C1CN(CC1(C(=O)O)N)C(=O)C2=CC(=O)N... | [
0.15979278087615967,
0.1550813913345337,
0.15073995292186737,
0.14950625598430634,
0.14890721440315247,
0.14772263169288635,
0.14767378568649292,
0.1464700549840927,
0.1464199274778366,
0.14641128480434418,
0.1463402956724167,
0.14616455137729645,
0.14614474773406982,
0.14566025137901306,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,457 | test | C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N | [M+H]+ | null | null | 252.09788 | 20 | null | null | 1,173 | 3,434 | 0.079447 | C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O | 0.141008 | [
"C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O",
"C1C2COCC2(CN1C(=O)C3=CC=NN3)C(=O)O",
"C1=COC(=C1)C2=NC(=NO2)CNCCCC(=O)O",
"C1CN(C(CN1)C(=O)O)C(=O)C2=CC(=O)NC=C2",
"C1CCN(C(C1)C(=O)O)C(=O)C2=NNC(=O)C=C2",
"C1C(COCO1)C(=NNC(=O)O)C2=CN=CC=C2",
"C1CCN(C1)C(=O)CN2C(=O)C=CC(=N2)C(=O)O",
"C1CN(C(CN1)C(=O)O)C(=O)C2=CC=... | [
0.1410083770751953,
0.13486403226852417,
0.1334552764892578,
0.1308942437171936,
0.13010908663272858,
0.12843425571918488,
0.12779730558395386,
0.127633735537529,
0.1275966465473175,
0.1272481381893158,
0.1265156865119934,
0.12649711966514587,
0.12643100321292877,
0.12636901438236237,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,458 | test | C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N | [M+H]+ | null | null | 252.09788 | 15 | null | null | 1,194 | 3,434 | 0.076199 | C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O | 0.137957 | [
"C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O",
"C1C2COCC2(CN1C(=O)C3=CC=NN3)C(=O)O",
"C1=COC(=C1)C2=NC(=NO2)CNCCCC(=O)O",
"C1CN(C(CN1)C(=O)O)C(=O)C2=CC(=O)NC=C2",
"C1CCN(C(C1)C(=O)O)C(=O)C2=NNC(=O)C=C2",
"C1CN(C(CN1)C(=O)O)C(=O)C2=CC=CNC2=O",
"C1CCN(C1)C(=O)CN2C(=O)C=CC(=N2)C(=O)O",
"C1C(COCO1)C(=NNC(=O)O)C2=CN... | [
0.1379569172859192,
0.13159024715423584,
0.13073401153087616,
0.1288800835609436,
0.12798313796520233,
0.1259397566318512,
0.12543147802352905,
0.12511694431304932,
0.12493649125099182,
0.12485373020172119,
0.12435436993837357,
0.12427853792905807,
0.12401476502418518,
0.12395457923412323,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,459 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M-H]- | null | null | 266.07825 | 20 | null | null | 16 | 1,936 | 0.155997 | CC(C)N1NCn2cc(C(=O)O)c(=O)c(O)c2C1=O | 0.175967 | [
"CC(C)N1NCn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"CC(C)N1CNn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"COC(C)Cn1nc(C(=O)O)c2c(C)onc2c1=O",
"COc1c(OC)c(OC)c2c(=O)[nH][nH]c(=O)c2c1N",
"CC(=O)c1cn(CC2CNC(=O)O2)c(=O)n(C)c1=O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"CC(=O)OC1C(CO)OC2C1Oc1... | [
0.1759672909975052,
0.1755751669406891,
0.17225435376167297,
0.17075076699256897,
0.16880802810192108,
0.1656542718410492,
0.16520939767360687,
0.16408030688762665,
0.1612730473279953,
0.16115731000900269,
0.16015632450580597,
0.15996572375297546,
0.15965767204761505,
0.15830445289611816,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,460 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M-H]- | null | null | 266.07825 | 20 | null | null | 8 | 1,936 | 0.148127 | COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O | 0.165244 | [
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"CC(C)N1NCn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"CC(C)N1CNn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"COC(C)Cn1nc(C(=O)O)c2c(C)onc2c1=O",
"COc1c(OC)c(OC)c2c(=O)[nH][nH]c(=O)c2c1N",
"Cn1c(=O)[nH]cc(C(=O)NC(C(=O)O)C2CC2)c1=O",
"Cn1c(=O)[nH]cc(C(=O... | [
0.16524365544319153,
0.16032999753952026,
0.16000697016716003,
0.1541513204574585,
0.15111055970191956,
0.14897334575653076,
0.14886869490146637,
0.14812706410884857,
0.14581778645515442,
0.14479319751262665,
0.14416144788265228,
0.14410147070884705,
0.14401787519454956,
0.1436435133218765... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,461 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M-H]- | null | null | 266.07825 | 60 | null | null | 8 | 1,936 | 0.155494 | CC(C)N1NCn2cc(C(=O)O)c(=O)c(O)c2C1=O | 0.168862 | [
"CC(C)N1NCn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"CC(C)N1CNn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O",
"Cn1c(=O)[nH]cc(C(=O)NC(C(=O)O)C2CC2)c1=O",
"CC(=O)OC1C(CO)OC2C1Oc1nc(=N)ccn12",
"Cn1c(=O)[nH]cc(C(=O)N2CCCC... | [
0.1688624918460846,
0.1688431352376938,
0.16752183437347412,
0.1648523211479187,
0.15993519127368927,
0.15780681371688843,
0.15560941398143768,
0.1554940640926361,
0.15541857481002808,
0.1535470187664032,
0.1533409059047699,
0.1517065018415451,
0.15155409276485443,
0.15131929516792297,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,462 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M-H]- | null | null | 266.07825 | 30 | null | null | 16 | 1,936 | 0.142986 | COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O | 0.160973 | [
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O",
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CCN(C(=O)c2nc[nH]c2C(=O)O)C1",
"Cn1c(=O)[nH]cc(C(=O)N(CC(=O)O)C2CC2)c1=O"... | [
0.16097313165664673,
0.15911830961704254,
0.1565266251564026,
0.1524823009967804,
0.15106625854969025,
0.14825665950775146,
0.14687427878379822,
0.146232008934021,
0.14598117768764496,
0.14583784341812134,
0.1457323133945465,
0.1454741656780243,
0.14525407552719116,
0.14486153423786163,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,463 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M-H]- | null | null | 266.07825 | 20 | null | null | 8 | 1,936 | 0.130033 | COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O | 0.145737 | [
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"CC(C)N1NCn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"CC(C)N1CNn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"COC(C)Cn1nc(C(=O)O)c2c(C)onc2c1=O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"Cn1c(=O)[nH]cc(C(=O)NC(C(=O)O)C2CC2)c1=O",
"COc1c(OC)c(OC)c2c(=O)[nH][nH]c(=O)c2c1N",
"Cn1c(=O)[nH]cc(C(=O... | [
0.14573656022548676,
0.13792863488197327,
0.13752402365207672,
0.13373234868049622,
0.1335330605506897,
0.1311163306236267,
0.13051313161849976,
0.13003264367580414,
0.12670759856700897,
0.1261824369430542,
0.12569722533226013,
0.12447106093168259,
0.12427401542663574,
0.12385101616382599,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,464 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M-H]- | null | null | 266.07825 | 60 | null | null | 8 | 1,936 | 0.155935 | CC(C)N1NCn2cc(C(=O)O)c(=O)c(O)c2C1=O | 0.170715 | [
"CC(C)N1NCn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"CC(C)N1CNn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O",
"Cn1c(=O)[nH]cc(C(=O)NC(C(=O)O)C2CC2)c1=O",
"CC(=O)OC1C(CO)OC2C1Oc1nc(=N)ccn12",
"Cn1c(=O)[nH]cc(C(=O)N2CCCC... | [
0.1707153022289276,
0.1706826090812683,
0.16815371811389923,
0.16503863036632538,
0.15986989438533783,
0.15804708003997803,
0.1563248187303543,
0.15593482553958893,
0.15536397695541382,
0.1537703275680542,
0.15369126200675964,
0.15206222236156464,
0.1518963873386383,
0.15161925554275513,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,465 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M-H]- | null | null | 266.07825 | 30 | null | null | 16 | 1,936 | 0.144402 | COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O | 0.162822 | [
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O",
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CCN(C(=O)c2nc[nH]c2C(=O)O)C1",
"COc1cc(OC)nc(NC(=O)C2CC2C(=O)O)n1",
"Cn... | [
0.16282233595848083,
0.16047802567481995,
0.15684601664543152,
0.15289553999900818,
0.15212804079055786,
0.14832136034965515,
0.14770539104938507,
0.14753957092761993,
0.147165447473526,
0.14692407846450806,
0.14690624177455902,
0.14678236842155457,
0.14626345038414001,
0.14620882272720337... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,466 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M-H]- | null | null | 266.07825 | 20 | null | null | 8 | 1,936 | 0.130041 | COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O | 0.145764 | [
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"CC(C)N1NCn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"CC(C)N1CNn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"COC(C)Cn1nc(C(=O)O)c2c(C)onc2c1=O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"Cn1c(=O)[nH]cc(C(=O)NC(C(=O)O)C2CC2)c1=O",
"COc1c(OC)c(OC)c2c(=O)[nH][nH]c(=O)c2c1N",
"Cn1c(=O)[nH]cc(C(=O... | [
0.14576414227485657,
0.137968510389328,
0.13756361603736877,
0.13377848267555237,
0.1335422396659851,
0.1311139613389969,
0.13057146966457367,
0.13004112243652344,
0.1267421841621399,
0.1261967569589615,
0.12572088837623596,
0.12447568774223328,
0.1242845430970192,
0.1238677054643631,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,467 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 46 | 1,936 | 0.130105 | COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2 | 0.164237 | [
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)c1nccc(NC2COCC2C(=O)O)n1",
"COC(=O)c1ccc(NC2COCC2C(=O)O)nn1",
"COc1ccc([N+](=O)[O-])c(N2CCC(C(=O)O)C2)n1",
"C... | [
0.1642369031906128,
0.15069368481636047,
0.14910486340522766,
0.14909537136554718,
0.14567184448242188,
0.14471107721328735,
0.1432269960641861,
0.14301273226737976,
0.14265228807926178,
0.1421452909708023,
0.14204107224941254,
0.1413247138261795,
0.1396118402481079,
0.13947103917598724,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,468 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 49 | 1,936 | 0.125198 | COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2 | 0.162238 | [
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"COC(=O)c1nccc(NC2COCC2C(=O)O)n1",
"COc1ccc(C(=O)N2CCOCC2C(=O)O)nn1",
"COc1cc(OC)nc(NC(=O)C2(C(=O)O)CC2)n1",
"COc1ccc... | [
0.16223803162574768,
0.14732816815376282,
0.1457703858613968,
0.1452437937259674,
0.14428503811359406,
0.13871005177497864,
0.13768339157104492,
0.13746757805347443,
0.1367691606283188,
0.13675405085086823,
0.1365959346294403,
0.1356625109910965,
0.13534992933273315,
0.13487645983695984,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,469 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M+H]+ | null | null | 268.0928 | 60 | null | null | 12 | 1,936 | 0.133765 | COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O | 0.153398 | [
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"CC(C)N1NCn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"CC(C)N1CNn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"COC(=O)c1nccc(NC2COCC2C(=O)O)n1",
"Cn1c(=O)[nH]cc(C(=O)NC(C(=O)O)C2CC2)c1=O",
"COC(=O)c1cncc(NC2COCC2C(=O)O)n1",
"COc1c(OC)c(OC)c2c(=O)[nH][nH]... | [
0.1533980518579483,
0.1431492418050766,
0.13982754945755005,
0.13962097465991974,
0.1388024091720581,
0.13869771361351013,
0.13759225606918335,
0.1358126401901245,
0.13551762700080872,
0.1354394108057022,
0.13523592054843903,
0.13376489281654358,
0.133751779794693,
0.13264226913452148,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,470 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M+H]+ | null | null | 268.0928 | 15 | null | null | 194 | 1,936 | 0.081436 | COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2 | 0.13264 | [
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"CN1COCON(Cc2cccc([N+](=O)[O-])c2)C1=O",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"Cc1cc(C(=O)OC(C)C(=O)N2CCNC2=O)on1",
"CN(C)CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2",
"Cc1ccc([N+](=O)[O-])c(N2CCOC(C(=O)O)C2)n1",
"COc1ccc([N+](=O)[O-])c(N2CCC(... | [
0.13264042139053345,
0.12352469563484192,
0.11915256083011627,
0.11763489246368408,
0.11021339893341064,
0.11006678640842438,
0.10777174681425095,
0.10757406800985336,
0.10681867599487305,
0.10529889166355133,
0.10526084899902344,
0.1051909402012825,
0.10412748157978058,
0.1033739894628524... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,471 | test | Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 238 | 1,936 | 0.083608 | COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2 | 0.143788 | [
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"CN1COCON(Cc2cccc([N+](=O)[O-])c2)C1=O",
"Cc1cc(C(=O)OC(C)C(=O)N2CCNC2=O)on1",
"CN(C)CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2",
"CCOC(=O)NNC(=O)c1cc2c(cc1N)OCO2",
"NCc1cc([N+](=O)[O-])ccc1OCC1CNC(=O)O1",... | [
0.14378847181797028,
0.13890092074871063,
0.13253894448280334,
0.1293199211359024,
0.1177745833992958,
0.11756820231676102,
0.11564818024635315,
0.11461363732814789,
0.11298802495002747,
0.1106189414858818,
0.11006512492895126,
0.1098702996969223,
0.10961899161338806,
0.10949727147817612,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,472 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M-H]- | null | null | 266.07825 | 20 | null | null | 1,676 | 1,937 | 0.033642 | CC(C)N1NCn2cc(C(=O)O)c(=O)c(O)c2C1=O | 0.153529 | [
"CC(C)N1NCn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"CC(C)N1CNn2cc(C(=O)O)c(=O)c(O)c2C1=O",
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"COC(=O)c1c2c(c(=O)n(C)c1O)C(=N)N(C)C2O",
"Cn1c(=O)[nH]cc(C(=O)NC(C(=O)O)C2CC2)c1=O",
"Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O",
"Cn1nc(C(=O)NC2COCC2C(... | [
0.15352854132652283,
0.15352694690227509,
0.13889038562774658,
0.13871316611766815,
0.13851132988929749,
0.13750436902046204,
0.1370537132024765,
0.13477814197540283,
0.13449034094810486,
0.13446953892707825,
0.13435059785842896,
0.13408219814300537,
0.13302065432071686,
0.1329258680343628... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,473 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M-H]- | null | null | 266.07825 | 20 | null | null | 1,738 | 1,937 | 0.02946 | Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O | 0.153719 | [
"Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"Cc1cc(OCC(=O)NC2CCC(=O)NC2=O)no1",
"Cn1nc(C(=O)NC2COCC2C(=O)O)ccc1=O",
"Cn1nc(C(=O)NC2(C(=O)O)CCOC2)ccc1=O",
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"COCc1cc(C(=O)NC2CCC(=O)NC2=O)no1",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
... | [
0.1537187397480011,
0.1528668999671936,
0.15001903474330902,
0.14999639987945557,
0.14926470816135406,
0.14790715277194977,
0.14645272493362427,
0.14472384750843048,
0.14411161839962006,
0.14400199055671692,
0.14160388708114624,
0.14036421477794647,
0.14017704129219055,
0.13934604823589325... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,474 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M-H]- | null | null | 266.07825 | 60 | null | null | 1,642 | 1,937 | 0.04466 | Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O | 0.158364 | [
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O",
"Cn1nc(C(=O)NC2(C(=O)O)CCOC2)ccc1=O",
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
"Cn1nc(C(=O)NC2COCC2C(=O)O)ccc1=O",
"O=[N+]([O-])c1ccc2nc(NCCOCCO)oc2c1",
"Cc1cc(OCC(=O)NC2CCC(=O)NC2=O)no1",
"Cn1c(=O)ccn(CC(=O)NC2(C(=O)O)CC2)c1=O",... | [
0.15836438536643982,
0.15752626955509186,
0.15525022149085999,
0.1540575623512268,
0.15315425395965576,
0.15219101309776306,
0.15155497193336487,
0.1509578377008438,
0.1492120325565338,
0.14871548116207123,
0.14784187078475952,
0.1471758633852005,
0.1470189243555069,
0.1470145285129547,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,475 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M-H]- | null | null | 266.07825 | 30 | null | null | 1,660 | 1,937 | 0.032891 | Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O | 0.146967 | [
"Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"Cc1cc(OCC(=O)NC2CCC(=O)NC2=O)no1",
"Cn1nc(C(=O)NC2(C(=O)O)CCOC2)ccc1=O",
"Cn1nc(C(=O)NC2COCC2C(=O)O)ccc1=O",
"COCc1cc(C(=O)NC2CCC(=O)NC2=O)no1",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"... | [
0.14696678519248962,
0.14613305032253265,
0.14559444785118103,
0.1448397934436798,
0.14302746951580048,
0.14178046584129333,
0.14120568335056305,
0.14115479588508606,
0.14102348685264587,
0.14078480005264282,
0.1393415331840515,
0.13734756410121918,
0.13603754341602325,
0.13587789237499237... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,476 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M-H]- | null | null | 266.07825 | 20 | null | null | 1,683 | 1,937 | 0.024795 | Cc1cc(OCC(=O)NC2CCC(=O)NC2=O)no1 | 0.138648 | [
"Cc1cc(OCC(=O)NC2CCC(=O)NC2=O)no1",
"Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"COCc1cc(C(=O)NC2CCC(=O)NC2=O)no1",
"Cn1nc(C(=O)NC2(C(=O)O)CCOC2)ccc1=O",
"Cn1nc(C(=O)NC2COCC2C(=O)O)ccc1=O",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"COc1cc2ncc(=O)[nH]c2cc1OC.NC(=O)O",
... | [
0.13864770531654358,
0.13742989301681519,
0.13684841990470886,
0.13673141598701477,
0.13516978919506073,
0.13391131162643433,
0.1333424150943756,
0.13329970836639404,
0.13054940104484558,
0.13024483621120453,
0.12940095365047455,
0.1271987110376358,
0.12670812010765076,
0.1263452172279358,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,477 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 475 | 1,937 | 0.090865 | COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.153672 | [
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"O=[N+]([O-])c1ccc2nc(NCCOCCO)oc2c1",
"COC(=O)C1CCN(C(=O)c2nc[nH]c2C(=O)O)C1",
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
... | [
0.1536724865436554,
0.15306270122528076,
0.14854976534843445,
0.14750544726848602,
0.14648665487766266,
0.14539766311645508,
0.1447438895702362,
0.1447162926197052,
0.14455528557300568,
0.14423128962516785,
0.14414668083190918,
0.14352786540985107,
0.1433282494544983,
0.14320841431617737,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,478 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 876 | 1,937 | 0.046962 | CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.1388 | [
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"Cc1cc(OCC(=O)N2CC(=O)NC(=O)C2C)no1",
"C... | [
0.1387997567653656,
0.1328520029783249,
0.13283756375312805,
0.1305248737335205,
0.128682479262352,
0.12749770283699036,
0.12487243115901947,
0.12246562540531158,
0.12244328111410141,
0.12199149280786514,
0.12098401039838791,
0.12060094624757767,
0.11995956301689148,
0.11959169059991837,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,479 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 60 | null | null | 869 | 1,937 | 0.048584 | CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.139903 | [
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"CNCCOc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2",
... | [
0.13990265130996704,
0.13437947630882263,
0.13269251585006714,
0.13070765137672424,
0.13067984580993652,
0.12760740518569946,
0.12510214745998383,
0.12298180907964706,
0.1229553073644638,
0.12222032248973846,
0.12197712063789368,
0.12102817744016647,
0.12085085362195969,
0.1205555275082588... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,480 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 15 | null | null | 1,147 | 1,937 | 0.028677 | CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.127073 | [
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"C... | [
0.1270727962255478,
0.11982987821102142,
0.11723338812589645,
0.1143931970000267,
0.11332700401544571,
0.11262758821249008,
0.1103300154209137,
0.10983316600322723,
0.10928960144519806,
0.10805854201316833,
0.10613511502742767,
0.10567045211791992,
0.10488399863243103,
0.10472425818443298,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,481 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 1,145 | 1,937 | 0.028873 | CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.127113 | [
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"C... | [
0.12711329758167267,
0.12006035447120667,
0.11737167835235596,
0.11485782265663147,
0.11353461444377899,
0.11268457770347595,
0.11058875918388367,
0.11012853682041168,
0.10958962142467499,
0.10826894640922546,
0.10636432468891144,
0.10602535307407379,
0.10508625209331512,
0.104920797049999... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,482 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 1,662 | 1,937 | 0.013558 | CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21 | 0.131794 | [
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"Cc1cc(OCC(=O)N2CC(=O)NC(=O)C2C)no1",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"NCC1CC(N2C(=O)C=CC2=O)C(=O)N1CC(=O)O",
"COC(=O)C1CCN(C(=O)c2nc[nH]c2C(... | [
0.1317937821149826,
0.12965115904808044,
0.1275070756673813,
0.12715624272823334,
0.1227363646030426,
0.12156412750482559,
0.12071143090724945,
0.1197773814201355,
0.11710474640130997,
0.11688400059938431,
0.11524572223424911,
0.11405010521411896,
0.11355072259902954,
0.11352746188640594,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,483 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 1,673 | 1,937 | 0.002425 | COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1 | 0.115645 | [
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(OCC(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(C(=O)OC(C)C(=O)N2CCNC2=O)on1",
"COC(=O)C1CCN(C(=O)c2nc[nH]c2C(=O... | [
0.11564513295888901,
0.11136993765830994,
0.11055558919906616,
0.10945005714893341,
0.10940767824649811,
0.1083993911743164,
0.10125558078289032,
0.09932313859462738,
0.09842213988304138,
0.09826643019914627,
0.09825097769498825,
0.09822182357311249,
0.09805724769830704,
0.0975169539451599... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,484 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M+H]+ | null | null | 268.0928 | 60 | null | null | 1,512 | 1,937 | 0.019237 | CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21 | 0.124307 | [
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(OCC(=O)N2CC(=O)NC(=O)C2C)no1",
"CNCCOc1cc2c(cc1[N+](=O)[O-])OCC(=O)... | [
0.12430734187364578,
0.12226351350545883,
0.11727634072303772,
0.1148308739066124,
0.11463627219200134,
0.11391434818506241,
0.11384329944849014,
0.11132518947124481,
0.11074832081794739,
0.11049716174602509,
0.10933063179254532,
0.10893520712852478,
0.10574919730424881,
0.1056015416979789... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,485 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M+H]+ | null | null | 268.0928 | 15 | null | null | 1,733 | 1,937 | -0.009707 | COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1 | 0.100221 | [
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"Cc1cc(OCC(=O)N2CC(=O)NC(=O)C2C)no1",
"O=C=NCCCCC(CCN=C=O)(N=C=O)C(=O)O",
"O=C=NCCCCC(N=C=O)C(=O)OCCN=C=O",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
... | [
0.10022101551294327,
0.0966600775718689,
0.09540045261383057,
0.09374186396598816,
0.0931394174695015,
0.0920046791434288,
0.08926767110824585,
0.0887264758348465,
0.08701571077108383,
0.08686415106058121,
0.08642750978469849,
0.08545342087745667,
0.08481888473033905,
0.08353230357170105,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,486 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 1,659 | 1,937 | 0.000387 | COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1 | 0.111236 | [
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"Cc1cc(OCC(=O)N2CC(=O)NC(=O)C2C)no1",
"O=C=NCCCCC(CCN=C=O)(N=C=O)C(=O)O",
"O=C=NCCCCC(N=C=O)C(=O)OCCN=C=O",
... | [
0.11123638600111008,
0.10563766956329346,
0.1052388995885849,
0.10493385791778564,
0.10377316921949387,
0.10345534980297089,
0.10067897289991379,
0.0994567945599556,
0.09625555574893951,
0.0957416445016861,
0.09546403586864471,
0.09453628957271576,
0.09375950694084167,
0.09330165386199951,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,487 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M+H]+ | null | null | 268.0928 | 60 | null | null | 1,516 | 1,937 | 0.019209 | CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21 | 0.12454 | [
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(OCC(=O)N2CC(=O)NC(=O)C2C)no1",
"CNCCOc1cc2c(cc1[N+](=O)[O-])OCC(=O)... | [
0.12453974038362503,
0.1224670261144638,
0.11740770936012268,
0.11505260318517685,
0.11485925316810608,
0.11410968005657196,
0.11404617130756378,
0.11152879893779755,
0.11093586683273315,
0.11068127304315567,
0.10931557416915894,
0.10899300873279572,
0.10578285157680511,
0.1057415753602981... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,488 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M+H]+ | null | null | 268.0928 | 15 | null | null | 1,732 | 1,937 | -0.009821 | COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1 | 0.09994 | [
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"Cc1cc(OCC(=O)N2CC(=O)NC(=O)C2C)no1",
"O=C=NCCCCC(CCN=C=O)(N=C=O)C(=O)O",
"O=C=NCCCCC(N=C=O)C(=O)OCCN=C=O",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
... | [
0.0999399721622467,
0.09629637002944946,
0.09512928873300552,
0.09342394024133682,
0.09286528825759888,
0.09180070459842682,
0.08913033455610275,
0.08847163617610931,
0.0867467150092125,
0.08660680055618286,
0.0860215276479721,
0.08505094051361084,
0.08440809696912766,
0.08329454064369202,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,489 | test | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 1,659 | 1,937 | 0.000122 | COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1 | 0.110896 | [
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"Cc1cc(OCC(=O)N2CC(=O)NC(=O)C2C)no1",
"O=C=NCCCCC(CCN=C=O)(N=C=O)C(=O)O",
"O=C=NCCCCC(N=C=O)C(=O)OCCN=C=O",
... | [
0.11089576780796051,
0.10524280369281769,
0.10490944981575012,
0.10465029627084732,
0.10344962030649185,
0.10316908359527588,
0.10033491253852844,
0.09913953393697739,
0.09607293456792831,
0.095476895570755,
0.09504422545433044,
0.0942404568195343,
0.09335405379533768,
0.09290316700935364,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,490 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 513 | 1,937 | 0.087175 | COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.153692 | [
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"O=[N+]([O-])c1ccc2nc(NCCOCCO)oc2c1",
"Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"COC(=O)C1CCN(C(=O)c2nc[nH]c2C(=O)O)C1",
... | [
0.1536918729543686,
0.1532299965620041,
0.14629673957824707,
0.1454641968011856,
0.14542464911937714,
0.14409060776233673,
0.14327403903007507,
0.14327305555343628,
0.14326506853103638,
0.14216575026512146,
0.14175355434417725,
0.14157745242118835,
0.1405874788761139,
0.14039431512355804,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,491 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 899 | 1,937 | 0.045164 | CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.138426 | [
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"CNCCOc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2",
... | [
0.138426274061203,
0.13191142678260803,
0.1312473714351654,
0.12949343025684357,
0.12796838581562042,
0.12554843723773956,
0.12340648472309113,
0.12116634845733643,
0.12115371227264404,
0.12104523181915283,
0.12059663236141205,
0.11953587830066681,
0.11826108396053314,
0.11798745393753052,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,492 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 60 | null | null | 890 | 1,937 | 0.047852 | CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.139922 | [
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"O=C(Nc1ccc[nH]c1=O)OOC(=O)N1CCCC1",
"CN... | [
0.13992227613925934,
0.1341772824525833,
0.13192449510097504,
0.13069090247154236,
0.1301383674144745,
0.1267317831516266,
0.12429128587245941,
0.12348434329032898,
0.1228417158126831,
0.12139177322387695,
0.12110119313001633,
0.12075793743133545,
0.12024985253810883,
0.11962652206420898,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,493 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 15 | null | null | 1,167 | 1,937 | 0.027456 | CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.126544 | [
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"C... | [
0.1265442967414856,
0.11876891553401947,
0.11636027693748474,
0.113551065325737,
0.11206087470054626,
0.1118355244398117,
0.10946325957775116,
0.10885460674762726,
0.10844509303569794,
0.10730552673339844,
0.10535132884979248,
0.10481598228216171,
0.10401248186826706,
0.10333594679832458,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,494 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 1,166 | 1,937 | 0.027437 | CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.126635 | [
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"C... | [
0.12663541734218597,
0.11879310011863708,
0.11646517366170883,
0.11371006816625595,
0.11206600815057755,
0.11191414296627045,
0.10945480316877365,
0.10888192057609558,
0.10846065729856491,
0.10752688348293304,
0.1053323820233345,
0.10501749813556671,
0.10404056310653687,
0.1033230647444725... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,495 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 480 | 1,937 | 0.089938 | COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.153182 | [
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"Cn1nc(C(=O)N2CCOCC2C(=O)O)ccc1=O",
"Cc1nc(C2CC2)[nH]c(=O)c1C(=O)NOCC(=O)O",
"O=[N+]([O-])c1ccc2nc(NCCOCCO)oc2c1",
"COC(=O)C1CCN(C(=O)c2nc[nH]c2C(=O)O)C1",
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
... | [
0.15318213403224945,
0.15254010260105133,
0.14796531200408936,
0.14700156450271606,
0.14597457647323608,
0.14482122659683228,
0.14443621039390564,
0.14418375492095947,
0.14378327131271362,
0.14357051253318787,
0.14346474409103394,
0.14279401302337646,
0.14269724488258362,
0.142648369073867... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,496 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 887 | 1,937 | 0.04575 | CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.138246 | [
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"C... | [
0.13824565708637238,
0.13200241327285767,
0.13194167613983154,
0.1297430396080017,
0.12777964770793915,
0.12647494673728943,
0.12401698529720306,
0.12178918719291687,
0.12178343534469604,
0.12109391391277313,
0.1200232282280922,
0.11988280713558197,
0.11886076629161835,
0.11847186833620071... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,497 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 60 | null | null | 882 | 1,937 | 0.047235 | CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.139291 | [
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"CNCCOc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2",
... | [
0.13929054141044617,
0.13338351249694824,
0.13199368119239807,
0.12993597984313965,
0.1296268254518509,
0.1267196238040924,
0.12426574528217316,
0.1220674216747284,
0.12190716713666916,
0.12159617245197296,
0.12142355740070343,
0.12008659541606903,
0.11994672566652298,
0.11950670182704926,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,498 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 15 | null | null | 1,166 | 1,937 | 0.027804 | CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.126495 | [
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"C... | [
0.1264951378107071,
0.11900579929351807,
0.11645852774381638,
0.11333036422729492,
0.11247994005680084,
0.11191286891698837,
0.10951680690050125,
0.10891518741846085,
0.10842418670654297,
0.10739992558956146,
0.1052684485912323,
0.10471059381961823,
0.10411425679922104,
0.10391885042190552... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,499 | test | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O | [M+H]+ | null | null | 268.0928 | 20 | null | null | 1,162 | 1,937 | 0.027964 | CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2 | 0.126771 | [
"CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)C1CN(C(=O)c2ccc(=O)[nH]n2)CCO1",
"COCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2",
"CC(=O)OCCOCn1cnc2c(=O)oc(C)nc21",
"COC(=O)C1CN(C(=O)c2c[nH]c(=O)cn2)CCO1",
"COC(=O)NNC(=O)NCc1ccc2c(c1)OCO2",
"COCc1cc(C(=O)N2CC(=O)NC(=O)C2C)no1",
"Cc1cc(C(=O)N2CCNC(=O)C2CC(=O)O)on1",
"C... | [
0.12677142024040222,
0.11929038912057877,
0.11677838861942291,
0.11406396329402924,
0.11267028748989105,
0.1121680960059166,
0.10988026112318039,
0.10933095216751099,
0.10886550694704056,
0.1077803373336792,
0.10568604618310928,
0.10532715916633606,
0.10442488640546799,
0.10402507334947586... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,500 | test | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | [M-H]- | null | null | 326.02095 | 20 | null | null | 8 | 21 | 0.042523 | C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S | 0.073309 | [
"C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S",
"C1CCN(C1)C2=NN=C(S2)SCC(=O)NC3=NC=CS3",
"C1CSCCN1C2=NC3=C(S2)C(=NC=N3)SCC(=O)N",
"CC1=CC(=C(C(=N1)C)C(=NO)N)SC2=NN=C(S2)SC",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NN=CS3",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NC=NS3",
"CC(=O)NCC1=NC(=CS1)C2=CSC(=N2)N=C(N)SC",
"CSc1nnc(NC(=O)CSc2nc... | [
0.07330916821956635,
0.06148342043161392,
0.05476038157939911,
0.05178698152303696,
0.05064315348863602,
0.047510769218206406,
0.04377536475658417,
0.04252298176288605,
0.04031943902373314,
0.039606645703315735,
0.03719601407647133,
0.03676310181617737,
0.036379385739564896,
0.035331789404... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,501 | test | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | [M-H]- | null | null | 326.02095 | 20 | null | null | 6 | 21 | 0.029601 | C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S | 0.055561 | [
"C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S",
"C1CCN(C1)C2=NN=C(S2)SCC(=O)NC3=NC=CS3",
"C1CSCCN1C2=NC3=C(S2)C(=NC=N3)SCC(=O)N",
"CC1=CC(=C(C(=N1)C)C(=NO)N)SC2=NN=C(S2)SC",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NN=CS3",
"CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1",
"C1CCC2=C(C1)N=C(S2)NC(=O)CSC3=NN=C(S3)N",
"COCCNCC1=C(N=C2N1C=... | [
0.05556146800518036,
0.04784229397773743,
0.03895813971757889,
0.03250279277563095,
0.030708767473697662,
0.029601387679576874,
0.0284921582788229,
0.027740728110074997,
0.027126258239150047,
0.025241894647479057,
0.02373000979423523,
0.021832719445228577,
0.021796513348817825,
0.019320225... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,502 | test | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | [M-H]- | null | null | 326.02095 | 60 | null | null | 7 | 21 | 0.019237 | C1CCN(C1)C2=NN=C(S2)SCC(=O)NC3=NC=CS3 | 0.038058 | [
"C1CCN(C1)C2=NN=C(S2)SCC(=O)NC3=NC=CS3",
"C1=CC=NC(=C1)SCCNC(=O)CSC2=NN=C(S2)N",
"C1CCC2=C(C1)N=C(S2)NC(=O)CSC3=NN=C(S3)N",
"CC1=CSC(=N1)NC(=O)CSC2=NN=C(S2)NC3CC3",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NC=NS3",
"CCSC1=NN=C(N1NC(=S)NC(=O)C2=CC=CS2)C",
"CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1",
"COCCNCC1=C(N=C2N1C=CS2... | [
0.038058482110500336,
0.032405752688646317,
0.025245387107133865,
0.02046182192862034,
0.01971115544438362,
0.019459446892142296,
0.019236668944358826,
0.01778465136885643,
0.01706060767173767,
0.016289759427309036,
0.013015512377023697,
0.01166166178882122,
0.011372803710401058,
0.0101260... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,503 | test | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | [M-H]- | null | null | 326.02095 | 30 | null | null | 5 | 21 | 0.025966 | C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S | 0.043827 | [
"C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S",
"C1CCN(C1)C2=NN=C(S2)SCC(=O)NC3=NC=CS3",
"CC1=CC(=C(C(=N1)C)C(=NO)N)SC2=NN=C(S2)SC",
"C1CSCCN1C2=NC3=C(S2)C(=NC=N3)SCC(=O)N",
"CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1",
"CSC1=NSC(=N1)SCC(=O)N(CCC#N)CCC#N",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NN=CS3",
"CC1=CC(=NC(=N1)NC(=O)CSC2... | [
0.043827421963214874,
0.0372464619576931,
0.026042040437459946,
0.026012122631072998,
0.025965986773371696,
0.023200849071145058,
0.022065438330173492,
0.02194334752857685,
0.019413942471146584,
0.01938682235777378,
0.019042277708649635,
0.01896696723997593,
0.016642127186059952,
0.0127144... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,504 | test | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | [M-H]- | null | null | 326.02095 | 20 | null | null | 6 | 21 | 0.032081 | C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S | 0.064909 | [
"C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S",
"C1CSCCN1C2=NC3=C(S2)C(=NC=N3)SCC(=O)N",
"CC1=CC(=C(C(=N1)C)C(=NO)N)SC2=NN=C(S2)SC",
"C1CCN(C1)C2=NN=C(S2)SCC(=O)NC3=NC=CS3",
"CSC1=NSC(=N1)SCC(=O)N(CCC#N)CCC#N",
"CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NN=CS3",
"CC1=CC(=NC(=C1C(=NO)N)SC2... | [
0.06490910798311234,
0.04226289317011833,
0.04193759709596634,
0.03734736889600754,
0.035424645990133286,
0.03208097070455551,
0.028229452669620514,
0.027627015486359596,
0.025713836774230003,
0.023846883326768875,
0.022969156503677368,
0.02087637409567833,
0.02002864144742489,
0.018672980... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,505 | test | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | [M+H]+ | null | null | 328.0355 | 20 | null | null | 2 | 21 | 0.091463 | C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S | 0.09894 | [
"C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S",
"CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1",
"CSC1=NC(=CC(=O)N1)CSC2=NN=C(S2)NC3CC3",
"CC(=O)NC1=NC(=CS1)CSC2=NN=C(S2)NCC=C",
"CC1=CSC(=N1)NC(=O)CSC2=NN=C(S2)NCC=C",
"CC1=CC(=NC(=C1C(=NO)N)SC2=NN=C(S2)SC)C",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NN=CS3",
"CC1=CC(=C(C(=N1)C)C(=NO)N... | [
0.09893964976072311,
0.09146302193403244,
0.08970461040735245,
0.08964914828538895,
0.08786921203136444,
0.08101367950439453,
0.08043353259563446,
0.078614741563797,
0.07847729325294495,
0.07233425229787827,
0.07133207470178604,
0.06561644375324249,
0.06074869632720947,
0.05883052572607994... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,506 | test | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | [M+H]+ | null | null | 328.0355 | 20 | null | null | 1 | 21 | 0.081733 | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | 0.081733 | [
"CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1",
"C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S",
"CSC1=NC(=CC(=O)N1)CSC2=NN=C(S2)NC3CC3",
"CC(=O)NC1=NC(=CS1)CSC2=NN=C(S2)NCC=C",
"CC1=CC(=NC(=C1C(=NO)N)SC2=NN=C(S2)SC)C",
"CC1=CC(=C(C(=N1)C)C(=NO)N)SC2=NN=C(S2)SC",
"CC1=CSC(=N1)NC(=O)CSC2=NN=C(S2)NCC=C",
"COCCNCC1=C(N=C2N1C... | [
0.08173282444477081,
0.08137114346027374,
0.0689532607793808,
0.06687011569738388,
0.06670509278774261,
0.06432569026947021,
0.06170196831226349,
0.06103038042783737,
0.05840739235281944,
0.05701708421111107,
0.05148519575595856,
0.04578137770295143,
0.0454675629734993,
0.04364786297082901... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,507 | test | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | [M+H]+ | null | null | 328.0355 | 60 | null | null | 1 | 21 | 0.076479 | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | 0.076479 | [
"CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1",
"CC(=O)NC1=NC(=CS1)CSC2=NN=C(S2)NCC=C",
"CC1=CSC(=N1)NC(=O)CSC2=NN=C(S2)NCC=C",
"CSC1=NC(=CC(=O)N1)CSC2=NN=C(S2)NC3CC3",
"C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NN=CS3",
"CC1=CC(=NC(=C1C(=NO)N)SC2=NN=C(S2)SC)C",
"COCCNCC1=C(N=C2N1C=CS2)SC... | [
0.07647936791181564,
0.075136698782444,
0.07389845699071884,
0.07350534945726395,
0.06849057972431183,
0.058992646634578705,
0.05879715085029602,
0.05863524228334427,
0.05856814607977867,
0.05721548944711685,
0.05646621808409691,
0.05342073738574982,
0.047645412385463715,
0.045688118785619... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,508 | test | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | [M+H]+ | null | null | 328.0355 | 15 | null | null | 1 | 21 | 0.073106 | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | 0.073106 | [
"CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1",
"C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S",
"CC1=CC(=NC(=C1C(=NO)N)SC2=NN=C(S2)SC)C",
"CC1=CC(=C(C(=N1)C)C(=NO)N)SC2=NN=C(S2)SC",
"CSC1=NC(=CC(=O)N1)CSC2=NN=C(S2)NC3CC3",
"CC(=O)NC1=NC(=CS1)CSC2=NN=C(S2)NCC=C",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NN=CS3",
"COCCNCC1=C(N=C2N1C=CS... | [
0.07310615479946136,
0.06772752106189728,
0.057132259011268616,
0.056293144822120667,
0.0518920011818409,
0.04921919107437134,
0.047123104333877563,
0.043610844761133194,
0.043218061327934265,
0.041633524000644684,
0.03910985216498375,
0.03546464443206787,
0.03253883495926857,
0.0302168354... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,509 | test | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | [M+H]+ | null | null | 328.0355 | 20 | null | null | 1 | 21 | 0.072548 | CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 | 0.072548 | [
"CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1",
"C1COCCN1C2=CC=C(S2)C=NN3C(=S)NNC3=S",
"CC1=CC(=NC(=C1C(=NO)N)SC2=NN=C(S2)SC)C",
"CC1=CC(=C(C(=N1)C)C(=NO)N)SC2=NN=C(S2)SC",
"CSC1=NC(=CC(=O)N1)CSC2=NN=C(S2)NC3CC3",
"CC(=O)NC1=NC(=CS1)CSC2=NN=C(S2)NCC=C",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NN=CS3",
"C1CCN(C1)C2=NN=C(S2)S... | [
0.07254811376333237,
0.06847627460956573,
0.05656108260154724,
0.05579068511724472,
0.051752232015132904,
0.04889412596821785,
0.04685955494642258,
0.04356919601559639,
0.04334701597690582,
0.04134046286344528,
0.03835605829954147,
0.03530813753604889,
0.03186781331896782,
0.02984845638275... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,510 | test | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | [M+H]+ | null | null | 296.05053 | 20 | null | null | 1 | 956 | 0.103823 | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | 0.103823 | [
"Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1",
"CCN1C=C(C(=N1)C#N)CC(=CNC)C(=N)Br",
"C1=C(C=NC=C1Br)CNCCCC2=NC=NN2",
"C1=CC(=NC=C1Br)CNCCCC2=NC=NN2",
"CCN1C(=C(C(=N1)C)Br)CN(CC#N)CC#N",
"CCCNCC1=NC=NN1C2=NC=C(C=C2)Br",
"C1=CC(=NC(=C1)Br)CNCCCC2=NC=NN2",
"CC1=CC(=CN=C1NCCCN2C=CN=N2)Br",
"CCCNCC1=C(N=CC(=C1)Br)N2... | [
0.10382290929555893,
0.08459126949310303,
0.08444331586360931,
0.0793721079826355,
0.07514787465333939,
0.07471966743469238,
0.07453188300132751,
0.073226198554039,
0.0729813203215599,
0.07227857410907745,
0.07130282372236252,
0.0711459368467331,
0.06811303645372391,
0.06774450093507767,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,511 | test | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | [M+H]+ | null | null | 296.05053 | 20 | null | null | 1 | 956 | 0.108579 | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | 0.108579 | [
"Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1",
"C1=C(C=NC=C1Br)CNCCCC2=NC=NN2",
"C1=CC(=NC=C1Br)CNCCCC2=NC=NN2",
"C1=CC(=NC(=C1)Br)CNCCCC2=NC=NN2",
"CNC(=NC)NCC1=CN2C=C(C=CC2=N1)Br",
"CCN1C=C(C(=N1)C#N)CC(=CNC)C(=N)Br",
"CC1CNCCN1C2=NN3C(=NC=C3Br)C=C2",
"CCCNCC1=NC=NN1C2=NC=C(C=C2)Br",
"C1CNCCC1C2=NC3=C(C=NN3C(... | [
0.10857932269573212,
0.08297961205244064,
0.07933077961206436,
0.07702769339084625,
0.07486457377672195,
0.07485628873109818,
0.07423365116119385,
0.07381466031074524,
0.07336264103651047,
0.07276682555675507,
0.07234836369752884,
0.07146138697862625,
0.07135782390832901,
0.070476539433002... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,512 | test | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | [M+H]+ | null | null | 296.05053 | 60 | null | null | 4 | 956 | 0.117823 | C1=C(C=NC=C1Br)CNCCCC2=NC=NN2 | 0.125091 | [
"C1=C(C=NC=C1Br)CNCCCC2=NC=NN2",
"C1=CC(=NC=C1Br)CNCCCC2=NC=NN2",
"C1=CC(=NC(=C1)Br)CNCCCC2=NC=NN2",
"Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1",
"CCCNCC1=C(N=CC(=C1)Br)N2C=NC=N2",
"C1CN(CC1CCBr)C2=NC=CN3C2=NN=C3",
"CCCNCC1=NC=NN1C2=NC=C(C=C2)Br",
"CC1=CC(=CN=C1NCCCN2C=CN=N2)Br",
"CCN1C=C(C(=N1)C#N)CC(=CNC)C(... | [
0.12509071826934814,
0.1217961385846138,
0.12008483707904816,
0.11782287061214447,
0.11281078308820724,
0.11145659536123276,
0.10997629910707474,
0.10983102023601532,
0.10950569808483124,
0.10866160690784454,
0.10665247589349747,
0.10658443719148636,
0.10636168718338013,
0.1056353077292442... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,513 | test | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | [M+H]+ | null | null | 296.05053 | 20 | null | null | 1 | 956 | 0.054865 | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | 0.054865 | [
"Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1",
"C1CNCCC1C2=NC(=C3N2C=CN=C3N)Br",
"C1CNCCC1C2=NC3=C(C=NN3C(=C2)N)Br",
"CN1CCN(CC1)C2=NC=C(C3=C2NC=N3)Br",
"C1CNCCC1C2=CC(=C3N2N=CN=C3N)Br",
"CN1CCNCC1C2=NN3C=C(C=CC3=N2)Br",
"CC1CNCCN1C2=NN3C(=NC=C3Br)C=C2",
"C1CN(CCC1N)C2=NN3C=C(C=CC3=N2)Br",
"C1CNCCC1NC2=NN3C=CC=... | [
0.054865382611751556,
0.02537943422794342,
0.025173095986247063,
0.0247937124222517,
0.0231870636343956,
0.02208104357123375,
0.020966585725545883,
0.020960256457328796,
0.01984478533267975,
0.019760888069868088,
0.018751420080661774,
0.018696146085858345,
0.01693408191204071,
0.0168334264... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,514 | test | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | [M+H]+ | null | null | 296.05053 | 45 | null | null | 1 | 956 | 0.128601 | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | 0.128601 | [
"Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1",
"C1=CC(=NC(=C1)Br)CNCCCC2=NC=NN2",
"C1=C(C=NC=C1Br)CNCCCC2=NC=NN2",
"C1=CC(=NC=C1Br)CNCCCC2=NC=NN2",
"CCCNCC1=C(N=CC(=C1)Br)N2C=NC=N2",
"CCCNCC1=CN=NN1C2=CC(=CN=C2)Br",
"CC1=CC(=CN=C1NCCCN2C=CN=N2)Br",
"C=CCNC1=NN2C(=NC(=C2Br)CCN)C=C1",
"CC1=C(C(=NC(=N1)C)NCCC2=CC=... | [
0.12860141694545746,
0.12806545197963715,
0.1273709088563919,
0.12672020494937897,
0.11917819082736969,
0.11914577335119247,
0.1183844804763794,
0.11679854989051819,
0.1163661926984787,
0.11617919057607651,
0.11462359130382538,
0.11346845328807831,
0.11256180703639984,
0.11135511100292206,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,515 | test | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | [M+H]+ | null | null | 296.05053 | 60 | null | null | 4 | 956 | 0.118395 | C1=C(C=NC=C1Br)CNCCCC2=NC=NN2 | 0.124841 | [
"C1=C(C=NC=C1Br)CNCCCC2=NC=NN2",
"C1=CC(=NC=C1Br)CNCCCC2=NC=NN2",
"C1=CC(=NC(=C1)Br)CNCCCC2=NC=NN2",
"Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1",
"CCCNCC1=C(N=CC(=C1)Br)N2C=NC=N2",
"C1CN(CC1CCBr)C2=NC=CN3C2=NN=C3",
"CC1=CC(=CN=C1NCCCN2C=CN=N2)Br",
"CCCNCC1=NC=NN1C2=NC=C(C=C2)Br",
"CCCNCC1=CN=NN1C2=CC(=CN=C2)B... | [
0.1248413547873497,
0.12164177000522614,
0.12006226181983948,
0.11839547753334045,
0.11271695047616959,
0.11152532696723938,
0.1098024994134903,
0.10977405309677124,
0.10882266610860825,
0.10869291424751282,
0.10649736225605011,
0.10626111179590225,
0.10578596591949463,
0.10545091331005096... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,516 | test | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | [M+H]+ | null | null | 296.05053 | 20 | null | null | 1 | 956 | 0.054995 | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | 0.054995 | [
"Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1",
"C1CNCCC1C2=NC(=C3N2C=CN=C3N)Br",
"C1CNCCC1C2=NC3=C(C=NN3C(=C2)N)Br",
"CN1CCN(CC1)C2=NC=C(C3=C2NC=N3)Br",
"C1CNCCC1C2=CC(=C3N2N=CN=C3N)Br",
"CN1CCNCC1C2=NN3C=C(C=CC3=N2)Br",
"CC1CNCCN1C2=NN3C(=NC=C3Br)C=C2",
"C1CN(CCC1N)C2=NN3C=C(C=CC3=N2)Br",
"C1CN(CCC1N)C2=NN3C=C... | [
0.05499547719955444,
0.025515589863061905,
0.025033842772245407,
0.024927081540226936,
0.02338903769850731,
0.022083189338445663,
0.021097885444760323,
0.021094199270009995,
0.01990838721394539,
0.019827470183372498,
0.018718907609581947,
0.017885109409689903,
0.0169519055634737,
0.0168674... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,517 | test | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | [M+H]+ | null | null | 296.05053 | 45 | null | null | 1 | 956 | 0.129054 | Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 | 0.129054 | [
"Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1",
"C1=CC(=NC(=C1)Br)CNCCCC2=NC=NN2",
"C1=C(C=NC=C1Br)CNCCCC2=NC=NN2",
"C1=CC(=NC=C1Br)CNCCCC2=NC=NN2",
"CCCNCC1=CN=NN1C2=CC(=CN=C2)Br",
"CCCNCC1=C(N=CC(=C1)Br)N2C=NC=N2",
"CC1=CC(=CN=C1NCCCN2C=CN=N2)Br",
"C=CCNC1=NN2C(=NC(=C2Br)CCN)C=C1",
"CC1=C(C(=NC(=N1)C)NCCC2=CC=... | [
0.1290544867515564,
0.12799054384231567,
0.12709498405456543,
0.12652942538261414,
0.1192370057106018,
0.11904140561819077,
0.11831034719944,
0.11680788546800613,
0.11623434722423553,
0.11600042879581451,
0.11462051421403885,
0.11331373453140259,
0.11265597492456436,
0.11121367663145065,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,518 | test | Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br | [M+H]+ | null | null | 312.04545 | 20 | null | null | 14 | 700 | 0.091966 | C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br | 0.103752 | [
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"CCN1C(=O)CCN(C2=C1N=CC(=C2)Br)C=NN",
"CC(C)NC(=O)CNC1=NN2C=CC=C(C2=N1)Br",
"CCCNC(=O)CNC1=NN2C=CC=C(C2=N1)Br",
"CC(C)NC(=O)CNC1=NN2C=C(C=CC2=N1)Br",
"C=CCON.C1=CC=C2C(=C1)C(=C(N=N2)Br)NN",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CCCNC(=O)CNC1=NN2C=C(C=CC2=N1)Br",
... | [
0.10375186800956726,
0.09970951080322266,
0.09890764951705933,
0.09853343665599823,
0.09674911946058273,
0.09658324718475342,
0.09500929713249207,
0.0945228710770607,
0.09355754405260086,
0.09349700063467026,
0.09313181042671204,
0.09311921894550323,
0.09230753779411316,
0.0919663086533546... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,519 | test | Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br | [M+H]+ | null | null | 312.04545 | 20 | null | null | 20 | 700 | 0.092924 | COC1=NC(=NC=C1Br)N2CCN(CC2)CC#N | 0.108464 | [
"COC1=NC(=NC=C1Br)N2CCN(CC2)CC#N",
"C1CN(CC1CCBr)C2=NN3C(=NNC3=O)C=C2",
"C1COCCN1C2=NC(=CN=C2NCCC#N)Br",
"CCNCC1=NN=NN1C2=CC(=C(C=C2)OC)Br",
"C1CC(C1)N(CCBr)C2=NN3C(=NNC3=O)C=C2",
"COCCCN1C(=NN=N1)C2=CC(=C(C=C2)Br)N",
"CCNCC1=NN=NN1C2=CC(=C(C=C2)Br)OC",
"C1CN(CCC1CBr)C2=NN3C(=NNC3=O)C=C2",
"C=CCON.C... | [
0.10846424847841263,
0.10765890777111053,
0.10622584819793701,
0.10325853526592255,
0.09914874285459518,
0.09874331206083298,
0.09869711846113205,
0.09824860841035843,
0.0981844961643219,
0.09691660106182098,
0.09654177725315094,
0.09583380818367004,
0.09509755671024323,
0.0946240648627281... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,520 | test | Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br | [M+H]+ | null | null | 312.04545 | 60 | null | null | 53 | 700 | 0.088703 | COC1=NC(=NC=C1Br)N2CCN(CC2)CC#N | 0.109251 | [
"COC1=NC(=NC=C1Br)N2CCN(CC2)CC#N",
"CCNCC1=NN=NN1C2=CC(=C(C=C2)OC)Br",
"C1CN(CC1CCBr)C2=NN3C(=NNC3=O)C=C2",
"CCNCC1=NN=NN1C2=CC(=C(C=C2)Br)OC",
"CCNCC1=NN=NN1C2=CC(=CC(=C2)Br)OC",
"C1COCCN1C2=NC(=CN=C2NCCC#N)Br",
"COCCCN1C(=NN=N1)C2=CC(=C(C=C2)Br)N",
"CCOCCN1C(=NN=N1)C2=CC(=C(C=C2)Br)N",
"C1CC(C1)N(... | [
0.10925062745809555,
0.10885054618120193,
0.10745768994092941,
0.10530682653188705,
0.10367351025342941,
0.1032581552863121,
0.1032375693321228,
0.10176217555999756,
0.10010392218828201,
0.09960285574197769,
0.09951245784759521,
0.09897014498710632,
0.09862376749515533,
0.0983755961060524,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,521 | test | Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br | [M+H]+ | null | null | 312.04545 | 30 | null | null | 124 | 700 | 0.077489 | C1CN(CC1CCBr)C2=NN3C(=NNC3=O)C=C2 | 0.104305 | [
"C1CN(CC1CCBr)C2=NN3C(=NNC3=O)C=C2",
"CCNCC1=NN=NN1C2=CC(=C(C=C2)OC)Br",
"CCNCC1=NN=NN1C2=CC(=CC(=C2)Br)OC",
"CCNCC1=NN=NN1C2=CC(=C(C=C2)Br)OC",
"COC1=NC(=NC=C1Br)N2CCN(CC2)CC#N",
"C1CN(CCC1CBr)C2=NN3C(=NNC3=O)C=C2",
"C1CC(C1)N(CCBr)C2=NN3C(=NNC3=O)C=C2",
"COCCCN1C(=NN=N1)C2=CC(=C(C=C2)Br)N",
"CCOCC... | [
0.10430459678173065,
0.10315018147230148,
0.10072796046733856,
0.10070796310901642,
0.09984878450632095,
0.09774757921695709,
0.09747850894927979,
0.09620849788188934,
0.09531884640455246,
0.09501639008522034,
0.09499767422676086,
0.09443699568510056,
0.09443622082471848,
0.094054535031318... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,522 | test | Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br | [M+H]+ | null | null | 312.04545 | 20 | null | null | 11 | 700 | 0.084014 | C1CN(CC1CCBr)C2=NN3C(=NNC3=O)C=C2 | 0.098472 | [
"C1CN(CC1CCBr)C2=NN3C(=NNC3=O)C=C2",
"COC1=NC(=NC=C1Br)N2CCN(CC2)CC#N",
"C1CN(CCC1CBr)C2=NN3C(=NNC3=O)C=C2",
"CC1COC(CN1C2=NC=CN3C2=NN=C3)CBr",
"COCCNCC1=NN=NN1C2=CC=CC=C2Br",
"C1CC(C1)N(CCBr)C2=NN3C(=NNC3=O)C=C2",
"C1COCCN1C2=NC(=CN=C2NCCC#N)Br",
"C1CC(CN(C1)C2=NN3C(=NNC3=O)C=C2)CBr",
"CCNCC1=NN=NN... | [
0.09847196936607361,
0.09411604702472687,
0.08972050249576569,
0.08812703937292099,
0.08770042657852173,
0.08691839873790741,
0.08641722798347473,
0.08541594445705414,
0.08498910069465637,
0.08411137759685516,
0.08401351422071457,
0.08102670311927795,
0.08064982295036316,
0.080223552882671... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,523 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 20 | null | null | 1 | 700 | 0.102212 | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | 0.102212 | [
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"C1CN(CC1CCBr)C2=NN3C(=NNC3=O)C=C2",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CC(C)C(=O)NC1=C2C(=NC=N1)N(C=N2)CCBr",
"C... | [
0.10221238434314728,
0.08674129843711853,
0.08650508522987366,
0.08539895713329315,
0.08494392782449722,
0.08423329889774323,
0.08381054550409317,
0.08103126287460327,
0.08076681196689606,
0.07999090850353241,
0.07955849170684814,
0.0788314938545227,
0.07784975320100784,
0.0777650624513626... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,524 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 20 | null | null | 1 | 700 | 0.081397 | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | 0.081397 | [
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CN=C2)Br",
"... | [
0.08139745891094208,
0.07801216840744019,
0.07527214288711548,
0.07387174665927887,
0.07335074990987778,
0.07287855446338654,
0.07183020561933517,
0.07125982642173767,
0.06533974409103394,
0.06488320976495743,
0.064714714884758,
0.06443878263235092,
0.06439675390720367,
0.06280141323804855... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,525 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 60 | null | null | 1 | 700 | 0.079968 | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | 0.079968 | [
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CN=C2)Br",
"... | [
0.0799683928489685,
0.07617708295583725,
0.07335571944713593,
0.0722241997718811,
0.07169554382562637,
0.07155980914831161,
0.07060132920742035,
0.07010452449321747,
0.06546209007501602,
0.06543123722076416,
0.06478056311607361,
0.06322500109672546,
0.062372736632823944,
0.0597570389509201... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,526 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 30 | null | null | 2 | 700 | 0.071356 | CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br | 0.071446 | [
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CN=C2)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"... | [
0.07144587486982346,
0.0713556706905365,
0.06770889461040497,
0.06714881956577301,
0.06531402468681335,
0.06485836952924728,
0.0643090009689331,
0.06390441954135895,
0.06053796783089638,
0.06037107855081558,
0.05841195583343506,
0.057970911264419556,
0.05731181427836418,
0.0565953031182289... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,527 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 20 | null | null | 1 | 700 | 0.071052 | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | 0.071052 | [
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CN=C2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"... | [
0.07105189561843872,
0.07011424005031586,
0.0670730471611023,
0.06663327664136887,
0.06384100019931793,
0.06320489943027496,
0.06239597871899605,
0.062012314796447754,
0.06149975210428238,
0.05767769366502762,
0.05765608698129654,
0.05728112906217575,
0.055707067251205444,
0.05566743016242... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,528 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 | [M+H]+ | null | null | 312.04545 | 20 | null | null | 187 | 700 | 0.034467 | C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br | 0.086166 | [
"C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br",
"CC(C)C(C(=O)N)N1C2=C(C=C(C=N2)Br)N=C1N",
"CC(C)NC(=O)CNC1=NN2C=CC=C(C2=N1)Br",
"CC(C)NC(=O)CN1C2=C(C=C(C=N2)Br)N=C1N",
"CC(C(=O)N(C)C)N1C2=C(C=C(C=N2)Br)N=C1N",
"CN(C)C(=O)CCN1C2=C(C=C(C=N2)Br)N=C1N",
"CC(C)NC(=O)CNC1=NN2C=C(C=CC2=N1)Br",
"CC(C(=O)N(C)C)NC1=NN2C=... | [
0.08616623282432556,
0.07483731210231781,
0.07188303768634796,
0.07142193615436554,
0.07072818279266357,
0.06858453154563904,
0.068161241710186,
0.0678025335073471,
0.06771788746118546,
0.06745800375938416,
0.06691780686378479,
0.06688512861728668,
0.06521885097026825,
0.06455463171005249,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,529 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 | [M+H]+ | null | null | 312.04545 | 20 | null | null | 148 | 700 | 0.032707 | C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br | 0.074973 | [
"C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br",
"CC(C)NC(=O)CNC1=NN2C=CC=C(C2=N1)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CC(C)NC(=O)CNC1=NN2C=C(C=CC2=N1)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"CC(C#N)N1CCN(CC1)C2=C(C(=O)NC=N2)Br... | [
0.0749734416604042,
0.0659303069114685,
0.06295429170131683,
0.06226808577775955,
0.062165889889001846,
0.061332717537879944,
0.06109461188316345,
0.06079521402716637,
0.06059744954109192,
0.0602056086063385,
0.05923821032047272,
0.058851566165685654,
0.05786263942718506,
0.057121209800243... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,530 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 | [M+H]+ | null | null | 312.04545 | 60 | null | null | 192 | 700 | 0.02529 | C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br | 0.066334 | [
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"C1=C(N2C=C(N=CC2=N1)Br)CNCCCC(=O)N",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CN=C2)Br"... | [
0.0663335993885994,
0.06550057232379913,
0.06481285393238068,
0.06395062059164047,
0.0608273483812809,
0.06072670966386795,
0.058310616761446,
0.0572185255587101,
0.05588987469673157,
0.05436696484684944,
0.052496008574962616,
0.051594968885183334,
0.05096348375082016,
0.0507633239030838,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,531 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 | [M+H]+ | null | null | 312.04545 | 30 | null | null | 173 | 700 | 0.034007 | C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br | 0.079569 | [
"C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CC(C)NC(=O)CNC1=NN2C=CC=C(C2=N1)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"C1=C(N2C=C(N=CC2=N1)Br)CNCCCC(=O)N",
"CC(C)C(C(=O)N)N1C2=C(C=C(C=N2)Br)N=C1N",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN... | [
0.07956874370574951,
0.06774668395519257,
0.06733052432537079,
0.06684365123510361,
0.06654258817434311,
0.06587531417608261,
0.06514591723680496,
0.06429886817932129,
0.06268293410539627,
0.06139566749334335,
0.06132255494594574,
0.06126660481095314,
0.061090365052223206,
0.06097890436649... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,532 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 | [M+H]+ | null | null | 312.04545 | 20 | null | null | 112 | 700 | 0.029958 | C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br | 0.064127 | [
"C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br",
"CC(C)NC(=O)CNC1=NN2C=CC=C(C2=N1)Br",
"CC(C)NC(=O)CNC1=NN2C=C(C=CC2=N1)Br",
"CC(C#N)N1CCN(CC1)C2=C(C(=O)NC=N2)Br",
"CC(C(=O)N(C)C)NC1=NN2C=C(C=CC2=N1)Br",
"C1CN(CCC1N)C2=NNC(=N2)C3=CC=C(O3)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CCN1C(=O)CCN(C2=C1N=CC(=C2)Br... | [
0.0641266256570816,
0.06188279390335083,
0.059507567435503006,
0.05848738178610802,
0.05713167414069176,
0.056793827563524246,
0.0546126663684845,
0.05403203144669533,
0.0540037639439106,
0.053997769951820374,
0.053783584386110306,
0.053133413195610046,
0.0513886958360672,
0.05103904753923... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,533 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 | [M+H]+ | null | null | 312.04545 | 30 | null | null | 167 | 700 | 0.034026 | C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br | 0.078729 | [
"C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CC(C)NC(=O)CNC1=NN2C=CC=C(C2=N1)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"C1=C(N2C=C(N=CC2=N1)Br)CNCCCC(=O)N",
"CC(C)C(C(=O)N)N1C2=C(C=C(C=N2)Br)N=C1N",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN... | [
0.07872913777828217,
0.06722751259803772,
0.06679411977529526,
0.06615787744522095,
0.06600432097911835,
0.06574205309152603,
0.06436868757009506,
0.0634760633111,
0.062222179025411606,
0.06106788292527199,
0.06091753765940666,
0.06083119288086891,
0.06056809797883034,
0.06054873391985893,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,534 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 | [M+H]+ | null | null | 312.04545 | 20 | null | null | 109 | 700 | 0.029865 | C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br | 0.06321 | [
"C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br",
"CC(C)NC(=O)CNC1=NN2C=CC=C(C2=N1)Br",
"CC(C)NC(=O)CNC1=NN2C=C(C=CC2=N1)Br",
"CC(C#N)N1CCN(CC1)C2=C(C(=O)NC=N2)Br",
"C1CN(CCC1N)C2=NNC(=N2)C3=CC=C(O3)Br",
"CC(C(=O)N(C)C)NC1=NN2C=C(C=CC2=N1)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CCN1C(=O)CCN(C2=C1N=CC(=C2)Br... | [
0.06320984661579132,
0.06137276440858841,
0.05899815261363983,
0.058314770460128784,
0.05675984174013138,
0.056667327880859375,
0.05399399623274803,
0.053554683923721313,
0.05347123369574547,
0.05319833755493164,
0.05313523858785629,
0.052988581359386444,
0.05102628096938133,
0.05076913535... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,535 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 | [M+H]+ | null | null | 312.04545 | 60 | null | null | 187 | 700 | 0.02522 | C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br | 0.065703 | [
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"C1=C(N2C=C(N=CC2=N1)Br)CNCCCC(=O)N",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CN=C2)Br"... | [
0.06570303440093994,
0.06467702984809875,
0.0641971230506897,
0.06343844532966614,
0.06037880852818489,
0.0601792074739933,
0.05810655653476715,
0.056621816009283066,
0.05531658977270126,
0.053762178868055344,
0.05226118862628937,
0.05092333257198334,
0.05043082684278488,
0.050217550247907... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,536 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 20 | null | null | 1 | 700 | 0.104708 | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | 0.104708 | [
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"C1CN(CC1CCBr)C2=NN3C(=NNC3=O)C=C2",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CC(C)C(=O)NC1=C2C(=NC=N1)N(C=N2)CCBr",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"C... | [
0.10470765829086304,
0.08887280523777008,
0.0848032534122467,
0.08350105583667755,
0.08301299065351486,
0.0819738358259201,
0.0819387137889862,
0.08109787106513977,
0.08105882257223129,
0.08081597834825516,
0.08043630421161652,
0.07979638129472733,
0.07843828201293945,
0.0780320093035698,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,537 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 20 | null | null | 1 | 700 | 0.076778 | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | 0.076778 | [
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CN=C2)Br",
"... | [
0.07677839696407318,
0.07184918969869614,
0.06931117922067642,
0.06908859312534332,
0.06710024923086166,
0.06627481430768967,
0.06481219083070755,
0.06455706804990768,
0.0616748072206974,
0.05959005653858185,
0.05882808566093445,
0.05868466943502426,
0.05847823619842529,
0.0574242249131202... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,538 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 30 | null | null | 2 | 700 | 0.067401 | CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br | 0.06975 | [
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CN=C2)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"... | [
0.06975004076957703,
0.06740077584981918,
0.06560210138559341,
0.06556380540132523,
0.06312329322099686,
0.06248905882239342,
0.06248006969690323,
0.06196767836809158,
0.060685284435749054,
0.058272797614336014,
0.056808385998010635,
0.05649904906749725,
0.05589345470070839,
0.054795369505... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,539 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 60 | null | null | 1 | 700 | 0.07684 | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | 0.07684 | [
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CN=C2)Br",
"... | [
0.07683983445167542,
0.07372653484344482,
0.07063321024179459,
0.06966601312160492,
0.06924951076507568,
0.06881675124168396,
0.06752115488052368,
0.06749347597360611,
0.0633678212761879,
0.06319203227758408,
0.06316868960857391,
0.06040246784687042,
0.05983959510922432,
0.0580946728587150... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,540 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 15 | null | null | 1 | 700 | 0.073507 | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | 0.073507 | [
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"C1=CN2C=C(N=C(C2=N1)NCCCCC(=O)N)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"... | [
0.07350695878267288,
0.06328877806663513,
0.06295458972454071,
0.06044000759720802,
0.05684715136885643,
0.056799568235874176,
0.05593374744057655,
0.055736247450113297,
0.05510639399290085,
0.054548099637031555,
0.053607530891895294,
0.050838254392147064,
0.050413548946380615,
0.049402780... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,541 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 20 | null | null | 1 | 700 | 0.069903 | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | 0.069903 | [
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CN=C2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"... | [
0.06990277767181396,
0.06924840807914734,
0.06604896485805511,
0.06566959619522095,
0.06274780631065369,
0.062359295785427094,
0.06164087355136871,
0.06149260699748993,
0.05967463552951813,
0.057719383388757706,
0.05711551755666733,
0.056239575147628784,
0.0548253133893013,
0.0546766668558... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,542 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 60 | null | null | 1 | 700 | 0.076643 | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | 0.076643 | [
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CN=C2)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"... | [
0.07664349675178528,
0.07356932014226913,
0.07045647501945496,
0.06953877210617065,
0.06911935657262802,
0.06863711774349213,
0.06733319908380508,
0.06730955839157104,
0.06326310336589813,
0.06311045587062836,
0.06309378147125244,
0.06022834777832031,
0.05968492105603218,
0.058040924370288... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,543 | test | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | [M+H]+ | null | null | 312.04545 | 20 | null | null | 1 | 700 | 0.06997 | Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 | 0.06997 | [
"Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CC=N2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CC=N2)Br",
"C1=C(C=NC2=C1N=CN2CCC(=O)NCCN)Br",
"CN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Br",
"CCN1C(=O)C(=C(C=N1)NCCN2C=CN=C2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2=CC=NN2)Br",
"... | [
0.06996958702802658,
0.06915285438299179,
0.06597497314214706,
0.06558707356452942,
0.06262402981519699,
0.06231068819761276,
0.061565615236759186,
0.061495885252952576,
0.059379082173109055,
0.05763609707355499,
0.05712587758898735,
0.05611423775553703,
0.05473756790161133,
0.054563835263... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,544 | test | CN(C)C(C)(C(=O)O)c1ccc(F)cc1 | [M+H]+ | null | null | 212.10813 | 20 | null | null | 577 | 3,525 | -0.016078 | CCOC(=O)C1(CC2(C1)CC(C2)F)C#N | 0.028801 | [
"CCOC(=O)C1(CC2(C1)CC(C2)F)C#N",
"COC(=O)C1C2C3CC(C2(CN1)F)C=C3",
"C1CC2=CN(C=C2C(=O)C1)CC(CF)O",
"CC(C)(C1=C2C(=CC(=C1)CF)OCO2)N",
"CC.C1C2=C(CN1C(=O)O)C(=CC=C2)F",
"CC1=CC2=C(C=C1C(CNC)F)OCO2",
"CC1=CC2=C(C=C1C(CN)F)OCCO2",
"CC1C(C(C(N1)C2=CC=C(C=C2)F)O)O",
"C1CC(CN(C1)C2=CC=C(O2)C=O)CF",
"C1CC1... | [
0.028800614178180695,
0.028610775247216225,
0.021675508469343185,
0.021491775289177895,
0.01949889585375786,
0.018272772431373596,
0.017790870741009712,
0.017756562680006027,
0.01659861020743847,
0.01645304448902607,
0.01618899405002594,
0.016162877902388573,
0.015059202909469604,
0.014929... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,545 | test | CN(C)C(C)(C(=O)O)c1ccc(F)cc1 | [M+H]+ | null | null | 212.10813 | 20 | null | null | 391 | 3,525 | -0.022362 | CCOC(=O)C1(CC2(C1)CC(C2)F)C#N | 0.020251 | [
"CCOC(=O)C1(CC2(C1)CC(C2)F)C#N",
"COC(=O)C1C2C3CC(C2(CN1)F)C=C3",
"CC.C1C2=C(CN1C(=O)O)C(=CC=C2)F",
"CC(C)(C1=C2C(=CC(=C1)CF)OCO2)N",
"CC1=CC2=C(C=C1C(CN)F)OCCO2",
"C1CC2=CN(C=C2C(=O)C1)CC(CF)O",
"CC1=CC2=C(C=C1C(CNC)F)OCO2",
"C1CC1C(C(C2=C(C=C(C=C2)O)F)N)O",
"CC1C(C(C(N1)C2=CC=C(C=C2)F)O)O",
"CC1... | [
0.020251475274562836,
0.020020822063088417,
0.009836690500378609,
0.009307929314672947,
0.008666959591209888,
0.00858498178422451,
0.00853374321013689,
0.008455833420157433,
0.007294395938515663,
0.006755070760846138,
0.00587647408246994,
0.004986461251974106,
0.004388540051877499,
0.00333... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,546 | test | CN(C)C(C)(C(=O)O)c1ccc(F)cc1 | [M+H]+ | null | null | 212.10813 | 60 | null | null | 397 | 3,525 | -0.018569 | CCOC(=O)C1(CC2(C1)CC(C2)F)C#N | 0.028167 | [
"CCOC(=O)C1(CC2(C1)CC(C2)F)C#N",
"CNCCC1=C2C(=CC(=C1)CF)OCO2",
"C1CC2=CN(C=C2C(=O)C1)CC(CF)O",
"COC(=O)C1C2C3CC(C2(CN1)F)C=C3",
"CC(C)(C1=C2C(=CC(=C1)CF)OCO2)N",
"CC1=CC2=C(C=C1C(CNC)F)OCO2",
"C1=CC(=CC=C1C(=O)CNCCCO)F",
"CNCCC1=CC2=C(C=C1CF)OCO2",
"C1COCCN1.C1=CC(=CC=C1C=O)F",
"CC1=CC(=CO1)C(=O)N... | [
0.028167078271508217,
0.015609749592840672,
0.015202820301055908,
0.01304522342979908,
0.011632434092462063,
0.010905005969107151,
0.00803891196846962,
0.007374230772256851,
0.007099823094904423,
0.007081327028572559,
0.006543224677443504,
0.006503278389573097,
0.005978379398584366,
0.0051... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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