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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
503,747 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,656 | 5,352 | 0.021234 | N#Cc1cccc(OCCCO)c1C#N | 0.137783 | [
"N#Cc1cccc(OCCCO)c1C#N",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CCOC(OCC#N)c1ccccc1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"Cc1ccc(NC... | [
0.13778257369995117,
0.13553538918495178,
0.1352255493402481,
0.13347777724266052,
0.13262104988098145,
0.13139358162879944,
0.13072460889816284,
0.1300075352191925,
0.12985652685165405,
0.12883976101875305,
0.1273050159215927,
0.12664373219013214,
0.12594306468963623,
0.1256663054227829,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,748 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 4,259 | 5,352 | 0.027257 | N#Cc1cccc(OCCCO)c1C#N | 0.11488 | [
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"C#CCc1cc(C(N)=O)cc(C(N)=O)c1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"N#Cc1ccc(CNCc2ccco2)o1",
"N#Cc1ccc(CNCc2ccoc2)o1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CCOC(OCC#N)c1ccccc1",
"Cc1ccc(COC#... | [
0.11488042771816254,
0.1082698255777359,
0.10647173225879669,
0.10341429710388184,
0.10235227644443512,
0.10225091129541397,
0.1020117998123169,
0.10024888813495636,
0.1002335399389267,
0.09976416826248169,
0.09930720180273056,
0.09902577102184296,
0.09844262152910233,
0.09819292277097702,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,749 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,783 | 5,352 | 0.011975 | N#CNC(=O)C=C(O)Cc1ccccc1 | 0.15494 | [
"N#CNC(=O)C=C(O)Cc1ccccc1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"COc1cccc(NC=C(C#N)C=O)c1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CCOC(OCC#N)c1ccccc1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#Cc1cccc(OCCCO)c1C#N",
"Cc1cc(N)cc(C... | [
0.15494033694267273,
0.15044257044792175,
0.14892753958702087,
0.14737990498542786,
0.14720392227172852,
0.14704713225364685,
0.14568021893501282,
0.14429399371147156,
0.1433018296957016,
0.14321833848953247,
0.14253997802734375,
0.14247815310955048,
0.1423986554145813,
0.14233383536338806... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,750 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+H-H2O]+ | null | null | 185.07094 | 45 | null | null | 3,982 | 5,352 | 0.036856 | N#Cc1cccc(OCCCO)c1C#N | 0.110357 | [
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"C#CCc1cc(C(N)=O)cc(C(N)=O)c1",
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"COc1c(C(N)=O)ccc2cccnc12",
"COc1cc(C(N)=O)nc2ccccc12",
"Cc1ccc(C=C(C#N)C(N)=O)c(O)c1",
... | [
0.1103568822145462,
0.1096266508102417,
0.1095287948846817,
0.10664528608322144,
0.10531467944383621,
0.10529307276010513,
0.10313382744789124,
0.1029590368270874,
0.10276376456022263,
0.10151699185371399,
0.10151371359825134,
0.10020947456359863,
0.10002800822257996,
0.09998781979084015,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,751 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,557 | 5,352 | 0.106082 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.152253 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"CC(=O)Nn1c2cccccc-2cc1=O",
"O=C1CN2C(=O)CC2=C2C=CC=CC2N1",
"Cc1nc2ncccc2cc1CC(=O)O",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"c1ncc2ccc(OCC3CO3)cc2n1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1ccc2ncn(CC=O)c(=O)c2c1",
"CN1Cc2cc3nc(C=O)oc3cc2C1",
"COc1cccc2... | [
0.15225282311439514,
0.14996279776096344,
0.14984863996505737,
0.1493556797504425,
0.1479562520980835,
0.14761298894882202,
0.1470867395401001,
0.14689184725284576,
0.14677439630031586,
0.14608249068260193,
0.14549943804740906,
0.14454366266727448,
0.14442256093025208,
0.14379999041557312,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,752 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,530 | 5,352 | 0.101301 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.147526 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"O=C1CN2C(=O)CC2=C2C=CC=CC2N1",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"c1ccc(C2CNc3cocc3O2)nc1",
"COc1cc2cc[nH]c2cc1CN=C=O",
"CC(=O)Nn1c2cccccc-2cc1=O",
"COc1c... | [
0.1475261151790619,
0.14305853843688965,
0.14218147099018097,
0.14161621034145355,
0.14120003581047058,
0.14060474932193756,
0.14037474989891052,
0.14035974442958832,
0.14023299515247345,
0.13903769850730896,
0.1384822428226471,
0.13802479207515717,
0.13783028721809387,
0.13744689524173737... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,753 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,757 | 5,352 | 0.098664 | Oc1occc1C=NCc1ccccn1 | 0.175466 | [
"Oc1occc1C=NCc1ccccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1cccn1",
"Oc1occc1C=NCc1cccnc1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"Cn1nccc1C(=O)C=Cc1ccco1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"C=CCn1ccnc1C(=O)c1ccco1",... | [
0.17546597123146057,
0.17399150133132935,
0.17183232307434082,
0.1706976741552353,
0.16976051032543182,
0.1695643663406372,
0.16942724585533142,
0.16879233717918396,
0.16837796568870544,
0.16773000359535217,
0.16695734858512878,
0.16674202680587769,
0.16645334661006927,
0.16569146513938904... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,754 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,074 | 5,352 | 0.066256 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.1248 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"COc1cc(OC)c2cnc3ccc1n32",
"NNC(=O)c1occc1-c1ccccc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"c1ccc(C2CNc3cocc3O2)nc1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"O=c1[nH]nc(C2Cc3c... | [
0.12480023503303528,
0.11982827633619308,
0.11955709010362625,
0.11921566724777222,
0.11733861267566681,
0.11686216294765472,
0.11562785506248474,
0.11538417637348175,
0.11459838598966599,
0.1141420528292656,
0.11408655345439911,
0.1139894500374794,
0.113848015666008,
0.11317749321460724,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,755 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 45 | null | null | 1,545 | 5,352 | 0.093015 | CC(=O)Nn1ccc2ccccc2c1=O | 0.13929 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1nc2ncccc2cc1CC(=O)O",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"Cc1... | [
0.13929039239883423,
0.13802823424339294,
0.13755851984024048,
0.13574828207492828,
0.13514263927936554,
0.1339842975139618,
0.13354551792144775,
0.13319441676139832,
0.1327594816684723,
0.13259339332580566,
0.1325710266828537,
0.13225601613521576,
0.13218167424201965,
0.1321558654308319,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,756 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,855 | 5,352 | 0.096479 | Oc1occc1C=NCc1ccccn1 | 0.175137 | [
"Oc1occc1C=NCc1ccccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1cccn1",
"Oc1occc1C=NCc1cccnc1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cn1nccc1C(=O)C=Cc1ccco1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"C=CCn1ccnc1C(=O)c1ccco1",... | [
0.17513686418533325,
0.1740928739309311,
0.17113900184631348,
0.17017337679862976,
0.16849014163017273,
0.16832011938095093,
0.16807375848293304,
0.16803115606307983,
0.16798707842826843,
0.1670827716588974,
0.1668458878993988,
0.1656205952167511,
0.16542933881282806,
0.16468793153762817,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,757 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,067 | 5,352 | 0.064376 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.12294 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1ccc2ccccc2c1O",
"COc1cc(OC)c2cnc3ccc1n32",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NNC(=O)c1occc1-c1ccccc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"O=C(O)C1(c2cc... | [
0.12293988466262817,
0.1170443594455719,
0.11702506244182587,
0.11517123878002167,
0.1135401800274849,
0.113493911921978,
0.11252400279045105,
0.11219482123851776,
0.11194464564323425,
0.11187233775854111,
0.11181154102087021,
0.11170966923236847,
0.11093513667583466,
0.11072081327438354,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,758 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+Na]+ | null | null | 225.06345 | 20 | null | null | 4,251 | 5,352 | 0.062073 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.138518 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NNC(=O)c1cc2ccccc2cc1O",
"NNC(=O)c1ccc2ccccc2c1O",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"O=C(C(O)c1ccccc1)n1ccnc1",
"N#Cc1ccc(CNCc2ccco2)o1",
"O=C(NNc1ccccc1)c1ccoc1",
"O=C(NCc1ccoc1)c1ccncc1",
"O=C(NNc1ccccc1)c1ccco1",
"NNC(=O)c1ccccc1-c1cc... | [
0.138517826795578,
0.13813507556915283,
0.1355648636817932,
0.13420112431049347,
0.13392406702041626,
0.1332513689994812,
0.13252608478069305,
0.13232140243053436,
0.13226300477981567,
0.13169994950294495,
0.13065849244594574,
0.13047170639038086,
0.13030223548412323,
0.12971839308738708,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,759 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+Na]+ | null | null | 225.06345 | 20 | null | null | 4,252 | 5,352 | 0.05418 | NNC(=O)c1cc2ccccc2cc1O | 0.129574 | [
"NNC(=O)c1cc2ccccc2cc1O",
"NNC(=O)c1ccc2ccccc2c1O",
"Nc1cccc(NC(=O)c2ccco2)c1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NCOC(=O)c1cnc2ccccc2c1",
"NNC(=O)c1ccc2cccc(O)c2c1",
"NNC(=O)c1ccccc1-c1ccco1",
"NNC(=O)c1ccc2c(O)cccc2c1",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"O=C(C(O)c1ccccc1)n1ccnc1",
"Nc1ccc(NC(=O)c2... | [
0.12957414984703064,
0.12766806781291962,
0.12598127126693726,
0.125444695353508,
0.1223607063293457,
0.12212467193603516,
0.12013690918684006,
0.11990832537412643,
0.11983160674571991,
0.11944286525249481,
0.11836384236812592,
0.11768835783004761,
0.11745426058769226,
0.11743287742137909,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,760 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+Na]+ | null | null | 225.06345 | 60 | null | null | 4,204 | 5,352 | 0.085523 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.178886 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"O=C(NCc1ccco1)c1ccncc1",
"O=C(NCc1ccoc1)c1ccncc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"O=C(C(O)c1ccccc1)n1ccnc1",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"O=C(NCc1ccncc1)c1ccco1",
"O=C(NCc1ccncc1)c1ccoc1",
"Nc1ccccc1NC(=O)c1ccoc1",
"O=C(NNc1ccccc1)c1ccco1",
"O=C(NNc1ccccc1)c1cco... | [
0.1788860261440277,
0.17657826840877533,
0.17606627941131592,
0.1754283607006073,
0.1735408753156662,
0.17353546619415283,
0.17269082367420197,
0.17217141389846802,
0.1720200479030609,
0.17097604274749756,
0.17089159786701202,
0.17028751969337463,
0.1695648431777954,
0.16887608170509338,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,761 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+Na]+ | null | null | 225.06345 | 15 | null | null | 2,700 | 5,352 | 0.065956 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.125568 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"NNC(=O)c1ccccc1-c1ccco1",
"NNC(=O)c1ccc2cccc(O)c2c1",
"C=C(NC=O)c1c(O)[nH]c2ccccc12",
"NC(=O)c1cc2ccccc2c(N)c1O",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"Cc1ccccc1-c1cc(C(N)=O)on1",
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"Cc1ccccc1-c1nocc1C(N)=O",
... | [
0.12556776404380798,
0.12429270893335342,
0.11922667175531387,
0.1191306859254837,
0.11817645281553268,
0.11797153204679489,
0.11796309053897858,
0.11791770905256271,
0.11769144237041473,
0.11754387617111206,
0.11749351024627686,
0.11659663170576096,
0.11651720106601715,
0.1164758801460266... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,762 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+Na]+ | null | null | 225.06345 | 20 | null | null | 4,541 | 5,352 | 0.037106 | NNC(=O)c1cc2ccccc2cc1O | 0.125366 | [
"NNC(=O)c1cc2ccccc2cc1O",
"NNC(=O)c1ccc2ccccc2c1O",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"NCOC(=O)c1cnc2ccccc2c1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"O=C(C=C(O)c1ccc[nH]1)c1ccc[nH]1",
"... | [
0.12536586821079254,
0.12151730805635452,
0.12088991701602936,
0.11906151473522186,
0.11837099492549896,
0.11832507699728012,
0.11803719401359558,
0.1179656833410263,
0.11575885117053986,
0.11474614590406418,
0.11420725286006927,
0.11394397914409637,
0.11349481344223022,
0.1133203133940696... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,763 | test | Cc1cc(C(=O)O)c(-n2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,377 | 5,353 | 0.092429 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.146747 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"C1=NC2=C(C1)C1=C(N=CC1)C21OCCO1",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CC(=O)Nn1c2cccccc-2cc1=O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1cccc2c1Oc1nc[nH]c1C2",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"CC... | [
0.14674727618694305,
0.14109507203102112,
0.13976702094078064,
0.13859683275222778,
0.13802215456962585,
0.13726483285427094,
0.13639098405838013,
0.13623636960983276,
0.13598695397377014,
0.13589467108249664,
0.13544273376464844,
0.1351523995399475,
0.13362519443035126,
0.1335585564374923... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,764 | test | Cc1cc(C(=O)O)c(-n2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,389 | 5,353 | 0.091925 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.145353 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"C1=NC2=C(C1)C1=C(N=CC1)C21OCCO1",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"... | [
0.14535295963287354,
0.1400652527809143,
0.13676899671554565,
0.13661977648735046,
0.136581689119339,
0.13579881191253662,
0.1356823444366455,
0.13538958132266998,
0.1346089392900467,
0.13362927734851837,
0.1335992068052292,
0.13347670435905457,
0.13334977626800537,
0.13325488567352295,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,765 | test | Cc1cc(C(=O)O)c(-n2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,446 | 5,353 | 0.102182 | CNc1cc2ccccc2nc1C(=O)O | 0.156754 | [
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1nc2ccccc2nc1CC(=O)O",
"CC(=O)... | [
0.15675368905067444,
0.15536679327487946,
0.15336692333221436,
0.15331080555915833,
0.1532377302646637,
0.15270639955997467,
0.1515992283821106,
0.15158207714557648,
0.15146376192569733,
0.15099763870239258,
0.15071943402290344,
0.15027178823947906,
0.1495378017425537,
0.14924867451190948,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,766 | test | Cc1cc(C(=O)O)c(-n2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,777 | 5,353 | 0.067645 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.135377 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"NNC(=O)c1occc1-c1ccccc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"c1ccc(C2CNc3cocc3O2)nc1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"O=c1[nH]nc(C2Cc... | [
0.1353767216205597,
0.1339406818151474,
0.13145703077316284,
0.13076722621917725,
0.1301068365573883,
0.12858667969703674,
0.12851928174495697,
0.1279739886522293,
0.1265646517276764,
0.12566784024238586,
0.12539489567279816,
0.12537217140197754,
0.12397599220275879,
0.12383490055799484,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,767 | test | Cc1cc(C(=O)O)c(-n2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,045 | 5,353 | 0.072968 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.134782 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"CC(C(=O)O)c1ncc2ccccc2n1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"Cc1ccc2cnc(=O)n(C)c(=O)c2c1",
"C=C(C)... | [
0.1347816288471222,
0.12977418303489685,
0.1252264529466629,
0.12485252320766449,
0.12438315153121948,
0.12418283522129059,
0.12413136661052704,
0.12327469885349274,
0.12289879471063614,
0.12273219972848892,
0.12243837118148804,
0.12230987846851349,
0.12225732207298279,
0.12208479642868042... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,768 | test | Cc1cc(C(=O)O)c(-n2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,563 | 5,353 | 0.099075 | CNc1cc2ccccc2nc1C(=O)O | 0.156765 | [
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"Cc1nc2ccccc2nc1CC(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1cc... | [
0.1567651927471161,
0.15472233295440674,
0.15290942788124084,
0.1527375876903534,
0.15221279859542847,
0.1518714427947998,
0.15046030282974243,
0.1502901166677475,
0.15017452836036682,
0.1496967375278473,
0.1494103968143463,
0.14926764369010925,
0.1486813724040985,
0.1485394835472107,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,769 | test | Cc1cc(C(=O)O)c(-n2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,789 | 5,353 | 0.067834 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.140687 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(O)CCc1ccc2nccnc2c1",
"Cc1cc2ccccc2c(C(=O... | [
0.1406872272491455,
0.13922107219696045,
0.1368619203567505,
0.134813129901886,
0.13271702826023102,
0.13268455862998962,
0.13100752234458923,
0.13094957172870636,
0.12935861945152283,
0.1278049796819687,
0.12606628239154816,
0.12521111965179443,
0.12467990815639496,
0.12457502633333206,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,770 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 3,811 | 5,353 | 0.006298 | N#CNC(=O)C=C(O)Cc1ccccc1 | 0.139566 | [
"N#CNC(=O)C=C(O)Cc1ccccc1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#Cc1cccc(OCCCO)c1C#N",
"N#CCOC(OCC#N)c1ccccc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"C=CCN1C... | [
0.13956645131111145,
0.13364359736442566,
0.13225969672203064,
0.1310598999261856,
0.12953147292137146,
0.12851718068122864,
0.12748001515865326,
0.12734855711460114,
0.12672260403633118,
0.12666290998458862,
0.12501966953277588,
0.1247500330209732,
0.12400049716234207,
0.12347690761089325... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,771 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,162 | 5,353 | -0.016792 | N#CNC(=O)C=C(O)Cc1ccccc1 | 0.140837 | [
"N#CNC(=O)C=C(O)Cc1ccccc1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CCOC(OCC#N)c1ccccc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"C=CCN1C(=O)C(=C)C(C)=C(C#N)C1=O",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"C#CCN1C=CC(C(=O)OC)=C(C#N)C1",... | [
0.14083664119243622,
0.1321685016155243,
0.12814156711101532,
0.12801742553710938,
0.1277807056903839,
0.12525850534439087,
0.1251489371061325,
0.12459142506122589,
0.12396006286144257,
0.12393497675657272,
0.12356891483068466,
0.12312082946300507,
0.12232881784439087,
0.12192495912313461,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,772 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 1,469 | 5,353 | 0.02629 | N#Cc1cccc(OCCCO)c1C#N | 0.08218 | [
"N#Cc1cccc(OCCCO)c1C#N",
"C#CCc1cc(C(N)=O)cc(C(N)=O)c1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"COc1cc(C(N)=O)nc2ccccc12",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"COc1c(C(N)=O)ccc2cccnc12",
"Cc1ccc(C=C(C#N)C(N)=O)c(O)c1",
"C#CCc1c(C(N)=O)cccc1C(N)=O",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"COCCOc1cccc(C#N)c1C#N",
"N#CCO... | [
0.08218000084161758,
0.08111810684204102,
0.07772693783044815,
0.07727016508579254,
0.07367394864559174,
0.07345297932624817,
0.07272382080554962,
0.07223623991012573,
0.07076503336429596,
0.07026830315589905,
0.06991066783666611,
0.06975725293159485,
0.06963658332824707,
0.069496035575866... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,773 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H-H2O]+ | null | null | 185.07094 | 15 | null | null | 4,586 | 5,353 | -0.03609 | N#CNC(=O)C=C(O)Cc1ccccc1 | 0.146532 | [
"N#CNC(=O)C=C(O)Cc1ccccc1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"COc1cccc(NC=C(C#N)C=O)c1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"C=CC(=O)NC(C=O)=Cc1ccccn1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"C=CCN1C(=O)C(=C)C(C)=C(C#N)C1=O",
"CCOC=C(C#N)C(=O)c1ccccn1",
"Cn1ccc(C=CC=C(C#N)C(=O)O)c1",
... | [
0.14653202891349792,
0.14091742038726807,
0.14039811491966248,
0.13617995381355286,
0.13570073246955872,
0.13179031014442444,
0.13117849826812744,
0.12992732226848602,
0.12979012727737427,
0.12977708876132965,
0.12894266843795776,
0.12889409065246582,
0.12875477969646454,
0.127847701311111... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,774 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,189 | 5,353 | 0.01057 | N#CNC(=O)C=C(O)Cc1ccccc1 | 0.154546 | [
"N#CNC(=O)C=C(O)Cc1ccccc1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"COc1cccc(NC=C(C#N)C=O)c1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CCOC(OCC#N)c1ccccc1",
"N#CC(=CNCc1ccccc1)C(=O)O",
"N#Cc1cccc(NCC=CC(=O)O)c1",
"N#CCC(=O)NC... | [
0.15454626083374023,
0.1507910043001175,
0.1473814845085144,
0.1470758616924286,
0.14706335961818695,
0.1461065262556076,
0.1428966224193573,
0.14226561784744263,
0.1417544037103653,
0.14155974984169006,
0.14055028557777405,
0.14038358628749847,
0.13941380381584167,
0.13934676349163055,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,775 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 780 | 5,353 | 0.065708 | C=CCOc1onnc1-c1ccccc1 | 0.115316 | [
"C=CCOc1onnc1-c1ccccc1",
"C#CC1COC(CC2=NC(C#C)CO2)=N1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"O=CCOc1ncccc1-n1cccc1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1ccccc1-c1nocc1C(N)=O",
"NC(=O)C1=Cc2cc(C(N)=O)ccc2C1",
"N#Cc1oc2ccccc2c1OCCN",
"NC(=O)C1=C(c2ccccc2)C1C(N)=O",
"COc1cc(C(N)=O)c2ncccc2c1",
"Nc1cccc(NC... | [
0.11531586945056915,
0.11482171714305878,
0.11402632296085358,
0.11212654411792755,
0.11151910573244095,
0.11044324934482574,
0.1102183610200882,
0.10898949950933456,
0.10719191282987595,
0.10619732737541199,
0.10533348470926285,
0.10520605742931366,
0.10429280251264572,
0.1031615138053894... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,776 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 734 | 5,353 | 0.061958 | C=CCOc1onnc1-c1ccccc1 | 0.112249 | [
"C=CCOc1onnc1-c1ccccc1",
"C#CC1COC(CC2=NC(C#C)CO2)=N1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"O=CCOc1ncccc1-n1cccc1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1ccccc1-c1nocc1C(N)=O",
"N#Cc1oc2ccccc2c1OCCN",
"NC(=O)C1=Cc2cc(C(N)=O)ccc2C1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)C1=C(c2ccccc2)C1C(N)=O",
"Cc1ccc(-c2... | [
0.1122492179274559,
0.10910910367965698,
0.10882441699504852,
0.10791632533073425,
0.10591734945774078,
0.10562314093112946,
0.10466839373111725,
0.10421670973300934,
0.10297627002000809,
0.10195481777191162,
0.10114617645740509,
0.10016362369060516,
0.09979120641946793,
0.0988772958517074... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,777 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,060 | 5,353 | 0.036223 | C=CCOc1onnc1-c1ccccc1 | 0.094247 | [
"C=CCOc1onnc1-c1ccccc1",
"N#CCCCOc1ccc2ncoc2c1",
"N#Cc1cccc(OCCCO)c1C#N",
"N#Cc1ccc(CNCc2ccco2)o1",
"N#Cc1ccc(CNCc2ccoc2)o1",
"N#Cc1oc2ccccc2c1OCCN",
"O=CCOc1ncccc1-n1cccc1",
"C#CC1COC(CC2=NC(C#C)CO2)=N1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"COc1cccc2cc(C(N)=O)cnc12",
"N#CCCCOc1ccc2ocnc2c1",
"NC(=O)... | [
0.09424671530723572,
0.08699031174182892,
0.08595840632915497,
0.08551143854856491,
0.08381777256727219,
0.08206187188625336,
0.08191952109336853,
0.08055825531482697,
0.07926387339830399,
0.07903940975666046,
0.07891547679901123,
0.07622771710157394,
0.0753943920135498,
0.0750871151685714... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,778 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 495 | 5,353 | 0.101042 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.143373 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"c1ccc(C2CNc3cocc3O2)nc1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"O=C(O)CCc1ccc2n... | [
0.14337269961833954,
0.1363409459590912,
0.136061429977417,
0.13605830073356628,
0.1355540156364441,
0.1352342665195465,
0.13297739624977112,
0.13247334957122803,
0.13161784410476685,
0.12904377281665802,
0.12805412709712982,
0.12776224315166473,
0.12764668464660645,
0.12755881249904633,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,779 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 1,541 | 5,353 | 0.099986 | N#CC(NCc1ccco1)c1ccco1 | 0.163411 | [
"N#CC(NCc1ccco1)c1ccco1",
"O=C(NCc1ccoc1)c1ccncc1",
"CON=C(c1ccccn1)c1ccco1",
"N#Cc1ccc(CNCc2ccco2)o1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"O=C(NCc1ccncc1)c1ccoc1",
"Nc1ccccc1NC(=O)c1ccoc1",
"N#Cc1ccc(CNCc2ccoc2)o1",
"O=C(NCc1ccco1)c1ccncc1",
"O=C(NCc1ccoc1)c1cccnc1",
"O=C(NCc1ccoc1)c1ccccn1",
"Nc1cc... | [
0.16341105103492737,
0.16202862560749054,
0.16067399084568024,
0.16010986268520355,
0.15885743498802185,
0.1545805037021637,
0.15442992746829987,
0.1531846821308136,
0.15293337404727936,
0.15237823128700256,
0.15169110894203186,
0.15167154371738434,
0.1508384644985199,
0.15039512515068054,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,780 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,056 | 5,353 | 0.03463 | C=CCOc1onnc1-c1ccccc1 | 0.093024 | [
"C=CCOc1onnc1-c1ccccc1",
"N#CCCCOc1ccc2ncoc2c1",
"N#Cc1cccc(OCCCO)c1C#N",
"N#Cc1ccc(CNCc2ccco2)o1",
"N#Cc1ccc(CNCc2ccoc2)o1",
"O=CCOc1ncccc1-n1cccc1",
"N#Cc1oc2ccccc2c1OCCN",
"C#CC1COC(CC2=NC(C#C)CO2)=N1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"COc1cccc2cc(C(N)=O)cnc12",
"N#CCCCOc1ccc2ocnc2c1",
"NC(=O)... | [
0.09302350133657455,
0.08520284295082092,
0.0839957669377327,
0.08326103538274765,
0.08171913772821426,
0.0808020606637001,
0.08047232776880264,
0.07947494089603424,
0.07828814536333084,
0.0777071863412857,
0.07735157012939453,
0.07519542425870895,
0.07383755594491959,
0.07348525524139404,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,781 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 502 | 5,353 | 0.099094 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.143382 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NC(=O)Nc1cc2ccccc2cc1O",
"c1ccc(C2CNc3cocc3O2)nc1",
"O=C(O)CCc1ccc2ncc... | [
0.1433819830417633,
0.1371225267648697,
0.13667955994606018,
0.13657411932945251,
0.13463741540908813,
0.13322588801383972,
0.1323101967573166,
0.13071806728839874,
0.12919120490550995,
0.12867142260074615,
0.12836456298828125,
0.12766745686531067,
0.12748154997825623,
0.1268455684185028,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,782 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 1,525 | 5,353 | 0.098182 | N#CC(NCc1ccco1)c1ccco1 | 0.16175 | [
"N#CC(NCc1ccco1)c1ccco1",
"O=C(NCc1ccoc1)c1ccncc1",
"N#Cc1ccc(CNCc2ccco2)o1",
"CON=C(c1ccccn1)c1ccco1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"Nc1ccccc1NC(=O)c1ccoc1",
"O=C(NCc1ccncc1)c1ccoc1",
"N#Cc1ccc(CNCc2ccoc2)o1",
"O=C(NCc1ccco1)c1ccncc1",
"O=C(NCc1ccoc1)c1cccnc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"O=C... | [
0.16174998879432678,
0.1608363687992096,
0.1588781774044037,
0.15854431688785553,
0.15786036849021912,
0.15386107563972473,
0.15337282419204712,
0.15187188982963562,
0.15177324414253235,
0.15128177404403687,
0.1507883071899414,
0.15050652623176575,
0.1496584564447403,
0.1492815613746643,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,783 | test | O=C(O)c1ccc(Cn2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,042 | 5,352 | 0.14505 | C=CC(=O)NCc1nc2ccccc2o1 | 0.18728 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"Oc1occc1C=NCc1ccccn1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1ccccc1C(=O... | [
0.18728035688400269,
0.1844196915626526,
0.18342043459415436,
0.183281809091568,
0.1830148696899414,
0.18286865949630737,
0.18206459283828735,
0.18163108825683594,
0.1815522015094757,
0.18150413036346436,
0.18107125163078308,
0.1805891990661621,
0.18039116263389587,
0.17939047515392303,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,784 | test | O=C(O)c1ccc(Cn2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 835 | 5,352 | 0.140923 | CNc1cc2ccccc2nc1C(=O)O | 0.180706 | [
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"O=C(c1ccccc1)C(O)n1cccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"NC(=Cc1cc2ccccc2[nH]1)C(=O)O",
"... | [
0.1807055026292801,
0.17998796701431274,
0.17842279374599457,
0.17709249258041382,
0.1770332157611847,
0.17601725459098816,
0.1759060174226761,
0.17547042667865753,
0.17424987256526947,
0.1740122139453888,
0.17337286472320557,
0.1730353832244873,
0.17291483283042908,
0.17263707518577576,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,785 | test | O=C(O)c1ccc(Cn2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,211 | 5,352 | 0.132162 | CNc1cc2ccccc2nc1C(=O)O | 0.182926 | [
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1cccc(C(=O)n2cccn2)c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1cccc(C(=O)n2ccnc2)c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CC(=Cc1cn2... | [
0.18292610347270966,
0.18172353506088257,
0.1815773993730545,
0.18108883500099182,
0.18084284663200378,
0.18058937788009644,
0.17978806793689728,
0.17900194227695465,
0.17779555916786194,
0.1773790419101715,
0.17527872323989868,
0.1752520501613617,
0.17410549521446228,
0.17339861392974854,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,786 | test | O=C(O)c1ccc(Cn2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 534 | 5,352 | 0.150261 | C=C(C)C(=O)Oc1nc2ccccc2[nH]1 | 0.178888 | [
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"O=C(c1ccccc1)C(O)n1cccn1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(NC=O)c1cc2c(O)cccc2[nH]1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"O=C(Cc1ccc(O)cc1)n1ccnc1",
"O=C(O)NCc1ccc2ccccc2n1",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
... | [
0.17888766527175903,
0.17842461168766022,
0.17778919637203217,
0.17730870842933655,
0.17678768932819366,
0.1764453500509262,
0.1764070987701416,
0.17635288834571838,
0.1763228178024292,
0.17610037326812744,
0.17507286369800568,
0.1749623417854309,
0.17459900677204132,
0.1745467633008957,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,787 | test | O=C(O)c1ccc(Cn2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 318 | 5,352 | 0.142793 | O=C(O)CCc1ncc2ccccc2n1 | 0.166026 | [
"O=C(O)CCc1ncc2ccccc2n1",
"O=C(O)CCc1ccc2cnccc2n1",
"O=C(O)CCc1ccc2cccnc2n1",
"O=C(O)NCc1ccc2ncccc2c1",
"O=C(O)NCc1ccc2ccccc2n1",
"O=C(c1ccccc1)C(O)n1cccn1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"O=C(c1ccccc1)C(O)n1ccnc1",
"O=C(O)CCc1cnc2ccncc2c1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NC(=O)C(O)c1ccc2ncccc2c1"... | [
0.16602596640586853,
0.16588568687438965,
0.16553044319152832,
0.16520728170871735,
0.1647331714630127,
0.16367340087890625,
0.1636275053024292,
0.16339221596717834,
0.16260477900505066,
0.16254810988903046,
0.16253718733787537,
0.16209812462329865,
0.16183409094810486,
0.1617259830236435,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,788 | test | O=C(O)c1ccc(Cn2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,191 | 5,352 | 0.132979 | CNc1cc2ccccc2nc1C(=O)O | 0.182865 | [
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1cccc(C(=O)n2ccnc2)c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"C=C(C(=O)O... | [
0.18286478519439697,
0.1818426549434662,
0.18145029246807098,
0.1812267005443573,
0.17994359135627747,
0.1798306256532669,
0.17932182550430298,
0.17870843410491943,
0.1778860092163086,
0.17680183053016663,
0.17582590878009796,
0.17523808777332306,
0.1737925261259079,
0.17348596453666687,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,789 | test | O=C(O)c1ccc(Cn2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 524 | 5,352 | 0.14833 | C=C(C)C(=O)Oc1nc2ccccc2[nH]1 | 0.176331 | [
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"O=C(O)NCc1ccc2ccccc2n1",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"O=C(c1ccccc1)C(O)n1cccn1",
"C=C(NC=O)c1cc2c(O)cccc2[nH]1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"O=C(Cc1ccc(O)cc1)n1ccnc1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
... | [
0.17633092403411865,
0.17586269974708557,
0.17548130452632904,
0.17526772618293762,
0.17515890300273895,
0.17465385794639587,
0.17459452152252197,
0.17447423934936523,
0.17406068742275238,
0.173977792263031,
0.1732507348060608,
0.17309468984603882,
0.1729612946510315,
0.17287345230579376,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,790 | test | O=C(O)c1ccc(Cn2ccnc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 312 | 5,352 | 0.1421 | O=C(O)CCc1ncc2ccccc2n1 | 0.165708 | [
"O=C(O)CCc1ncc2ccccc2n1",
"O=C(O)CCc1ccc2cnccc2n1",
"O=C(O)NCc1ccc2ncccc2c1",
"O=C(O)CCc1ccc2cccnc2n1",
"O=C(O)NCc1ccc2ccccc2n1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(c1ccccc1)C(O)n1cccn1",
"O=C(O)CCc1cnc2ccncc2c1",
"O=C(c1ccccc1)C(O)n1ccnc1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"O=C(Nc1ccc(O)cc1)c1cc[nH]... | [
0.16570834815502167,
0.1654985398054123,
0.1652374267578125,
0.16520936787128448,
0.16488003730773926,
0.16318723559379578,
0.16278567910194397,
0.16240690648555756,
0.162393718957901,
0.1617460548877716,
0.1614363044500351,
0.1613209843635559,
0.16123586893081665,
0.16045071184635162,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,791 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 2,236 | 5,353 | 0.119293 | Cc1cc2ncc(C(=O)O)nc2cc1C | 0.174673 | [
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"Cc1nc2ncccc2cc1CC(=O)O",
"Cc1cc2c(N)nccc2cc1C(=O)O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1cc2cccc(N)c2nc1C(=O)O",
"Cc1cc2cc(N)... | [
0.17467321455478668,
0.17280147969722748,
0.1718648374080658,
0.17180797457695007,
0.1718064546585083,
0.17128479480743408,
0.1711658090353012,
0.1710076928138733,
0.17008072137832642,
0.1692107766866684,
0.1690194010734558,
0.1689506471157074,
0.1689138114452362,
0.16884669661521912,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,792 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 3,089 | 5,353 | 0.111512 | CC(=O)Nn1ccc2ccccc2c1=O | 0.173114 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"CC(C(=O)O)c1cc2ccccc2nn1",
"CC(C(=O)O)c1cnc2ccccc2n1",
"Cc1nc2ncccc2cc1CC(=O)O",
"NC(C(=O)O)c1cnc2ccccc2c1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"NC(C(=O)O)... | [
0.17311428487300873,
0.17040573060512543,
0.16906771063804626,
0.1686108410358429,
0.16811886429786682,
0.1669888198375702,
0.16680581867694855,
0.16668358445167542,
0.16616810858249664,
0.1658317893743515,
0.16582448780536652,
0.16573254764080048,
0.16558155417442322,
0.16491854190826416,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,793 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 4,061 | 5,353 | 0.100933 | CNc1cc2ccccc2nc1C(=O)O | 0.1856 | [
"CNc1cc2ccccc2nc1C(=O)O",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CC(=Cc1cn... | [
0.1856001317501068,
0.18508979678153992,
0.1844552457332611,
0.18404629826545715,
0.1833607703447342,
0.18173947930335999,
0.18131935596466064,
0.18065577745437622,
0.17887061834335327,
0.17886295914649963,
0.17852778732776642,
0.17819376289844513,
0.1775268316268921,
0.17728063464164734,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,794 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 5,014 | 5,353 | 0.043482 | NC(=O)Nc1ccc2c(O)cccc2c1 | 0.136236 | [
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1cc2ccccc2cc1O",
"CCCC(=O)c1ccc2c(c1)=NC(=O)N=2",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NNC(=O)c1cc2ccccc2cc1O",
"Nc1cc2ccccc2cc1NC(=O)O",
"NC(=O)Nc1ccc2ccc(O)cc2c1",
"O=C(Nc1ccccc1O)c1ccc[nH]1",
"O=C(O)CCc1ncc2ccccc2n1",
"NN(O)C(=O)c1cc... | [
0.13623633980751038,
0.13456079363822937,
0.12708809971809387,
0.12358877807855606,
0.12226395308971405,
0.12036506086587906,
0.11915823817253113,
0.11890757828950882,
0.11873549222946167,
0.11851343512535095,
0.11807297170162201,
0.1177082508802414,
0.11757034063339233,
0.1175310462713241... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,795 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H-H2O]+ | null | null | 185.07094 | 45 | null | null | 3,846 | 5,353 | 0.097218 | CNc1cc2ccccc2nc1C(=O)O | 0.170655 | [
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"NC(C(=O)O)c1cc2ccccc2cn1",
"Cc... | [
0.1706552803516388,
0.16827693581581116,
0.16813835501670837,
0.1677999496459961,
0.16685977578163147,
0.1660519242286682,
0.16577504575252533,
0.16560055315494537,
0.16522449254989624,
0.1647668331861496,
0.16436561942100525,
0.1639764904975891,
0.1636757254600525,
0.1630186140537262,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,796 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 4,041 | 5,353 | 0.100957 | CNc1cc2ccccc2nc1C(=O)O | 0.185669 | [
"CNc1cc2ccccc2nc1C(=O)O",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1ccccc1C(=O)n1cccn1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CC(=Cc1cn... | [
0.18566855788230896,
0.1841418445110321,
0.1834985315799713,
0.18315620720386505,
0.18307368457317352,
0.18083854019641876,
0.18063431978225708,
0.18010854721069336,
0.17911913990974426,
0.1786225438117981,
0.17804951965808868,
0.1775798797607422,
0.17683853209018707,
0.17670315504074097,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,797 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 5,065 | 5,353 | 0.041762 | NC(=O)Nc1ccc2c(O)cccc2c1 | 0.137225 | [
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1cc2ccccc2cc1O",
"CCCC(=O)c1ccc2c(c1)=NC(=O)N=2",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NNC(=O)c1cc2ccccc2cc1O",
"Nc1cc2ccccc2cc1NC(=O)O",
"NC(=O)Nc1ccc2ccc(O)cc2c1",
"O=C(Nc1ccccc1O)c1ccc[nH]1",
"O=C(O)CCc1ncc2ccccc2n1",
"O=C(O)NCc1ccc2... | [
0.13722486793994904,
0.1360780894756317,
0.1285695731639862,
0.12356099486351013,
0.12181834876537323,
0.12179231643676758,
0.12064680457115173,
0.11961083114147186,
0.11926240473985672,
0.11899038404226303,
0.11883888393640518,
0.11867409199476242,
0.118340402841568,
0.11756706982851028,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,798 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H-H2O]+ | null | null | 185.07094 | 45 | null | null | 3,825 | 5,353 | 0.096085 | CNc1cc2ccccc2nc1C(=O)O | 0.169743 | [
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"NC(C(=O)O)c1cc2ccccc2cn1",
"Cc... | [
0.16974326968193054,
0.1670280396938324,
0.16701529920101166,
0.16699619591236115,
0.16567905247211456,
0.1649649292230606,
0.16471533477306366,
0.1644909679889679,
0.16397304832935333,
0.1638849973678589,
0.16313166916370392,
0.16267165541648865,
0.16240620613098145,
0.16223204135894775,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,799 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,355 | 5,353 | 0.139744 | CC1Cc2nc3ccccc3c(=O)n2O1 | 0.190527 | [
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1cccc2c1Oc1nc[nH]c1C2",
"Cc1ccc2ncc(C=CC(=O)O)n2c1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"CC(=O)Nn1c2cccccc-2cc1=O",
"Cc1ccc2n... | [
0.19052733480930328,
0.18983668088912964,
0.18884745240211487,
0.18729567527770996,
0.1854276955127716,
0.18418875336647034,
0.183201402425766,
0.182551309466362,
0.18249033391475677,
0.18240323662757874,
0.18193015456199646,
0.18150627613067627,
0.1809312254190445,
0.18083345890045166,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,800 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,472 | 5,353 | 0.129371 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.178735 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"COc1cccc2c1Oc1nc[nH]c1C2",
"CC(=O)Nn1c2cccccc-2cc1=O",
"Cc1ccc2ncc(C=CC(=O)O)n2c1",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"COc1ccc... | [
0.178734689950943,
0.17845460772514343,
0.17665164172649384,
0.17527885735034943,
0.1739221215248108,
0.17367322742938995,
0.17344018816947937,
0.17257510125637054,
0.17252740263938904,
0.1713162362575531,
0.17109069228172302,
0.1709926277399063,
0.1707277148962021,
0.17004439234733582,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,801 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 3,716 | 5,353 | 0.0762 | O=C(O)C1(c2ccc3[nH]ncc3c2)CC1 | 0.138106 | [
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"O=C(O)C1(c2cnc3cc[nH]c3c2)CC1",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"NC(=O)C(O)c1ccc2ncccc2c1",
"O=C(c1ccc2[nH]c(=O)[nH]c2c1)C1CC1",
"O=C(O)C1(c2c... | [
0.13810648024082184,
0.13748788833618164,
0.13671791553497314,
0.1365896463394165,
0.136347234249115,
0.13596266508102417,
0.13542857766151428,
0.13446193933486938,
0.1338055431842804,
0.13322050869464874,
0.132833331823349,
0.13252024352550507,
0.13231390714645386,
0.1317501962184906,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,802 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 15 | null | null | 4,338 | 5,353 | 0.049229 | NC(=O)Nc1ccc2c(O)cccc2c1 | 0.125575 | [
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"O=C(O)C1(c2cnc3cc[nH]c3c2)CC1",
"CCCC(=O)c1ccc2c(c1)=NC(=O)N=2",
"O=C(O)C1(c2ccc3nc[nH]c3c2)CC1",
"O=C(c1ccc2[nH]c(=O)[nH]c2c1)C1CC1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)C(O)c1ccc2nc... | [
0.1255754679441452,
0.12343838065862656,
0.12228459864854813,
0.12140870094299316,
0.11935389786958694,
0.11818965524435043,
0.11808979511260986,
0.11699529737234116,
0.11484911292791367,
0.11468345671892166,
0.11275620758533478,
0.11249299347400665,
0.11189199984073639,
0.1117469072341919... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,803 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,056 | 5,353 | 0.116581 | CNc1cc2ccccc2nc1C(=O)O | 0.190758 | [
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1nc2ccccc2nc1CC(=O)O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"CC(=O)Nc1ccc2[nH]ccc(=O)c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"Cc1nc2ccccn2c1C=CC(=O)O",
"COc1cc... | [
0.19075828790664673,
0.18906214833259583,
0.18897117674350739,
0.18543852865695953,
0.18390433490276337,
0.18359988927841187,
0.1833813339471817,
0.18318097293376923,
0.1831137239933014,
0.18306511640548706,
0.18286271393299103,
0.18274345993995667,
0.1823878139257431,
0.18105384707450867,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,804 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,275 | 5,353 | 0.057679 | NC(=O)Nc1ccc2c(O)cccc2c1 | 0.131112 | [
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=C(O)C1(c2cnc3cc[nH]c3c2)CC1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3nc[nH]c3c2)CC1",
"O=C(c1ccc2[nH]c(=O)[nH]c2c1)C1CC1",
"CCCC(=O)c1ccc2c(c1)=NC(=O)N=2",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"NC(=O)C(O)c1cc... | [
0.13111206889152527,
0.1294383406639099,
0.12890580296516418,
0.12756016850471497,
0.1266714632511139,
0.12560971081256866,
0.1250058114528656,
0.12402446568012238,
0.12356352806091309,
0.12319664657115936,
0.12146800011396408,
0.12065408378839493,
0.12027109414339066,
0.11938506364822388,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,805 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 4,051 | 5,353 | 0.071675 | C=CC(=O)NCc1nc2ccccc2o1 | 0.1518 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"C=C(C)C(=O)Oc1n... | [
0.15179991722106934,
0.15090395510196686,
0.15073853731155396,
0.14966022968292236,
0.1485622227191925,
0.14782482385635376,
0.14774590730667114,
0.14729750156402588,
0.14658665657043457,
0.14644822478294373,
0.14590874314308167,
0.14534218609333038,
0.14385923743247986,
0.1425005197525024... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,806 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,122 | 5,353 | 0.115975 | CNc1cc2ccccc2nc1C(=O)O | 0.190756 | [
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1nc2ccccc2nc1CC(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"CC(=O)Nc1ccc2[nH]ccc(=O)c2c1",
"Cc1nc... | [
0.19075585901737213,
0.189057856798172,
0.18857333064079285,
0.1851048618555069,
0.18392136693000793,
0.1835639625787735,
0.1834457814693451,
0.18331247568130493,
0.1830461472272873,
0.1829824298620224,
0.1829720139503479,
0.18275196850299835,
0.1823233962059021,
0.181143656373024,
0.180... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,807 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,517 | 5,353 | 0.050856 | NC(=O)Nc1ccc2c(O)cccc2c1 | 0.136002 | [
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"O=C(O)C1(c2cnc3cc[nH]c3c2)CC1",
"NC(=O)Nc1cc2ccccc2cc1O",
"CCCC(=O)c1ccc2c(c1)=NC(=O)N=2",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=C(O)C1(c2ccc3nc[nH]c3c2)CC1",
"O=C(c1ccc2[nH]c(=O)[nH]c2c1)C1CC1",
"CC(=O)c1nc(C)c2ccc... | [
0.13600239157676697,
0.1330263912677765,
0.1277361363172531,
0.12539568543434143,
0.1251404732465744,
0.12487991899251938,
0.12473812699317932,
0.12403038144111633,
0.12325502187013626,
0.12080947309732437,
0.12076374143362045,
0.12065812945365906,
0.11994411796331406,
0.11867863684892654,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,808 | test | Cc1nn(-c2ccc(C(=O)O)cc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,012 | 5,353 | 0.117347 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.162481 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"c1ccc(C2CNc3cocc3O2)nc1",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"c1cn... | [
0.16248103976249695,
0.15998364984989166,
0.15633995831012726,
0.15589822828769684,
0.15552622079849243,
0.15289968252182007,
0.152182474732399,
0.15196995437145233,
0.15175792574882507,
0.15089434385299683,
0.15073232352733612,
0.15040206909179688,
0.14920750260353088,
0.149065762758255,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,809 | test | Cc1nn(-c2ccc(C(=O)O)cc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 962 | 5,353 | 0.114861 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.15876 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"c1ccc(C2CNc3cocc3O2)nc1",
"c1cncc(C2CNc3cocc3O2)c1",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"O=C1C... | [
0.15875986218452454,
0.15745997428894043,
0.1532619744539261,
0.15265221893787384,
0.15246446430683136,
0.15218907594680786,
0.14997799694538116,
0.14964430034160614,
0.1488819420337677,
0.1481747180223465,
0.14790762960910797,
0.14784395694732666,
0.1477862447500229,
0.14704099297523499,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,810 | test | Cc1nn(-c2ccc(C(=O)O)cc2)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,635 | 5,353 | 0.118477 | COc1ccc(C(=O)n2cccn2)cc1 | 0.183771 | [
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"Oc1occc1C=NCc1ccccn1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccccc1C(=O)n1ccnc1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1cccc(C(=O)n2cccn2... | [
0.1837712675333023,
0.18331530690193176,
0.18290762603282928,
0.18274737894535065,
0.18270820379257202,
0.18216538429260254,
0.18214361369609833,
0.18113137781620026,
0.18093597888946533,
0.18020302057266235,
0.18011584877967834,
0.1791580617427826,
0.1791324019432068,
0.17887532711029053,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,811 | test | Cc1nn(-c2ccc(C(=O)O)cc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,398 | 5,353 | 0.062067 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.136058 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"c1ccc(C2CNc3cocc3O2)nc1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"COc1cc(OC)c2cnc3ccc1n32",
"CC(=O)On1cnc(-c2ccccc2)c1",
"c1cncc(C2CNc3cocc3O2)c1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"O=c1[nH... | [
0.13605771958827972,
0.13492628931999207,
0.1316698044538498,
0.13144353032112122,
0.129229336977005,
0.1262892484664917,
0.126134991645813,
0.125945582985878,
0.12470746040344238,
0.1239837184548378,
0.12372207641601562,
0.1226995661854744,
0.12262167036533356,
0.12244187295436859,
0.12... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,812 | test | Cc1nn(-c2ccc(C(=O)O)cc2)cc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,264 | 5,353 | 0.101611 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.163344 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccccc1C(=O)n1cccn1",
"CN(c1ccccc1)N1C(=O)C=CC1=O",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"CN=CC(C=O)c1... | [
0.16334444284439087,
0.15956871211528778,
0.15843389928340912,
0.15762744843959808,
0.1576097458600998,
0.15674875676631927,
0.1562194973230362,
0.15544427931308746,
0.15527451038360596,
0.15478429198265076,
0.15472003817558289,
0.1544390171766281,
0.15437139570713043,
0.15428130328655243,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,813 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,562 | 5,352 | 0.108069 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.162101 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"C... | [
0.1621006429195404,
0.15924406051635742,
0.15577317774295807,
0.1528427004814148,
0.15224036574363708,
0.1518581509590149,
0.15180404484272003,
0.15004730224609375,
0.1500386744737625,
0.14981812238693237,
0.14945490658283234,
0.1488153636455536,
0.1480959802865982,
0.1480332612991333,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,814 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,582 | 5,352 | 0.107308 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.161392 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"C... | [
0.16139167547225952,
0.15864118933677673,
0.15518274903297424,
0.1524573564529419,
0.15150442719459534,
0.15142551064491272,
0.15100814402103424,
0.14940711855888367,
0.14936141669750214,
0.149261474609375,
0.1489657759666443,
0.14806929230690002,
0.14764973521232605,
0.14746221899986267,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,815 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,281 | 5,352 | 0.10445 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.153243 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"CN(c1ccccc1)N1C(=O)C=CC1=O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CC(=O)O... | [
0.15324349701404572,
0.15244567394256592,
0.1501600742340088,
0.14983424544334412,
0.148796945810318,
0.14843113720417023,
0.1481901854276657,
0.14773455262184143,
0.14757254719734192,
0.1470929980278015,
0.14646311104297638,
0.14596275985240936,
0.14585675299167633,
0.14564529061317444,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,816 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,856 | 5,352 | 0.034441 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.144921 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(O)CCc1ccc2nccnc2c1",
"Nc1ccccc1NC(=O)c1ccoc1",
"NC(=O)C1(c2nc3ccccc3o2... | [
0.14492109417915344,
0.14412924647331238,
0.14111807942390442,
0.1390356719493866,
0.13698194921016693,
0.13591141998767853,
0.13295231759548187,
0.1323418766260147,
0.1313627064228058,
0.12965428829193115,
0.12908172607421875,
0.12881457805633545,
0.12756723165512085,
0.1275031566619873,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,817 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M+H]+ | null | null | 203.0815 | 75 | null | null | 1,405 | 5,352 | 0.118682 | CNc1cc2ccccc2nc1C(=O)O | 0.171342 | [
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"CC(=O)ON=Cc... | [
0.1713416427373886,
0.17054232954978943,
0.16964399814605713,
0.16871961951255798,
0.16786769032478333,
0.16785475611686707,
0.1671152114868164,
0.16689816117286682,
0.16525587439537048,
0.1649480015039444,
0.1648225039243698,
0.16469278931617737,
0.16331183910369873,
0.16326472163200378,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,818 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,281 | 5,352 | 0.104356 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.153158 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"CN(c1ccccc1)N1C(=O)C=CC1=O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CC(=O)O... | [
0.1531578153371811,
0.15235187113285065,
0.15005455911159515,
0.1497347056865692,
0.1487025022506714,
0.14834058284759521,
0.14810766279697418,
0.14764632284641266,
0.14749211072921753,
0.1469900757074356,
0.14636942744255066,
0.1458747833967209,
0.14577716588974,
0.14554783701896667,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,819 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,855 | 5,352 | 0.034466 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.144866 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(O)CCc1ccc2nccnc2c1",
"Nc1ccccc1NC(=O)c1ccoc1",
"NC(=O)C1(c2nc3ccccc3o2... | [
0.14486590027809143,
0.14411771297454834,
0.14112290740013123,
0.13898763060569763,
0.13698962330818176,
0.1358969807624817,
0.13297057151794434,
0.13232830166816711,
0.131397545337677,
0.12960214912891388,
0.12911024689674377,
0.128757044672966,
0.12749844789505005,
0.12746408581733704,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,820 | test | O=C(O)c1cccc(Cn2cccn2)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,295 | 5,352 | 0.154011 | Oc1occc1C=NCc1ccccn1 | 0.199375 | [
"Oc1occc1C=NCc1ccccn1",
"Cn1nccc1C(=O)C=Cc1ccco1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"Oc1occc1C=NCc1cccnc1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"Cn1ccnc1C(=O)C=Cc1ccc... | [
0.19937452673912048,
0.1956503689289093,
0.1945921629667282,
0.19401612877845764,
0.19393129646778107,
0.1930239349603653,
0.19297608733177185,
0.19250203669071198,
0.1923031061887741,
0.19224700331687927,
0.19191977381706238,
0.19127687811851501,
0.1908249408006668,
0.19077691435813904,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,821 | test | O=C(O)c1cccc(Cn2cccn2)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,165 | 5,352 | 0.154317 | CNc1cc2ccccc2nc1C(=O)O | 0.198593 | [
"CNc1cc2ccccc2nc1C(=O)O",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=CC(=... | [
0.1985929310321808,
0.19650228321552277,
0.1948516070842743,
0.1948280930519104,
0.19466987252235413,
0.19421637058258057,
0.19386906921863556,
0.19370466470718384,
0.19358476996421814,
0.1934950053691864,
0.1930541694164276,
0.1921672523021698,
0.19211114943027496,
0.19132649898529053,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,822 | test | O=C(O)c1cccc(Cn2cccn2)c1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,169 | 5,352 | 0.136401 | COc1ccccc1C(=O)n1cccn1 | 0.188857 | [
"COc1ccccc1C(=O)n1cccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"Oc1occc1C=NCc1ccccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"O=C(Cc1ccc(O)cc1)n1cccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1... | [
0.18885722756385803,
0.18742099404335022,
0.18630921840667725,
0.18473464250564575,
0.18434661626815796,
0.1842249035835266,
0.18403571844100952,
0.18269771337509155,
0.18091991543769836,
0.1801009178161621,
0.17982397973537445,
0.17840486764907837,
0.17813478410243988,
0.17729154229164124... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,823 | test | O=C(O)c1cccc(Cn2cccn2)c1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 413 | 5,352 | 0.155816 | C=C(NC=O)c1cc2c(O)cccc2[nH]1 | 0.181285 | [
"C=C(NC=O)c1cc2c(O)cccc2[nH]1",
"O=C(O)NCc1ccc2ccccc2n1",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"O=C(c1ccccc1)C(O)n1cccn1",
"C=C(NC=O)c1ccc2[nH]c(O)cc2c1",
"O=C(C(O)c1ccccc1)n1ccnc1",
"O=C(Cc1ccc(O)cc1)n1ccnc1",
... | [
0.18128544092178345,
0.18056628108024597,
0.18034091591835022,
0.18033702671527863,
0.17965373396873474,
0.17954106628894806,
0.17949986457824707,
0.17925414443016052,
0.17903870344161987,
0.17901279032230377,
0.17889149487018585,
0.17842279374599457,
0.17818813025951385,
0.178058147430419... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,824 | test | O=C(O)c1cccc(Cn2cccn2)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 395 | 5,352 | 0.152211 | C=C(NC=O)c1cc2c(O)cccc2[nH]1 | 0.176822 | [
"C=C(NC=O)c1cc2c(O)cccc2[nH]1",
"O=C(O)NCc1ccc2ccccc2n1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"C=C(NC=O)c1ccc2[nH]c(O)cc2c1",
"O=C(c1ccccc1)C(O)n1cccn1",
"O=C(O)CCc1ncc2ccccc2n1",
"O=C(C(O)c1ccccc1)n1ccnc1",
"O... | [
0.1768217831850052,
0.1763266772031784,
0.17602697014808655,
0.17549589276313782,
0.17541761696338654,
0.17534586787223816,
0.1753215193748474,
0.1747445911169052,
0.17472657561302185,
0.17439961433410645,
0.1743871569633484,
0.17426228523254395,
0.17422595620155334,
0.17391303181648254,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,825 | test | O=C(O)c1cccc(Cn2cccn2)c1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,130 | 5,352 | 0.13648 | COc1ccccc1C(=O)n1cccn1 | 0.188387 | [
"COc1ccccc1C(=O)n1cccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"Oc1occc1C=NCc1ccccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"O=C(Cc1ccc(O)cc1)n1cccn1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1... | [
0.18838749825954437,
0.18721738457679749,
0.1859748661518097,
0.18384824693202972,
0.18370522558689117,
0.1835675835609436,
0.18344612419605255,
0.1817861795425415,
0.180071622133255,
0.17993304133415222,
0.1788194179534912,
0.1776130646467209,
0.17736029624938965,
0.1772264540195465,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,826 | test | O=C(O)c1cccc(Cn2cccn2)c1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 392 | 5,352 | 0.154871 | O=C(O)NCc1ccc2ccccc2n1 | 0.180878 | [
"O=C(O)NCc1ccc2ccccc2n1",
"C=C(NC=O)c1cc2c(O)cccc2[nH]1",
"O=C(Nc1ccc(O)cc1)c1cc[nH]c1",
"O=C(C(O)c1ccccc1)n1ccnc1",
"O=C(O)NCc1ccc2ncccc2c1",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"O=C(Cc1ccc(O)cc1)n1ccnc1",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"O=C(c1ccccc1)C(O)n1cccn1",
"C=C(... | [
0.1808776706457138,
0.18010017275810242,
0.1787886768579483,
0.1786770224571228,
0.17806380987167358,
0.17805853486061096,
0.17805707454681396,
0.1779598593711853,
0.1779348999261856,
0.1779017150402069,
0.17759236693382263,
0.17754483222961426,
0.17722095549106598,
0.17692577838897705,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,827 | test | O=C(O)c1cccc(Cn2cccn2)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 386 | 5,352 | 0.151613 | O=C(O)NCc1ccc2ccccc2n1 | 0.176396 | [
"O=C(O)NCc1ccc2ccccc2n1",
"C=C(NC=O)c1cc2c(O)cccc2[nH]1",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
"O=C(O)CCc1ncc2ccccc2n1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"C=C(NC=O)c1ccc2[nH]c(O)cc2c1",
"O=C(Nc1ccc(O)cc1)c1cc[nH]c1",
"O=C(O)NCc1ccc2ncccc2c1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"O=C(C(O)c1ccccc1)n1ccnc1",
"C=... | [
0.17639636993408203,
0.1759282946586609,
0.17433638870716095,
0.17431122064590454,
0.17426946759223938,
0.17425283789634705,
0.17421212792396545,
0.17417645454406738,
0.17412632703781128,
0.1740747094154358,
0.17393085360527039,
0.17385952174663544,
0.17356528341770172,
0.17350371181964874... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,828 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 282 | 5,352 | 0.091329 | N#Cc1cccc(OCCCO)c1C#N | 0.12878 | [
"N#Cc1cccc(OCCCO)c1C#N",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"N#CCOC(OCC#N)c1ccccc1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"CC=C(C#N)... | [
0.12877972424030304,
0.126159206032753,
0.12534186244010925,
0.12508031725883484,
0.1249777227640152,
0.12372102588415146,
0.12157105654478073,
0.12093175947666168,
0.12076074630022049,
0.11985159665346146,
0.1185036152601242,
0.1176934614777565,
0.1168423742055893,
0.11678765714168549,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,829 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 308 | 5,352 | 0.089195 | N#CNC(=O)C=C(O)Cc1ccccc1 | 0.127971 | [
"N#CNC(=O)C=C(O)Cc1ccccc1",
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"N#CCOC(OCC#N)c1ccccc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"Cc1ccc(O)... | [
0.12797123193740845,
0.12795192003250122,
0.12745779752731323,
0.12583690881729126,
0.12504561245441437,
0.12480363249778748,
0.12268578261137009,
0.1219310536980629,
0.12078791856765747,
0.12031174451112747,
0.11939637362957001,
0.11876240372657776,
0.11809694021940231,
0.1175114214420318... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,830 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 338 | 5,352 | 0.061897 | C#CCc1cc(C(N)=O)cc(C(N)=O)c1 | 0.093499 | [
"C#CCc1cc(C(N)=O)cc(C(N)=O)c1",
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"COc1cc(C(N)=O)nc2ccccc12",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"Cc1ccc(C=C(C#N)C(N)=O)c(O)c1",
"COc1c(C(N)=O)ccc2cccnc12",
"Cc1ccc(O)c(C=C(C#N)C(N)=O)c1",... | [
0.09349898993968964,
0.0921517014503479,
0.09138777107000351,
0.0882740393280983,
0.08769335597753525,
0.08639590442180634,
0.08616004884243011,
0.08614702522754669,
0.08530313521623611,
0.08523713052272797,
0.0847177654504776,
0.08414815366268158,
0.08393034338951111,
0.08389066159725189,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,831 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 335 | 5,352 | 0.101753 | N#CNC(=O)C=C(O)Cc1ccccc1 | 0.148864 | [
"N#CNC(=O)C=C(O)Cc1ccccc1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"COc1cccc(NC=C(C#N)C=O)c1",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"N#CCOC(OCC#N)c1ccccc1",
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(=C... | [
0.14886361360549927,
0.1448751986026764,
0.14339560270309448,
0.14250698685646057,
0.14074821770191193,
0.1406254768371582,
0.14050588011741638,
0.13955150544643402,
0.13845258951187134,
0.13843265175819397,
0.13826580345630646,
0.13800594210624695,
0.13691064715385437,
0.13669562339782715... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,832 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H-H2O]+ | null | null | 185.07094 | 45 | null | null | 366 | 5,352 | 0.067761 | C#CCc1cc(C(N)=O)cc(C(N)=O)c1 | 0.099972 | [
"C#CCc1cc(C(N)=O)cc(C(N)=O)c1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"N#Cc1cccc(OCCCO)c1C#N",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"COc1cc(C(N)=O)nc2ccccc12",
"Cc1ccc(C=C(C#N)C(N)=O)c(O)c1",
"Cc1ccc(O)c(C=C(C#N)C(N)=O)c1",
"COc1c(C(N)=O)ccc2cccnc12",... | [
0.0999719500541687,
0.09877447783946991,
0.09657245129346848,
0.09500245004892349,
0.09460240602493286,
0.09459256380796432,
0.09410931169986725,
0.09406900405883789,
0.09264835715293884,
0.09264197945594788,
0.09131767600774765,
0.09119047224521637,
0.09108798205852509,
0.0903589054942131... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,833 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,572 | 5,352 | 0.021533 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.13651 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"Cc1cc2c(N)nccc2cc1C(=O)O",
"Cn1cc2c3c1C(=O)C(=O)CC3=NCC2",
"COc1... | [
0.13651007413864136,
0.13587403297424316,
0.13104745745658875,
0.1297968327999115,
0.12934082746505737,
0.12654438614845276,
0.12498271465301514,
0.12488645315170288,
0.12333482503890991,
0.12326689809560776,
0.12305790185928345,
0.1226234883069992,
0.12243153154850006,
0.12208123505115509... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,834 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,499 | 5,352 | 0.052938 | CC(=O)Nn1ccc2ccccc2c1=O | 0.13931 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(C(=O)O)c1cc2ccccc2cn1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"NC(C(=... | [
0.13931000232696533,
0.1347299963235855,
0.13398978114128113,
0.13395726680755615,
0.1326291263103485,
0.13213425874710083,
0.13186785578727722,
0.13169880211353302,
0.1315116286277771,
0.13096103072166443,
0.13013377785682678,
0.13009756803512573,
0.129775270819664,
0.1291680783033371,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,835 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,481 | 5,352 | 0.068315 | CNc1cc2ccccc2nc1C(=O)O | 0.148043 | [
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1nc2ccccc2nc1CC(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"Cc1ncc... | [
0.14804311096668243,
0.14609812200069427,
0.14469493925571442,
0.14398927986621857,
0.14314067363739014,
0.14260005950927734,
0.14207760989665985,
0.14149479568004608,
0.1413901150226593,
0.14084550738334656,
0.14068910479545593,
0.14019006490707397,
0.1391182839870453,
0.1389804184436798,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,836 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 4,524 | 5,352 | 0.037969 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.123577 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"C1=Cc2ccc3ncccc3c2ON1.O",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(C(=O)O)c1ccc2cnccc2c1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2... | [
0.12357677519321442,
0.1174803301692009,
0.11734670400619507,
0.11657935380935669,
0.11582033336162567,
0.11548967659473419,
0.11495265364646912,
0.11485713720321655,
0.11444111168384552,
0.1142798513174057,
0.11393401026725769,
0.11386049538850784,
0.11368249356746674,
0.11332525312900543... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,837 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,636 | 5,352 | 0.06048 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.131768 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3nc[nH]c3c2)CC1",
"O=C(O)C1(c2cnc3cc[nH]c3c2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=C(c1ccc2[nH]c(=O)[nH]c2c1)C1CC1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"NN(C(=O)O)c1cc... | [
0.1317681074142456,
0.12410464137792587,
0.12388081103563309,
0.12221411615610123,
0.12210293859243393,
0.12183898687362671,
0.12183824181556702,
0.12180205434560776,
0.12095127999782562,
0.12042232602834702,
0.1193990558385849,
0.11918143928050995,
0.11917105317115784,
0.11794599145650864... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,838 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,461 | 5,352 | 0.068676 | CNc1cc2ccccc2nc1C(=O)O | 0.148139 | [
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1nc2ccccc2nc1CC(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"Cc1ncc... | [
0.1481393426656723,
0.14608508348464966,
0.1448465883731842,
0.14421051740646362,
0.14325900375843048,
0.1428089141845703,
0.1420259177684784,
0.1415816992521286,
0.14136280119419098,
0.14081186056137085,
0.14063870906829834,
0.14053694903850555,
0.1390610635280609,
0.13900484144687653,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,839 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 4,517 | 5,352 | 0.038244 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.123469 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"C1=Cc2ccc3ncccc3c2ON1.O",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(C(=O)O)c1ccc2cnccc2c1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2... | [
0.12346938252449036,
0.11712037026882172,
0.11695652455091476,
0.1164368987083435,
0.11563867330551147,
0.11543984711170197,
0.114761583507061,
0.11470453441143036,
0.11412330716848373,
0.1138165295124054,
0.113787442445755,
0.11356493085622787,
0.11349077522754669,
0.11319275945425034,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,840 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,626 | 5,352 | 0.059967 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.131548 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3nc[nH]c3c2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=C(O)C1(c2cnc3cc[nH]c3c2)CC1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(c1ccc2[nH]c(=O)[nH]c2c1)C1CC1",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"NN(C(=O)O)c1cc... | [
0.13154810667037964,
0.12375516444444656,
0.1237402856349945,
0.12174723297357559,
0.12167343497276306,
0.12165190279483795,
0.12154927849769592,
0.12143314629793167,
0.120214082300663,
0.12017977982759476,
0.11912036687135696,
0.11889176815748215,
0.1187865138053894,
0.11736639589071274,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,841 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 138 | 5,352 | 0.099543 | N#Cc1cccc(OCCCO)c1C#N | 0.12957 | [
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"N#Cc1ccc(CNCc2ccco2)o1",
"Cc1ccc(COC#N)cc1COC#N",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CCOC(OCC#N)c1ccccc1",
"NNC(=O)c1... | [
0.12957040965557098,
0.12033862620592117,
0.11903113126754761,
0.11817082017660141,
0.11532384157180786,
0.11473838984966278,
0.11372481286525726,
0.11358563601970673,
0.11321254074573517,
0.11235274374485016,
0.11096076667308807,
0.11094866693019867,
0.11078657954931259,
0.110693238675594... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,842 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 65 | 5,352 | 0.110866 | N#Cc1cccc(OCCCO)c1C#N | 0.133164 | [
"N#Cc1cccc(OCCCO)c1C#N",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"NNC(=O)c1cc2ccccc2cc1O",
"N#Cc1ccc(CNCc2ccco2)o1",
"NCOC(=O)c1cnc2ccccc2c1",
"NNC(=O)c1ccc2ccccc2c1O",
"NNC(=O)c1ccc2cccc(O)c2c1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"N#Cc1ccc(CNCc2ccoc2)o1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"NCc1cc(C(=O)c2ccoc2... | [
0.13316403329372406,
0.12703293561935425,
0.12590086460113525,
0.12528683245182037,
0.12397178262472153,
0.12354668974876404,
0.12271939218044281,
0.12234516441822052,
0.12217701971530914,
0.12131087481975555,
0.12127532064914703,
0.12065841257572174,
0.12050855159759521,
0.120416082441806... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,843 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+NH4]+ | null | null | 220.10805 | 60 | null | null | 66 | 5,352 | 0.118392 | N#Cc1cccc(OCCCO)c1C#N | 0.148273 | [
"N#Cc1cccc(OCCCO)c1C#N",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"C=C(C#N)C(=O)ONCc1ccccc1",
"N#Cc1ccc(CNCc2ccco2)o1",
"Cc1ccc(COC#N)cc1COC#N",
"N#CCOC(OCC#N)c1ccccc1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"N#Cc1ccc(CNCc2ccoc2)o1",
"N#CC(=CCO)C(=... | [
0.14827261865139008,
0.1357509195804596,
0.13413727283477783,
0.13411271572113037,
0.13374151289463043,
0.1321888267993927,
0.13045494258403778,
0.12985463440418243,
0.1270325779914856,
0.1269465982913971,
0.1268068253993988,
0.12656691670417786,
0.12553778290748596,
0.12528839707374573,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,844 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+NH4]+ | null | null | 220.10805 | 30 | null | null | 77 | 5,352 | 0.116165 | NNC(=O)c1cc2ccccc2cc1O | 0.133686 | [
"NNC(=O)c1cc2ccccc2cc1O",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"N#Cc1cccc(OCCCO)c1C#N",
"NNC(=O)c1ccc2ccccc2c1O",
"N#Cc1ccc(CNCc2ccco2)o1",
"NCOC(=O)c1cnc2ccccc2c1",
"NCc1cc(C(=O)c2ccoc2)ccn1",
"NNC(=O)c1ccc2cccc(O)c2c1",
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"NNC(=O)c1ccc2c(O)cccc2c1",
"NCc1cc(C(=O)c2c... | [
0.13368627429008484,
0.13350138068199158,
0.13301542401313782,
0.13128958642482758,
0.13112568855285645,
0.13093166053295135,
0.12970513105392456,
0.12952545285224915,
0.12889689207077026,
0.12872010469436646,
0.12867951393127441,
0.12839099764823914,
0.12837521731853485,
0.127366811037063... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,845 | test | O=C(O)c1cccn1Cc1ccncc1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 79 | 5,352 | 0.107626 | NNC(=O)c1cc2ccccc2cc1O | 0.127539 | [
"NNC(=O)c1cc2ccccc2cc1O",
"N#Cc1cccc(OCCCO)c1C#N",
"NNC(=O)c1ccc2ccccc2c1O",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"NCOC(=O)c1cnc2ccccc2c1",
"NNC(=O)c1ccc2cccc(O)c2c1",
"N#Cc1ccc(CNCc2ccco2)o1",
"NNC(=O)c1ccc2c(O)cccc2c1",
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"NCc1cc(C(=O)c2ccoc2)ccn1",
"N#Cc1ccc(CNCc2c... | [
0.12753891944885254,
0.1266595423221588,
0.12518808245658875,
0.12446419149637222,
0.1233929693698883,
0.12273801863193512,
0.12178298085927963,
0.12147261202335358,
0.12070652842521667,
0.11934806406497955,
0.11924055218696594,
0.1185293197631836,
0.11816233396530151,
0.1180204227566719,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,846 | test | Cc1nn(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,029 | 5,352 | 0.0985 | CC(=O)Nn1ccc2ccccc2c1=O | 0.148933 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"CN=CC(C=O)c1nc2ccccc2o1",
"CN(c1ccccc... | [
0.14893251657485962,
0.14887431263923645,
0.1480771005153656,
0.1468369960784912,
0.1443711221218109,
0.14406318962574005,
0.14343108236789703,
0.14325854182243347,
0.14258500933647156,
0.1422959566116333,
0.14209425449371338,
0.14191120862960815,
0.1413937211036682,
0.14127683639526367,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.