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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
503,947 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,401 | 5,353 | 0.095251 | CC(=O)Nc1ccc2ncc(O)cc2c1 | 0.156062 | [
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1nc2ncccc2cc1CC(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"COc1ccc(C(=O)n2cccn2)cc1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1ccc(C... | [
0.15606187283992767,
0.15434986352920532,
0.15397223830223083,
0.1519775390625,
0.15074358880519867,
0.15037839114665985,
0.1496332585811615,
0.1494770646095276,
0.14934436976909637,
0.14933352172374725,
0.14854831993579865,
0.1475721299648285,
0.1473185122013092,
0.14722563326358795,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,948 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 2,934 | 5,353 | 0.082573 | COc1ccc2c(c1)OCn1ccnc1-2 | 0.159821 | [
"COc1ccc2c(c1)OCn1ccnc1-2",
"Cc1cc(C(=O)NO)c2ccccc2n1",
"COc1cc(C(N)=O)c2ncccc2c1",
"COc1ccc2c(c1)OCc1cn[nH]c1-2",
"COc1cc(NC=O)c2ncccc2c1",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"OCc1cn2c(n1)COc1ccccc1-2",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"c1cncc(C2CNc3cocc3O2)c1",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"COC(=O)... | [
0.159821018576622,
0.1456885039806366,
0.14488857984542847,
0.14398810267448425,
0.14385685324668884,
0.143813356757164,
0.14350436627864838,
0.14265039563179016,
0.1423550546169281,
0.1422758549451828,
0.13913433253765106,
0.13905863463878632,
0.13824795186519623,
0.13784873485565186,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,949 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 3,047 | 5,353 | 0.076661 | COc1ccc2c(c1)OCn1ccnc1-2 | 0.159557 | [
"COc1ccc2c(c1)OCn1ccnc1-2",
"OCc1cn2c(n1)COc1ccccc1-2",
"Cc1cc(C(=O)NO)c2ccccc2n1",
"COc1ccc2c(c1)OCc1cn[nH]c1-2",
"COc1cc(NC=O)c2ncccc2c1",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"c1cncc(C2CNc3cocc3O2)c1",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"COc1cc(C(N)=O)c2ncccc2c1",
"COC(=O)... | [
0.15955740213394165,
0.14322936534881592,
0.14241662621498108,
0.14114414155483246,
0.14109760522842407,
0.14081144332885742,
0.1403452754020691,
0.1400984227657318,
0.13938097655773163,
0.13933849334716797,
0.13616350293159485,
0.13596123456954956,
0.13542234897613525,
0.1351199746131897,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,950 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+NH4]+ | null | null | 220.10805 | 60 | null | null | 4,667 | 5,353 | 0.0579 | COc1ccc2c(C(N)=O)nccc2c1 | 0.130239 | [
"COc1ccc2c(C(N)=O)nccc2c1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"COc1cc(C(N)=O)c2ncccc2c1",
"Cc1ccc2[nH]cc(C(=O)C(N)=O)c2c1",
"CON1c2ccccc2C=C(C#N)C1O",
"NCC(=O)c1ccc2cccc(O)c2n1",
"C=C(O)c1nc2ccccc2c(=O)n1C",
"Cc1ccc2oc(=N)c(C(N)=O)cc2c1",
"COC(=O)C#Cc1ccc2c(c1)NCN2",
"Cc1ccc2cc(C(N)=O)c(=N)oc2c1",
"... | [
0.13023938238620758,
0.1273704171180725,
0.12704041600227356,
0.12672865390777588,
0.12625928223133087,
0.12590429186820984,
0.12548571825027466,
0.12435521930456161,
0.12426634132862091,
0.12401530146598816,
0.12374036014080048,
0.12349068373441696,
0.12327907979488373,
0.1232340633869171... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,951 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+NH4]+ | null | null | 220.10805 | 30 | null | null | 4,311 | 5,353 | 0.070213 | CC(=O)Nn1ccc2ccccc2c1=O | 0.143089 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"NC(C(=O)O)c1cc2ccccc2cn1",
"COc1cc(NC=O)c2ncccc2c1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"Cc1cc(C(=O)NO)c2ccccc2n1",
"NC(=O)Cc1ccc2ccccn2c1=O",
"Cc1nccc(C(=O)Cc2ccoc2)n1",
"CC(C(=O)O)c1cnc2ccccc2n1",
"Cc1ccc(NN2C(=O)C=CC2=O)cc1",
"NC(C(=O)O)c1ccc2ccncc2c1",
"NC(=O)COc1ccc2ncc... | [
0.14308886229991913,
0.13373878598213196,
0.13373708724975586,
0.13127654790878296,
0.13108840584754944,
0.13102105259895325,
0.1295257806777954,
0.12936916947364807,
0.1287102848291397,
0.12860938906669617,
0.1285821795463562,
0.12856149673461914,
0.12853297591209412,
0.12835192680358887,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,952 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 3,981 | 5,353 | 0.050224 | COc1ccc2c(c1)OCn1ccnc1-2 | 0.140464 | [
"COc1ccc2c(c1)OCn1ccnc1-2",
"COc1cc(OC)c2cnc3ccc1n32",
"CNOC(=O)c1ccc2ncccc2c1",
"OCc1cn2c(n1)COc1ccccc1-2",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"c1ccc(C2CNc3cocc3O2)nc1",
"c1cncc(C2CNc3cocc3O2)c1",
"OCc1nc2c([nH]1)COc1ccccc1-2",
"COc1cc(NC=O)c2ncccc2c1",
"Cc1cc(C(=O)NO)c2ccccc2n1",
"O=C=NCc1ccccc1C1=NC... | [
0.1404641568660736,
0.1300508975982666,
0.12996581196784973,
0.12721052765846252,
0.12357919663190842,
0.12334056198596954,
0.12323404848575592,
0.12233448028564453,
0.12057814002037048,
0.12011200934648514,
0.11987069249153137,
0.11875879764556885,
0.11796877533197403,
0.11784312129020691... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,953 | test | Cn1nc(C(=O)O)cc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 3,092 | 5,352 | 0.06311 | COC(=O)C=C(C#N)c1ccc(N)cc1 | 0.149096 | [
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#Cc1cccc(OCCCO)c1C#N",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"COc1cccc(NC=C(C#N)C=O)c1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"Cn1ccc... | [
0.14909636974334717,
0.14615707099437714,
0.1461404263973236,
0.14476247131824493,
0.14418882131576538,
0.14374160766601562,
0.14244580268859863,
0.14210839569568634,
0.14141234755516052,
0.14005036652088165,
0.13955630362033844,
0.13955622911453247,
0.1394670605659485,
0.1389138102531433,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,954 | test | Cn1nc(C(=O)O)cc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 3,138 | 5,352 | 0.050296 | N#Cc1cccc(OCCCO)c1C#N | 0.14227 | [
"N#Cc1cccc(OCCCO)c1C#N",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"COc1cccc(NC=C(C#N)C=O)c1",
"N#CC... | [
0.14226964116096497,
0.14106565713882446,
0.1405196338891983,
0.1385524570941925,
0.13820257782936096,
0.13680173456668854,
0.1366131603717804,
0.13633768260478973,
0.13600590825080872,
0.13571852445602417,
0.1355419009923935,
0.1349077969789505,
0.13357532024383545,
0.13279086351394653,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,955 | test | Cn1nc(C(=O)O)cc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 2,447 | 5,352 | 0.069605 | N#Cc1cccc(OCCCO)c1C#N | 0.129375 | [
"N#Cc1cccc(OCCCO)c1C#N",
"N#Cc1ccc(CNCc2ccco2)o1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"NNC(=O)c1cc2ccccc2cc1O",
"NNC(=O)c1ccc2cccc(O)c2c1",
"N#Cc1ccc(CNCc2ccoc2)o1",
"NNC(=O)c1ccc2ccccc2c1O",
"NCOC(=O)c1cnc2ccccc2c1",
"C=C(C#N)C(=O)ONCc... | [
0.12937521934509277,
0.12346518784761429,
0.12311896681785583,
0.12210451811552048,
0.12206129729747772,
0.12140833586454391,
0.12138254195451736,
0.12065311521291733,
0.12028741836547852,
0.1196787878870964,
0.11919158697128296,
0.1189999058842659,
0.118149533867836,
0.11777104437351227,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,956 | test | Cn1nc(C(=O)O)cc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 3,649 | 5,352 | 0.034529 | N#CNC(=O)C=C(O)Cc1ccccc1 | 0.149821 | [
"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",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"COc1cccc(NC=C(C#N)C=O)c1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"N#CC(=CNCc1ccccc1)C(=O)O",
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CC... | [
0.1498214602470398,
0.14767098426818848,
0.14492076635360718,
0.14473460614681244,
0.14387144148349762,
0.14325714111328125,
0.14294199645519257,
0.1411258578300476,
0.1410733312368393,
0.14085640013217926,
0.1402118057012558,
0.1401376575231552,
0.13957461714744568,
0.13853345811367035,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,957 | test | Cn1nc(C(=O)O)cc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 45 | null | null | 2,294 | 5,352 | 0.070226 | N#Cc1cccc(OCCCO)c1C#N | 0.126113 | [
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"N#Cc1ccc(CNCc2ccco2)o1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"NNC(=O)c1ccc2cccc(O)c2c1",
"N#Cc1ccc(CNCc2ccoc2)o1",
"NCc1cc(C(=O)c2ccoc2)ccn1",
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"NCc1cc(C(=O)c2ccco2)ccn1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"NCC(=O)c1c... | [
0.12611277401447296,
0.12205399572849274,
0.12152373790740967,
0.12088274210691452,
0.11984984576702118,
0.11922387778759003,
0.11904706805944443,
0.11889009177684784,
0.11749956011772156,
0.11726830899715424,
0.11693200469017029,
0.1165432333946228,
0.1162201315164566,
0.11583167314529419... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,958 | test | Cn1nc(C(=O)O)cc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,009 | 5,352 | 0.13072 | O=C(c1ccccc1)C(O)n1cccn1 | 0.188502 | [
"O=C(c1ccccc1)C(O)n1cccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"O=C(Cc1ccc(O)cc1)n1ccnc1",
"O=C(Cc1ccc(O)cc1)n1cccn1",
"O=C(c1ccccc1)C(O)n1ccnc1",
"CC(=Cc1cn2ccccc2n1)C(=O)O",
"COc1cccc(C(=O)n2cccn2)c1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc... | [
0.18850228190422058,
0.18734155595302582,
0.18687991797924042,
0.18653863668441772,
0.1860116720199585,
0.1854824721813202,
0.18526561558246613,
0.18445450067520142,
0.18391665816307068,
0.18370802700519562,
0.18311457335948944,
0.18291515111923218,
0.18272742629051208,
0.1821286529302597,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,959 | test | Cn1nc(C(=O)O)cc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,013 | 5,352 | 0.111589 | CC(=O)Nn1ccc2ccccc2c1=O | 0.168376 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"O=C(c1ccccc1)C(O)n1cccn1",
"O=C(c1ccccc1)C(O)n1ccnc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"O=C(O)CCc1ccc2cccnc2n1",
"CNc1cc2ccccc2nc1C(=O)O",
"O=C(O)CCc1ccc2cnccc2n1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CN=CC(C=O)c1nc2ccccc2o1",
"COc1cccc(C(=O)n2ccnc... | [
0.16837561130523682,
0.16429953277111053,
0.16172099113464355,
0.160357266664505,
0.16021768748760223,
0.1601305603981018,
0.1599753499031067,
0.15953105688095093,
0.15950947999954224,
0.15924300253391266,
0.1591486632823944,
0.15881609916687012,
0.15849390625953674,
0.15841707587242126,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,960 | test | Cn1nc(C(=O)O)cc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,340 | 5,352 | 0.132092 | Oc1occc1C=NCc1ccccn1 | 0.192559 | [
"Oc1occc1C=NCc1ccccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1cccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccccc1C(=O)n1ccnc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"O=C(Cc1ccc(O)cc1)n1cccn1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1... | [
0.19255931675434113,
0.19237647950649261,
0.192125141620636,
0.19210311770439148,
0.1907760500907898,
0.19022433459758759,
0.18956413865089417,
0.18932762742042542,
0.18922662734985352,
0.18916843831539154,
0.18823352456092834,
0.18785017728805542,
0.18752692639827728,
0.18705369532108307,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,961 | test | Cn1nc(C(=O)O)cc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,147 | 5,352 | 0.044018 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.125784 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"COc1cc(OC)c2cnc3ccc1n32",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"c1ccc(C2CNc3cocc3O2)nc1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(=O)Nc1ccc2c(O)... | [
0.12578365206718445,
0.12360312044620514,
0.12240620702505112,
0.1200779527425766,
0.11984506249427795,
0.1189209371805191,
0.11881760507822037,
0.11774662137031555,
0.1170201450586319,
0.1164303570985794,
0.11605444550514221,
0.11549802124500275,
0.11534757167100906,
0.11490575224161148,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,962 | test | Cn1nc(C(=O)O)cc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,356 | 5,352 | 0.131028 | C=CC(=O)NCc1nc2ccccc2o1 | 0.19184 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"Oc1occc1C=NCc1ccccn1",
"COc1ccccc1C(=O)n1cccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"O=C(Cc1ccc(O)cc1)n1cccn1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccccc1C(=O)n1ccnc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1... | [
0.19184044003486633,
0.19164663553237915,
0.19144146144390106,
0.19128549098968506,
0.19003774225711823,
0.18929649889469147,
0.18870872259140015,
0.188639298081398,
0.18847891688346863,
0.188237726688385,
0.18737223744392395,
0.1869312822818756,
0.18689478933811188,
0.18656180799007416,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,963 | test | Cn1nc(C(=O)O)cc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,137 | 5,352 | 0.043987 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.125184 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"COc1cc(OC)c2cnc3ccc1n32",
"Nc1cccc(NC(=O)c2ccco2)c1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"c1ccc(C2CNc3cocc... | [
0.12518365681171417,
0.12401962280273438,
0.12322509288787842,
0.12012585997581482,
0.11963444948196411,
0.1192377358675003,
0.11828014254570007,
0.1180344671010971,
0.11675405502319336,
0.11591287702322006,
0.11583541333675385,
0.1156429648399353,
0.1155121773481369,
0.1152392253279686,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,964 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,747 | 5,353 | 0.137858 | C=CC(=O)NCc1nc2ccccc2o1 | 0.188728 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1cccc(C(=O)n2ccnc2)c1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"COc1ccccc1C(=O)n1cccn1",
"C=CCOC(=... | [
0.1887281835079193,
0.18727067112922668,
0.18643374741077423,
0.18577103316783905,
0.1853518784046173,
0.18472285568714142,
0.18449805676937103,
0.1842876374721527,
0.18375085294246674,
0.18361620604991913,
0.1834057867527008,
0.18330392241477966,
0.18319103121757507,
0.18239571154117584,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,965 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,604 | 5,353 | 0.134386 | CNc1cc2ccccc2nc1C(=O)O | 0.184575 | [
"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",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"O=C(c1ccccc1)C(O)n1cccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=CC... | [
0.184574693441391,
0.18312819302082062,
0.18129104375839233,
0.1803002655506134,
0.17925482988357544,
0.17913144826889038,
0.178469717502594,
0.178457111120224,
0.17835746705532074,
0.17694059014320374,
0.17611683905124664,
0.17592257261276245,
0.17577660083770752,
0.17555853724479675,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,966 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 1,327 | 5,353 | 0.136074 | C=C(C)C(=O)Oc1nc2ccccc2[nH]1 | 0.176001 | [
"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",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"O=C(c1ccccc1)C(O)n1cccn1",
"CNc1cc2ccccc2nc1C(=O)O",
"O=C(Cc1ccc(O)cc1)n1ccnc1",
"C=C(NC=O)c1cc2c(O)cccc2[nH]1",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
... | [
0.17600147426128387,
0.17501243948936462,
0.17442983388900757,
0.17424708604812622,
0.17417484521865845,
0.17396216094493866,
0.17393484711647034,
0.17367061972618103,
0.17349474132061005,
0.17285674810409546,
0.17227855324745178,
0.17208755016326904,
0.1720714569091797,
0.1719612777233123... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,967 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,158 | 5,353 | 0.120251 | CNc1cc2ccccc2nc1C(=O)O | 0.182912 | [
"CNc1cc2ccccc2nc1C(=O)O",
"COc1cccc(C(=O)n2cccn2)c1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1ccccc1C(=O)n1cccn1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"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... | [
0.18291153013706207,
0.18208804726600647,
0.18183502554893494,
0.18151384592056274,
0.18110181391239166,
0.18109260499477386,
0.18027828633785248,
0.1794874668121338,
0.1779206395149231,
0.1778363287448883,
0.1755145639181137,
0.17539305984973907,
0.1746697723865509,
0.1736040860414505,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,968 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+H]+ | null | null | 203.0815 | 15 | null | null | 1,248 | 5,353 | 0.128198 | O=C(O)CCc1ccc2cnccc2n1 | 0.164777 | [
"O=C(O)CCc1ccc2cnccc2n1",
"O=C(O)CCc1ncc2ccccc2n1",
"O=C(O)CCc1ccc2cccnc2n1",
"O=C(O)NCc1ccc2ccccc2n1",
"O=C(O)NCc1ccc2ncccc2c1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"O=C(c1ccccc1)C(O)n1cccn1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"O=C(c1ccccc1)C(O)n1ccnc1",
"C=C(NC=O)c1ccc2[nH]c(O)cc2c1",
"C=C(C(=O)OC)c1c... | [
0.1647774875164032,
0.16472461819648743,
0.16467812657356262,
0.1645439863204956,
0.16391471028327942,
0.16327007114887238,
0.16288256645202637,
0.16232648491859436,
0.1620420664548874,
0.16177621483802795,
0.16172894835472107,
0.16155794262886047,
0.1614547073841095,
0.16139571368694305,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,969 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,187 | 5,353 | 0.140363 | O=C(O)NCc1ccc2ccccc2n1 | 0.177478 | [
"O=C(O)NCc1ccc2ccccc2n1",
"C=C(NC=O)c1cc2c(O)cccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
"O=C(C(O)c1ccccc1)n1ccnc1",
"O=C(c1ccccc1)C(O)n1cccn1",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"O=C(Nc1ccc(O)cc1)c1cc[nH]c1",
"C=C(NC=O)c1ccc2[nH]c(O)cc2c1",
"O=C(O)CCc1ncc2ccccc2n1",
"... | [
0.17747759819030762,
0.176984041929245,
0.17567946016788483,
0.17557057738304138,
0.17551104724407196,
0.17547635734081268,
0.175439715385437,
0.1754225492477417,
0.17531466484069824,
0.17528560757637024,
0.17517724633216858,
0.17511801421642303,
0.1747995913028717,
0.17467546463012695,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,970 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,158 | 5,353 | 0.12026 | CNc1cc2ccccc2nc1C(=O)O | 0.182916 | [
"CNc1cc2ccccc2nc1C(=O)O",
"COc1cccc(C(=O)n2cccn2)c1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1ccccc1C(=O)n1cccn1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"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... | [
0.18291610479354858,
0.18209490180015564,
0.1818399578332901,
0.1815197765827179,
0.18110673129558563,
0.1810987889766693,
0.18028417229652405,
0.1794951856136322,
0.17792630195617676,
0.1778428554534912,
0.17552132904529572,
0.17539992928504944,
0.17467671632766724,
0.1736125349998474,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,971 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,192 | 5,353 | 0.139907 | O=C(O)NCc1ccc2ccccc2n1 | 0.177354 | [
"O=C(O)NCc1ccc2ccccc2n1",
"C=C(NC=O)c1cc2c(O)cccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"O=C(C(O)c1ccccc1)n1ccnc1",
"O=C(Nc1ccc(O)cc1)c1cc[nH]c1",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
"O=C(c1ccccc1)C(O)n1cccn1",
"O=C(O)CCc1ncc2ccccc2n1",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"O=C(O)NCc1ccc2ncccc2c1",
"C=C(NC... | [
0.17735446989536285,
0.17668840289115906,
0.17531093955039978,
0.17528323829174042,
0.1752399504184723,
0.1752369999885559,
0.17516787350177765,
0.17506267130374908,
0.1750514656305313,
0.17501799762248993,
0.17497853934764862,
0.17486010491847992,
0.17448602616786957,
0.17445875704288483,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,972 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 385 | 5,353 | 0.116124 | Cc1cc2cccnc2c(N)c1C(=O)O | 0.15704 | [
"Cc1cc2cccnc2c(N)c1C(=O)O",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1ccc2cc(C(N)=O)c(=N)oc2c1",
"NC(=O)C1=Cc2cc(C(N)=O)ccc2C1",
"C=C(N)c1cnc2cc(O)c(O)cc2c1",
"Cc1ccc2[nH]cc(C(N)=O)c(=O)c2c1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"COc1cc2ncccc2cc1C(N)=O",
"CC(=O)c1cc2ccccc2n(O)c1=N",
... | [
0.15703977644443512,
0.15162967145442963,
0.14573125541210175,
0.1451314091682434,
0.14386990666389465,
0.143222376704216,
0.14309309422969818,
0.14221608638763428,
0.14209255576133728,
0.14086589217185974,
0.14076977968215942,
0.14054913818836212,
0.13970810174942017,
0.13881909847259521,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,973 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 546 | 5,353 | 0.099797 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.140314 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CC(=O)c1nc2ccc(C)cc2c(=O)[nH]1",
"Cn1cc2c3c1C(=O)C(=O)CC3=NCC2",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"c1ncc2ccc(OCC3CO3)cc2n1",
... | [
0.14031395316123962,
0.13514672219753265,
0.13477823138237,
0.13223841786384583,
0.13023638725280762,
0.1293085515499115,
0.12879829108715057,
0.12866297364234924,
0.12863320112228394,
0.12804335355758667,
0.12751924991607666,
0.12692774832248688,
0.12676075100898743,
0.12641723453998566,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,974 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+NH4]+ | null | null | 220.10805 | 60 | null | null | 1,093 | 5,353 | 0.133543 | Cc1cc2cc(N)ccc2nc1C(=O)O | 0.180085 | [
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"C=C(CC(=O)O)c1ccc2nc[nH]c2c1",
"CC(=O)Nc1ccc2[nH]ccc(=O)c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1"... | [
0.18008451163768768,
0.17941588163375854,
0.17928466200828552,
0.1764879822731018,
0.1756005734205246,
0.1748054027557373,
0.1742956042289734,
0.17423801124095917,
0.1737333983182907,
0.1735674887895584,
0.17298057675361633,
0.17215457558631897,
0.17179933190345764,
0.17128199338912964,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,975 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+NH4]+ | null | null | 220.10805 | 30 | null | null | 480 | 5,353 | 0.081751 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.122268 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"CC(=O)c1nc2cc(C)ccc2c(=O)[nH]1",
"CC(=O)c1nc2ccc(C)cc2c(=O)[nH]1",
"CC(=O)c1nc2c(C)cccc2c(=O)[nH]1",
"NC(=O)Cc1cc2ccccc2c(=O)[nH]1",
"C=C(C)c1nc2c(C(=O)O)cccc2[nH]1",
"CC(C=O)C(=O)c... | [
0.12226751446723938,
0.11446267366409302,
0.11425693333148956,
0.11277275532484055,
0.1123778223991394,
0.11165185272693634,
0.10998177528381348,
0.10972143709659576,
0.10864640772342682,
0.10617508739233017,
0.10584914684295654,
0.10575226694345474,
0.1057213693857193,
0.10538710653781891... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,976 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 1,417 | 5,353 | 0.056139 | NC(=O)Nc1ccc2c(O)cccc2c1 | 0.114832 | [
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1cc2ccccc2cc1O",
"O=C(O)C1(c2cnc3cc[nH]c3c2)CC1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"CCCC(=O)c1ccc2c(c1)=NC(=O)N=2",
"O=C(O)C1(c2ccc3nc[n... | [
0.11483156681060791,
0.10786721110343933,
0.10545594990253448,
0.10525500029325485,
0.10266639292240143,
0.10175776481628418,
0.10025517642498016,
0.09858118742704391,
0.09837847203016281,
0.0983269140124321,
0.09652606397867203,
0.09565593302249908,
0.09557169675827026,
0.0953386798501014... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,977 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+NH4]+ | null | null | 220.10805 | 60 | null | null | 1,137 | 5,353 | 0.12994 | Cc1cc2cc(N)ccc2nc1C(=O)O | 0.17759 | [
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=C(CC(=O)O)c1ccc2nc[nH]c2c1",
"CC(=O)Nc1ccc2[nH]ccc(=O)c2c1"... | [
0.17758992314338684,
0.17688214778900146,
0.17660264670848846,
0.17475739121437073,
0.17339593172073364,
0.17272812128067017,
0.17211952805519104,
0.1720852553844452,
0.17203357815742493,
0.17163820564746857,
0.17046663165092468,
0.1699468493461609,
0.1689717024564743,
0.16894446313381195,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,978 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+NH4]+ | null | null | 220.10805 | 30 | null | null | 565 | 5,353 | 0.076343 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.117316 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"CC(=O)c1nc2cc(C)ccc2c(=O)[nH]1",
"CC(=O)c1nc2ccc(C)cc2c(=O)[nH]1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"CC(=O)c1nc2c(C)cccc2c(=O)[nH]1",
"NC(=O)Cc1cc2ccccc2c(=O)[nH]1",
"C=C(C)c1nc2c(C(=O)O)cccc2[nH]1",
"NC(=O)Nc1ccc2... | [
0.11731623113155365,
0.11072432994842529,
0.11032427847385406,
0.1092461496591568,
0.10857076942920685,
0.10788594186306,
0.10694540292024612,
0.10657981783151627,
0.10536579042673111,
0.10440962761640549,
0.1036052256822586,
0.10333406180143356,
0.10190293192863464,
0.10160373151302338,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,979 | test | Cc1c(C)nc2cc(C(=O)O)ccc2n1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 1,705 | 5,353 | 0.049144 | NC(=O)Nc1ccc2c(O)cccc2c1 | 0.111461 | [
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(=O)Nc1cc2ccccc2cc1O",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"O=C(O)C1(c2cnc3cc[nH]c3c2)CC1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=C(O)C1(c2ccc3nc[n... | [
0.11146066337823868,
0.10581006109714508,
0.10526756942272186,
0.10323784500360489,
0.10105060786008835,
0.10056374967098236,
0.09927241504192352,
0.0980185940861702,
0.09721134603023529,
0.09526510536670685,
0.094901904463768,
0.0943099856376648,
0.09413949400186539,
0.09403251856565475,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,980 | test | Cc1cc(Oc2c[nH]c(=O)nc2)ccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 587 | 5,353 | 0.122202 | CC(=O)Nn1ccc2ccccc2c1=O | 0.156088 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1nc2ncccc2cc1CC(=O)O",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"COc1cc2... | [
0.15608848631381989,
0.15372169017791748,
0.15309225022792816,
0.152991384267807,
0.15163181722164154,
0.1515074074268341,
0.15081962943077087,
0.14962777495384216,
0.1492161601781845,
0.14877429604530334,
0.14858682453632355,
0.14830473065376282,
0.14794719219207764,
0.14744317531585693,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,981 | test | Cc1cc(Oc2c[nH]c(=O)nc2)ccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 586 | 5,353 | 0.10777 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.145615 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1cccc2c1Oc1nc[nH]c1C2",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"CC(=O)... | [
0.14561466872692108,
0.14009453356266022,
0.14003458619117737,
0.13863714039325714,
0.13823218643665314,
0.1380625069141388,
0.13562512397766113,
0.13508960604667664,
0.1349191665649414,
0.13480901718139648,
0.13469210267066956,
0.13429303467273712,
0.13413216173648834,
0.13396477699279785... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,982 | test | Cc1cc(Oc2c[nH]c(=O)nc2)ccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 604 | 5,353 | 0.119488 | CNc1cc2ccccc2nc1C(=O)O | 0.15961 | [
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1cccc(C(=O)n2cccn2)c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)Nc1ccc2... | [
0.1596096009016037,
0.1591154932975769,
0.15863284468650818,
0.15743041038513184,
0.15666918456554413,
0.1558329164981842,
0.15531383454799652,
0.15530554950237274,
0.15452246367931366,
0.15413929522037506,
0.15368330478668213,
0.15352098643779755,
0.15330101549625397,
0.15329082310199738,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,983 | test | Cc1cc(Oc2c[nH]c(=O)nc2)ccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,757 | 5,353 | 0.062371 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.13489 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"c1ccc(C2CNc3cocc3O2)nc1",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"C1=Cc2ccc3ncccc3c2ON1.O",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"Cc1c(O)c(C=O)c2nccnc2c1C",
"COc1cc(OC)c2cnc3ccc1n32",
"O=C(O)C1(c2cnc3cc[nH]c3c2)CC1",
"OCc1cn2c(n1)COc1ccccc1-2",
... | [
0.13488981127738953,
0.1313726007938385,
0.12990806996822357,
0.12586389482021332,
0.12583817541599274,
0.12457694858312607,
0.12389400601387024,
0.12350360304117203,
0.12349742650985718,
0.12320242822170258,
0.12273763120174408,
0.12269420921802521,
0.12167776376008987,
0.1210547536611557... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,984 | test | Cc1cc(Oc2c[nH]c(=O)nc2)ccc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 385 | 5,353 | 0.116949 | Cc1ccc2nc3n(c(=O)c2c1)OCC3 | 0.15005 | [
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"CC(=O)Nc1ccc2[nH]ccc(=O)c2c1",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"CC(... | [
0.15004950761795044,
0.14773280918598175,
0.1476989984512329,
0.14764121174812317,
0.14655077457427979,
0.14444085955619812,
0.14439059793949127,
0.14380908012390137,
0.14379586279392242,
0.1432620882987976,
0.14263202250003815,
0.1424165815114975,
0.14216354489326477,
0.14133328199386597,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,985 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 5,109 | 5,353 | 0.009438 | Cc1cc(N)cc(C=C(C#N)C(=O)O)c1 | 0.126237 | [
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"Cc1ccc(O)c(C=C(C#N)C(N)=O)c1",
"CC1CC(=O)C(C=C(C#N)C#N)=C(O)C1",
"C=CCN1C(=O)C(=C)C(C)=C(C#N)C1=O",
"Cc1cc(O)cc(C=C(C#N)C(N)=O)c1",
"C#CCN1C=CC(C(=... | [
0.12623709440231323,
0.12549176812171936,
0.12127162516117096,
0.12065569311380386,
0.11907435953617096,
0.11799977719783783,
0.11731502413749695,
0.11654622852802277,
0.11625290662050247,
0.11594845354557037,
0.11576758325099945,
0.11549297720193863,
0.11425253748893738,
0.113634198904037... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,986 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 5,124 | 5,353 | 0.009436 | Cc1cc(N)cc(C=C(C#N)C(=O)O)c1 | 0.128522 | [
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"Cc1ccc(O)c(C=C(C#N)C(N)=O)c1",
"CC1CC(=O)C(C=C(C#N)C#N)=C(O)C1",
"C=CCN1C(=O)C(=C)C(C)=C(C#N)C1=O",
"C#CCN1C=CC(C(=O)OC)=C(C#N)C1",
"Cc1cc(C=C(C#N)... | [
0.12852171063423157,
0.12753939628601074,
0.12387596070766449,
0.12384046614170074,
0.12233398854732513,
0.12027829140424728,
0.1193973496556282,
0.11928026378154755,
0.11863844841718674,
0.1184644028544426,
0.11831356585025787,
0.11829615384340286,
0.11638281494379044,
0.1154172271490097,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,987 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 3,630 | 5,353 | 0.02616 | NCC(=O)c1cc2cc(C=O)ccc2[nH]1 | 0.092104 | [
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"C#CCc1cc(C(N)=O)cc(C(N)=O)c1",
"COc1cc(C(N)=O)nc2ccccc12",
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"NNC(=O)c1ccc2cccc(O)c2c1",
"COc1c(C(N)=O)ccc2cccnc12",
"Cc1ccccc1-c1nocc1C(N)=O",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"Cc1ccccc1-c1cc(C(N)=O)on1",
"Cc1c(O... | [
0.09210437536239624,
0.09022139012813568,
0.08997815102338791,
0.08880157768726349,
0.08823259174823761,
0.08714263886213303,
0.0871320441365242,
0.08707474172115326,
0.0856260359287262,
0.08470810949802399,
0.08465582132339478,
0.08416183292865753,
0.08329691737890244,
0.08317236602306366... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,988 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 5,248 | 5,353 | 0.00015 | N#CNC(=O)C=C(O)Cc1ccccc1 | 0.15081 | [
"N#CNC(=O)C=C(O)Cc1ccccc1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"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",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"Cn1ccc(C=CC=C(C#N)C(=O)O)c1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
... | [
0.15081027150154114,
0.14670580625534058,
0.14632803201675415,
0.14537803828716278,
0.1447608321905136,
0.14262142777442932,
0.14246925711631775,
0.14244243502616882,
0.14050807058811188,
0.14047151803970337,
0.14017918705940247,
0.1381911039352417,
0.1376228928565979,
0.1375219225883484,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,989 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H-H2O]+ | null | null | 185.07094 | 45 | null | null | 4,142 | 5,353 | 0.03778 | NCC(=O)c1cc2cc(C=O)ccc2[nH]1 | 0.104802 | [
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"NNC(=O)c1ccc2cccc(O)c2c1",
"Cc1ccccc1-c1nocc1C(N)=O",
"COc1cc(C(N)=O)nc2ccccc12",
"NCC(=O)c1ccc2cccc(O)c2n1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"NNC(=O)c1ccc2ccccc2c1O",
"NNC(=O)c1cc2ccccc2cc1O",
"N#Cc1cccc(OCCCO)c1C#N",
"C#CCc1cc(C(N)=O... | [
0.1048019751906395,
0.10170252621173859,
0.10046139359474182,
0.10040722787380219,
0.09967924654483795,
0.09958001971244812,
0.09861913323402405,
0.098521888256073,
0.09841671586036682,
0.09827891737222672,
0.09763175249099731,
0.09729135781526566,
0.09728708863258362,
0.09728282690048218,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,990 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,280 | 5,353 | 0.087864 | CN1Cc2cc3nc(C=O)oc3cc2C1 | 0.157096 | [
"CN1Cc2cc3nc(C=O)oc3cc2C1",
"c1ncc2ccc(OCC3CO3)cc2n1",
"CC(=O)Nn1c2cccccc-2cc1=O",
"c1ccc2c(c1)OCC(c1ncc[nH]1)O2",
"COc1ccc2ncc(C=O)c(C)c2n1",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"COc1ccc2nccc(C3CO3)c2n1",
"Cn1cc2c3c1C(=O)C(=O)CC3=NCC2",
"CC(=O)c1cc2c(o1)CCc1cn[nH]c1-2",
"COCC12c3n[nH]c(=O)cc3C3C4C1C342",... | [
0.15709593892097473,
0.15668177604675293,
0.15580299496650696,
0.15270766615867615,
0.15238863229751587,
0.15236294269561768,
0.15170001983642578,
0.15149006247520447,
0.15054261684417725,
0.1503143161535263,
0.14888602495193481,
0.1483292579650879,
0.1479923278093338,
0.14790454506874084,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,991 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,384 | 5,353 | 0.100584 | C=CC(=N)c1ccc2oc(=O)n(C)c2c1 | 0.153673 | [
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)Nn1c2cccccc-2cc1=O",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"OCc1cn2c(n1)COc1ccccc1-2",
"Cc1nc2cnccc2c(C(=O)O)c1C",
"Cc1nc2ncccc2c(C(=O)O)c1C",
"COc1ccc2nccc(C3CO3)c2n1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(C(=O)O)c1ccc2cnccc2c1",
"c1ccc(C2CNc3c... | [
0.1536726951599121,
0.1500645875930786,
0.14887869358062744,
0.14826364815235138,
0.14597317576408386,
0.14587189257144928,
0.14578545093536377,
0.14538583159446716,
0.14536327123641968,
0.14503377676010132,
0.14486312866210938,
0.14474236965179443,
0.14470629394054413,
0.14462032914161682... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,992 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 4,267 | 5,353 | 0.072464 | Cc1ccc2nc3n(c(=O)c2c1)OCC3 | 0.165062 | [
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"Cc1cc2c(N)nccc2cc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"Cc1nc2ncccc2cc1CC(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1ccc2cn... | [
0.16506220400333405,
0.16445420682430267,
0.16179148852825165,
0.16150003671646118,
0.1609160155057907,
0.1596609503030777,
0.15941035747528076,
0.1590302586555481,
0.15877795219421387,
0.1586572825908661,
0.15850459039211273,
0.15796375274658203,
0.15752676129341125,
0.157213494181633,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,993 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 382 | 5,353 | 0.083773 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.121712 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1ccc2ccccc2c1O",
"COc1cc(OC)c2cnc3ccc1n32",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"NNC... | [
0.12171215564012527,
0.11483994126319885,
0.1148248016834259,
0.11092978715896606,
0.1109141930937767,
0.11058153212070465,
0.11020451039075851,
0.11019270122051239,
0.10993596166372299,
0.10978496819734573,
0.109208844602108,
0.1089472770690918,
0.1081216037273407,
0.10810311138629913,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,994 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,571 | 5,353 | 0.098156 | Cc1cc2ncc(C(=O)O)nc2cc1C | 0.150747 | [
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"Cc1nc2ccc(C(=O)C3CO3)cc2[nH]1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"CC(C(=O)O)c1ncc2ccccc2n1",
... | [
0.15074670314788818,
0.15030542016029358,
0.1497187316417694,
0.14872387051582336,
0.14851237833499908,
0.14817675948143005,
0.14785894751548767,
0.14768680930137634,
0.14747613668441772,
0.14697487652301788,
0.14696988463401794,
0.14682376384735107,
0.1465444415807724,
0.14627784490585327... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,995 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 4,267 | 5,353 | 0.072427 | Cc1ccc2nc3n(c(=O)c2c1)OCC3 | 0.165027 | [
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"Cc1cc2c(N)nccc2cc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"Cc1nc2ncccc2cc1CC(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1ccc2cn... | [
0.16502726078033447,
0.1643863320350647,
0.16174671053886414,
0.1614345908164978,
0.16085855662822723,
0.1596188098192215,
0.1593654751777649,
0.15898080170154572,
0.158742293715477,
0.15862464904785156,
0.1584552526473999,
0.15791913866996765,
0.1574700027704239,
0.15718568861484528,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,996 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 381 | 5,353 | 0.083702 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.121708 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"COc1cc(OC)c2cnc3ccc1n32",
"NC(=O)Nc1ccc2ccccc2c1O",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"NNC... | [
0.12170827388763428,
0.11482182145118713,
0.11478078365325928,
0.11091995239257812,
0.11082687973976135,
0.11060553789138794,
0.11019229888916016,
0.1101587638258934,
0.10985836386680603,
0.10980028659105301,
0.10909203439950943,
0.1088811457157135,
0.10805150866508484,
0.10803757607936859... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,997 | test | O=c1c2ccccc2nc2C(O)CCn21 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,572 | 5,353 | 0.098172 | Cc1cc2ncc(C(=O)O)nc2cc1C | 0.150768 | [
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"Cc1nc2ccc(C(=O)C3CO3)cc2[nH]1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"NC(C(=O)O)c1ccc2cccnc2c1",
... | [
0.1507682502269745,
0.15032958984375,
0.14973096549510956,
0.14873452484607697,
0.14853456616401672,
0.1481921374797821,
0.14787748456001282,
0.14770984649658203,
0.14748796820640564,
0.14698463678359985,
0.1469845175743103,
0.1468338519334793,
0.14655554294586182,
0.14629018306732178,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,998 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,760 | 5,353 | 0.024607 | N#Cc1cccc(OCCCO)c1C#N | 0.12666 | [
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"N#CCOC(OCC#N)c1ccccc1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"C#CC... | [
0.12666019797325134,
0.12197348475456238,
0.1192178800702095,
0.11902737617492676,
0.11675672233104706,
0.1158522218465805,
0.11536340415477753,
0.11532716453075409,
0.11504214257001877,
0.11232627928256989,
0.11160922050476074,
0.11157132685184479,
0.11120381951332092,
0.11115428805351257... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,999 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,784 | 5,353 | 0.023683 | N#Cc1cccc(OCCCO)c1C#N | 0.125378 | [
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"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",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"C#CC... | [
0.12537823617458344,
0.12118694186210632,
0.11849559843540192,
0.11836116760969162,
0.11597228050231934,
0.11500389873981476,
0.11456885933876038,
0.114209845662117,
0.11390294134616852,
0.11145604401826859,
0.11102960258722305,
0.1107802540063858,
0.1105378121137619,
0.11036209017038345,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,000 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 4,878 | 5,353 | 0.008942 | N#Cc1cccc(OCCCO)c1C#N | 0.099876 | [
"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",
"NNC(=O)c1ccc2cccc(O)c2c1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"Cc1ccc(C=C(C#N)C(N)=O)c(O)c1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",... | [
0.09987565129995346,
0.09697601199150085,
0.09632240980863571,
0.0930958241224289,
0.09238836914300919,
0.09053300321102142,
0.09035036712884903,
0.08979882299900055,
0.08941972255706787,
0.08938021957874298,
0.0887359008193016,
0.08822545409202576,
0.08807266503572464,
0.08790820837020874... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,001 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,432 | 5,353 | 0.045868 | O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1 | 0.151618 | [
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"N#Cc1cccc(OCCCO)c1C#N",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"N#CCOC(OCC#N)c1ccccc1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CC... | [
0.15161782503128052,
0.14836713671684265,
0.14733797311782837,
0.14721962809562683,
0.14548653364181519,
0.145016610622406,
0.1446373164653778,
0.1443738043308258,
0.14368891716003418,
0.1428043395280838,
0.14218708872795105,
0.14211240410804749,
0.1420486718416214,
0.1403038501739502,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,002 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 4,896 | 5,353 | 0.007192 | N#Cc1cccc(OCCCO)c1C#N | 0.096848 | [
"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",
"NNC(=O)c1ccc2cccc(O)c2c1",
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"Cc1ccc(C=C(C#N)C(N)=O)c(O)c1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"COc1c(C(N)=O)ccc2cccnc12",
"... | [
0.09684830904006958,
0.09527461975812912,
0.0937383621931076,
0.09195129573345184,
0.08996093273162842,
0.08904014527797699,
0.08826903998851776,
0.08747851848602295,
0.08737587928771973,
0.08732098340988159,
0.08660228550434113,
0.08624380081892014,
0.0859396755695343,
0.08587777614593506... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,003 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,919 | 5,353 | 0.078934 | CC(=O)Nn1c2cccccc-2cc1=O | 0.164495 | [
"CC(=O)Nn1c2cccccc-2cc1=O",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"COc1ccc2ncc(C=O)c(C)c2n1",
"CN1Cc2cc3nc(C=O)oc3cc2C1",
"c1ncc2ccc(OCC3CO3)cc2n1",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"COc1ccc2nccc(C3CO3)c2n1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"c1ccc2c(c1)OCC(c1ncc[nH]1)O2",
"Cc1ccc2ncc(C=CC(=O)O)n2c1",
"COc1cnc... | [
0.1644953191280365,
0.1608475148677826,
0.16056352853775024,
0.16016265749931335,
0.160018652677536,
0.1592509001493454,
0.15903742611408234,
0.15876370668411255,
0.15580721199512482,
0.15558719635009766,
0.15550562739372253,
0.1553007960319519,
0.15506717562675476,
0.15500296652317047,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,004 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,356 | 5,353 | 0.07311 | C=CC(=N)c1ccc2oc(=O)n(C)c2c1 | 0.151382 | [
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)Nn1c2cccccc-2cc1=O",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"Cc1nc2cnccc2c(C(=O)O)c1C",
"Cc1nc2ncccc2c(C(=O)O)c1C",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(C(=O)O)c1ccc2cnccc2c1",
"COc1ccc2nccc(C3CO3)c2n1",
"OCc1cn2c(n1)COc1ccccc1-2",
"Cc1c(O)c(C=O)... | [
0.15138234198093414,
0.148359015583992,
0.14675670862197876,
0.14563336968421936,
0.14454805850982666,
0.14446432888507843,
0.14430378377437592,
0.14366993308067322,
0.14330577850341797,
0.14285045862197876,
0.14263220131397247,
0.14259347319602966,
0.142393559217453,
0.14219899475574493,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,005 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H]+ | null | null | 203.0815 | 45 | null | null | 4,469 | 5,353 | 0.070481 | NC(C(=O)O)c1cc2ccccc2cn1 | 0.144797 | [
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"NC(C(=O)O)c1ccc2cnccc2c1",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"NC(C(=O)O)c1ccc2ccncc2c1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"C... | [
0.14479705691337585,
0.14356321096420288,
0.14292606711387634,
0.1428481936454773,
0.1424839198589325,
0.14243184030056,
0.14203563332557678,
0.1418740153312683,
0.14165806770324707,
0.14124347269535065,
0.14117716252803802,
0.141012042760849,
0.13969166576862335,
0.13935735821723938,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,006 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,642 | 5,353 | 0.084067 | Cc1ccc2nc3n(c(=O)c2c1)OCC3 | 0.161389 | [
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1cc2c(N)nccc2cc1C(=O)O",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1nc2ncccc2cc1CC(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"Cc1ccc... | [
0.1613888144493103,
0.15990442037582397,
0.1595739722251892,
0.1574127972126007,
0.1562787890434265,
0.1558404415845871,
0.15507817268371582,
0.15495003759860992,
0.1549360156059265,
0.15435080230236053,
0.15400898456573486,
0.1539415419101715,
0.153663769364357,
0.15358620882034302,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,007 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,676 | 5,353 | 0.03549 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.126462 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"O=C(O)C1(c2ccc3nc[nH]c3c2)CC1",
"NC(=O)Nc1cc2ccccc2cc1O",
"CCCC(=O)c1ccc2c(c1)=NC(=O)N=2",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"O=C(O)C1(c2cnc3cc[nH]c3c2)CC1",
... | [
0.12646211683750153,
0.12466627359390259,
0.1216031089425087,
0.11896377056837082,
0.1176157146692276,
0.11692055314779282,
0.1167442798614502,
0.1167246550321579,
0.11672092974185944,
0.11665123701095581,
0.11644092202186584,
0.11642308533191681,
0.11582617461681366,
0.11552268266677856,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,008 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H]+ | null | null | 203.0815 | 45 | null | null | 4,467 | 5,353 | 0.070561 | NC(C(=O)O)c1cc2ccccc2cn1 | 0.144846 | [
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"NC(C(=O)O)c1ccc2cnccc2c1",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"NC(C(=O)O)c1ccc2ccncc2c1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"O=C(... | [
0.14484599232673645,
0.14360561966896057,
0.14303144812583923,
0.14289212226867676,
0.14263229072093964,
0.14254558086395264,
0.1420871615409851,
0.14194899797439575,
0.14172393083572388,
0.14134429395198822,
0.14130988717079163,
0.1411348134279251,
0.1397416740655899,
0.1394718587398529,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,009 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,676 | 5,353 | 0.035503 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.126462 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"O=C(O)C1(c2ccc3nc[nH]c3c2)CC1",
"NC(=O)Nc1cc2ccccc2cc1O",
"CCCC(=O)c1ccc2c(c1)=NC(=O)N=2",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"O=C(O)C1(c2cnc3cc[nH]c3c2)CC1",
... | [
0.12646164000034332,
0.12468209862709045,
0.12162621319293976,
0.11897455900907516,
0.11763274669647217,
0.11693263053894043,
0.11676234006881714,
0.11675852537155151,
0.11674139648675919,
0.11666876077651978,
0.11645469814538956,
0.11644622683525085,
0.11582478880882263,
0.115514889359474... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,010 | test | O=c1c2ccccc2nc2n1CC[C@@H]2O | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,636 | 5,353 | 0.084488 | Cc1ccc2nc3n(c(=O)c2c1)OCC3 | 0.161903 | [
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1cc2c(N)nccc2cc1C(=O)O",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"Cc1nc2ncccc2cc1CC(=O)O",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"Cc1ccc... | [
0.16190321743488312,
0.16042214632034302,
0.16009989380836487,
0.15792149305343628,
0.1568320393562317,
0.15638583898544312,
0.15557169914245605,
0.155470073223114,
0.15539619326591492,
0.15489037334918976,
0.154457688331604,
0.15437865257263184,
0.15417754650115967,
0.1540793478488922,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,011 | test | Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 | [M+H]+ | null | null | 354.99225 | 20 | null | null | 1 | 2 | 0.130722 | Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 | 0.130722 | [
"Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1",
"CC1=CC(=NC(=N1)SC2=NN=C(S2)C)SC3=NN=C(S3)C"
] | [
0.1307220607995987,
0.09223893284797668
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,012 | test | Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 | [M+H]+ | null | null | 354.99225 | 20 | null | null | 1 | 2 | 0.131184 | Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 | 0.131184 | [
"Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1",
"CC1=CC(=NC(=N1)SC2=NN=C(S2)C)SC3=NN=C(S3)C"
] | [
0.13118384778499603,
0.09198214113712311
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,013 | test | Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 | [M+H]+ | null | null | 354.99225 | 60 | null | null | 1 | 2 | 0.102528 | Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 | 0.102528 | [
"Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1",
"CC1=CC(=NC(=N1)SC2=NN=C(S2)C)SC3=NN=C(S3)C"
] | [
0.10252821445465088,
0.07358022034168243
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,014 | test | Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 | [M+H]+ | null | null | 354.99225 | 30 | null | null | 1 | 2 | 0.145661 | Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 | 0.145661 | [
"Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1",
"CC1=CC(=NC(=N1)SC2=NN=C(S2)C)SC3=NN=C(S3)C"
] | [
0.14566102623939514,
0.11797358840703964
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,015 | test | Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 | [M+H]+ | null | null | 354.99225 | 20 | null | null | 1 | 2 | 0.095647 | Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 | 0.095647 | [
"Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1",
"CC1=CC(=NC(=N1)SC2=NN=C(S2)C)SC3=NN=C(S3)C"
] | [
0.09564682841300964,
0.0572495236992836
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,016 | test | COc1c2oc(C(=O)O)c(C)c2ccc1 | [M-H]- | null | null | 205.05063 | 20 | null | null | 1,146 | 2,026 | 0.115967 | C=CC(=O)Oc1cccc2c1OCCO2 | 0.185872 | [
"C=CC(=O)Oc1cccc2c1OCCO2",
"O=CCC(=O)Cc1ccc2c(c1)OCO2",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"O=CC1(COC(=O)c2ccccc2)CO1",
"O=CC(=O)c1ccc2c(c1)OCCCO2",
"C=CCOc1cc2c(cc1C=O)OCO2",
"O=C(O)C(=O)OC1Cc2ccccc2C1",
"C=CCOC(=O)c1ccc2c(c1)OCO2",
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"O=C1CCCC(=O)Oc2ccc(cc2)O1",
"C=CCC1OC(... | [
0.18587249517440796,
0.18539927899837494,
0.18356278538703918,
0.18322263658046722,
0.181572824716568,
0.1810086965560913,
0.1797126978635788,
0.17948207259178162,
0.17944543063640594,
0.17908930778503418,
0.17875167727470398,
0.17851176857948303,
0.17830826342105865,
0.17785851657390594,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,017 | test | COc1c2oc(C(=O)O)c(C)c2ccc1 | [M-H]- | null | null | 205.05063 | 20 | null | null | 1,023 | 2,026 | 0.13421 | O=C1CCCC(=O)Oc2ccc(cc2)O1 | 0.187967 | [
"O=C1CCCC(=O)Oc2ccc(cc2)O1",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"C=CCC1OC(=O)c2c(O)cccc2O1",
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"O=CC1(COC(=O)c2ccccc2)CO1",
"C=CC(=O)Oc1cccc2c1OCCO2",
"CC(=O)C=C(O)c1ccc2c(c1)OCO2",
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"C=CC(=O)Oc1ccc(C2OCO2)cc1",
"O=CCC(=O)Cc1ccc2c(c1)OCO2",
"O=C... | [
0.1879672408103943,
0.18778972327709198,
0.1870477795600891,
0.18702742457389832,
0.1857219636440277,
0.18510673940181732,
0.18481722474098206,
0.1846863031387329,
0.183549702167511,
0.18349717557430267,
0.18250100314617157,
0.18169626593589783,
0.18153724074363708,
0.18131089210510254,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,018 | test | COc1c2oc(C(=O)O)c(C)c2ccc1 | [M-H]- | null | null | 205.05063 | 60 | null | null | 1,768 | 2,026 | 0.102612 | O=C(COCc1ccco1)c1ccco1 | 0.197835 | [
"O=C(COCc1ccco1)c1ccco1",
"O=C(CC(=O)C1CC=CO1)c1ccco1",
"O=C(O)C(=O)c1ccccc1C1COC1",
"O=CC(=O)c1ccc2c(c1)OCCCO2",
"C=CC(=O)Oc1cccc2c1OCCO2",
"O=C(CC(=O)c1ccco1)C1=CCCO1",
"O=C(O)C(=O)c1ccccc1OC1CC1",
"O=C(CC(O)c1ccco1)c1ccco1",
"O=C(O)c1ccccc1C(=O)OC1CC1",
"O=C(O)C(=O)c1cccc2c1COCC2",
"O=C(O)C(=... | [
0.19783467054367065,
0.19221733510494232,
0.19139200448989868,
0.18971996009349823,
0.18924234807491302,
0.18875637650489807,
0.18855346739292145,
0.1885337084531784,
0.18832850456237793,
0.18809491395950317,
0.18804462254047394,
0.18764200806617737,
0.18746501207351685,
0.1873147487640380... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,019 | test | COc1c2oc(C(=O)O)c(C)c2ccc1 | [M-H]- | null | null | 205.05063 | 15 | null | null | 1,042 | 2,026 | 0.131767 | O=C1CCCC(=O)Oc2ccc(cc2)O1 | 0.189136 | [
"O=C1CCCC(=O)Oc2ccc(cc2)O1",
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"O=C(O)C(=O)c1ccc2c(c1)CCCO2",
"C=CCC1OC(=O)c2c(O)cccc2O1",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"O=CC1(COC(=O)c2ccccc2)CO1",
"O=C(O)C(=O)OC1Cc2ccccc2C1",
"O=C(O)C(=O)c1c(O)ccc2c1CCC2",
"O=C(O)c1ccccc1OC(=O)C1CC1",
"O=C(O)C(=O)c1ccc(C2COC2)cc1",
... | [
0.1891358345746994,
0.18856729567050934,
0.18495535850524902,
0.1846425086259842,
0.18422731757164001,
0.18344660103321075,
0.18262535333633423,
0.18237994611263275,
0.18210366368293762,
0.1818126142024994,
0.18168164789676666,
0.18138524889945984,
0.18101386725902557,
0.18087339401245117,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,020 | test | COc1c2oc(C(=O)O)c(C)c2ccc1 | [M-H]- | null | null | 205.05063 | 20 | null | null | 1,133 | 2,026 | 0.116826 | O=C1CCCC(=O)Oc2ccc(cc2)O1 | 0.179124 | [
"O=C1CCCC(=O)Oc2ccc(cc2)O1",
"C=CC(=O)Oc1cccc2c1OCCO2",
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"C=C(C)C(=O)Oc1ccc2c(c1)OCO2",
"O=C(O)C(=O)OC1Cc2ccccc2C1",
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"O=CCC(=O)Cc1ccc2c(c1)OCO2",
"O=C(O)C(=O)c1ccc2c(c1)CCCO2",
"C=CCC1OC(=O)c2c(O)cccc2O1",
"O... | [
0.17912377417087555,
0.17839032411575317,
0.17800013720989227,
0.17784830927848816,
0.1751980483531952,
0.1746302843093872,
0.17382997274398804,
0.17371121048927307,
0.1727910339832306,
0.1727607250213623,
0.17271743714809418,
0.17261070013046265,
0.17218859493732452,
0.17106656730175018,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,021 | test | COc1c(OC)cc2oc(=O)ccc2c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 30 | 2,026 | 0.174952 | COc1cc(C)c2c(O)cc(=O)oc2c1 | 0.190018 | [
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"COc1ccc2c(O)c(C)c(=O)oc2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"COc1cc2c(=O)c(O)coc2cc1C",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"COc1cc(O)c2c(=O)cc(C)oc2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"Cc1cc2oc(=O)c(O)c(O)c2cc1C",
"COc1ccc2c(=O)c(O)c(C)oc2c... | [
0.1900179237127304,
0.18953542411327362,
0.18781186640262604,
0.18580640852451324,
0.1857755184173584,
0.18573249876499176,
0.18494881689548492,
0.1836404651403427,
0.182317316532135,
0.1822095811367035,
0.18121378123760223,
0.18096083402633667,
0.18047721683979034,
0.18002235889434814,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,022 | test | COc1c(OC)cc2oc(=O)ccc2c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 110 | 2,026 | 0.153598 | Cc1cc(C)c2c(O)c(C(=O)O)oc2c1 | 0.182197 | [
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"COc1cc(O)c2c(=O)cc(C)oc2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"Cc1cc2oc(=O)c(O)c(O)c2cc1C",
"COc1cc2c(=O)c(O)coc2cc1C",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c1",
"COc1ccc2c(O)c(C)c(=O)oc2c1",
"COc1ccc2c(=O)c(O)c(C)... | [
0.18219663202762604,
0.18213456869125366,
0.17566077411174774,
0.17530947923660278,
0.17514373362064362,
0.171897292137146,
0.17189300060272217,
0.17156435549259186,
0.17153529822826385,
0.17118413746356964,
0.17084461450576782,
0.17048844695091248,
0.17043285071849823,
0.16977562010288239... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,023 | test | COc1c(OC)cc2oc(=O)ccc2c1 | [M+H]+ | null | null | 207.06518 | 60 | null | null | 163 | 2,026 | 0.165171 | C=C(C)C(=O)Oc1cccc2c1OCO2 | 0.186644 | [
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"C=CC(=O)Oc1cccc2c1OCCO2",
"C=C(C)C(=O)Oc1ccc2c(c1)OCO2",
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"C=CC(=O)Oc1ccc(C2OCO2)cc1",
"CC=CC(=O)Oc1ccc2c(c1)OCO2",
"CC(=O)C=C(O)c1ccc2c(c1)OCO2",
"COc1cccc2c1OC=C(C(=O)O)C2",
"C=CC(=O)Oc1ccc2c(c1)OCCO2",
"C... | [
0.18664388358592987,
0.18509361147880554,
0.1826792061328888,
0.1810760647058487,
0.18005907535552979,
0.1794809103012085,
0.1790715903043747,
0.17896725237369537,
0.17845672369003296,
0.1781858503818512,
0.1778208613395691,
0.17772777378559113,
0.1775267869234085,
0.1770816296339035,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,024 | test | COc1c(OC)cc2oc(=O)ccc2c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 60 | 2,026 | 0.09124 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.112892 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c1",
"Cc1c(O)c(O)c2cccc(O)c2c1O",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"COc1cc(O)c2c(=O)cc(C)oc2c1",
"Cc1cc2cc(O)c(C)c(O)c2c(... | [
0.1128917932510376,
0.11040764302015305,
0.10796625912189484,
0.1054949164390564,
0.10503605753183365,
0.10432370752096176,
0.1037079319357872,
0.10346511006355286,
0.1029888391494751,
0.10132641345262527,
0.10127278417348862,
0.10037603974342346,
0.10032260417938232,
0.09973238408565521,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,025 | test | COc1c(OC)cc2oc(=O)ccc2c1 | [M+H]+ | null | null | 207.06518 | 45 | null | null | 34 | 2,026 | 0.168752 | Cc1cc(C)c2c(O)c(C(=O)O)oc2c1 | 0.18607 | [
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"COc1ccc2c(O)c(C)c(=O)oc2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"COc1cc(O)c2c(=O)cc(C)oc2c1",
"COc1cc2c(=O)c(O)coc2cc1C",
"COc1ccc2c(=O)c(O)c(C)oc2c1",
"Cc1cc(C)c2oc(C(=O)O)c(O)c... | [
0.18607009947299957,
0.185079425573349,
0.1832147091627121,
0.18120567500591278,
0.17990902066230774,
0.17747429013252258,
0.17636330425739288,
0.1752702295780182,
0.1749320924282074,
0.17461632192134857,
0.17449818551540375,
0.17412227392196655,
0.17378449440002441,
0.1736806482076645,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,026 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M-H]- | null | null | 205.05063 | 20 | null | null | 143 | 2,026 | 0.146886 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.198406 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"Cc1cc(=O)c2cc(O)c(C)c(O)c2o1",
"Cc1c(C)c2ccc(O)c(O)c2oc1=O",
"Cc1cc2cc(O)c(C)c(O)c2c(=O)o1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"Cc1cc(=O)c2c(O)c(C)c(... | [
0.19840602576732635,
0.1908372938632965,
0.19051869213581085,
0.18951231241226196,
0.18500176072120667,
0.18332259356975555,
0.18252375721931458,
0.18234412372112274,
0.1802271604537964,
0.17995770275592804,
0.17977243661880493,
0.17899945378303528,
0.17867465317249298,
0.17836983501911163... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,027 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M-H]- | null | null | 205.05063 | 20 | null | null | 126 | 2,026 | 0.155457 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.207673 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"Cc1cc(=O)c2cc(O)c(C)c(O)c2o1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"Cc1c(C)c2ccc(O)c(O)c2oc1=O",
"Cc1cc2cc(O)c(C)c(O)c2c(=O)o1",
"Cc1cc(C)c2oc(C(=O)O)c(O)c2c1",
"Cc1c(C)c2cc(O)c(O... | [
0.20767301321029663,
0.1998727023601532,
0.19763198494911194,
0.19623200595378876,
0.19262287020683289,
0.19214987754821777,
0.19098038971424103,
0.19047828018665314,
0.18760539591312408,
0.18713855743408203,
0.18707387149333954,
0.18607179820537567,
0.18537482619285583,
0.1851261854171753... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,028 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M-H]- | null | null | 205.05063 | 60 | null | null | 263 | 2,026 | 0.147035 | Cc1cc(C)c2c(O)c(C(=O)O)oc2c1 | 0.183183 | [
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"COCc1cc(=O)c2ccc(O)cc2o1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"Cc1cc2c(O)c(CC(=O)O)ccc2o1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"COc1ccc2c(O)c(C)c(=O)oc2c1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1... | [
0.18318277597427368,
0.18049819767475128,
0.17978167533874512,
0.17754948139190674,
0.176466166973114,
0.17622607946395874,
0.17582637071609497,
0.1757601499557495,
0.17519980669021606,
0.1740323156118393,
0.1739841103553772,
0.17369475960731506,
0.17246794700622559,
0.1717505156993866,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,029 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M-H]- | null | null | 205.05063 | 20 | null | null | 187 | 2,026 | 0.111105 | C=O.Oc1cc(O)c2cccc(O)c2c1 | 0.154748 | [
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"O=C(O)C(=O)c1c(O)ccc2c1CCC2",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"COCc1cc(=O)c2ccc(O)cc2o1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"O=C(O)CCc1cc2c(O)cccc2o1",
"Cc1c(O)c(O)c2c(O)cccc2c1O",
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"O=c1ccc2ccc(O)c(CCO)c2o1",
... | [
0.15474849939346313,
0.1498735100030899,
0.1485474705696106,
0.1444232165813446,
0.1438734233379364,
0.14291474223136902,
0.14191260933876038,
0.1416110098361969,
0.1402960866689682,
0.13938504457473755,
0.1377444565296173,
0.13764160871505737,
0.13724005222320557,
0.13696521520614624,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,030 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M-H]- | null | null | 205.05063 | 45 | null | null | 298 | 2,026 | 0.14158 | COCc1cc(=O)c2ccc(O)cc2o1 | 0.178165 | [
"COCc1cc(=O)c2ccc(O)cc2o1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"Cc1cc2c(O)c(CC(=O)O)ccc2o1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"COc1ccc2c(O)c(C)c(=O)oc2c1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1... | [
0.17816483974456787,
0.17294616997241974,
0.17190906405448914,
0.1702793836593628,
0.16808657348155975,
0.16737043857574463,
0.16721266508102417,
0.1664397418498993,
0.16608378291130066,
0.16599883139133453,
0.1659129112958908,
0.16586527228355408,
0.1654178947210312,
0.16428840160369873,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,031 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 188 | 2,026 | 0.14751 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.189083 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"Cc1cc(=O)c2cc(O)c(C)c(O)c2o1",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c1",
"Cc1cc2oc(=O)c(O)c(O)c2cc1C",
"Cc1oc(=O)c2c(O)cc(O)cc2c1C",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"COc1cc(O)c2c(O)cc(O... | [
0.18908341228961945,
0.18478427827358246,
0.181346595287323,
0.17953723669052124,
0.1794530749320984,
0.178257554769516,
0.17810790240764618,
0.17795220017433167,
0.17751699686050415,
0.17694145441055298,
0.17659617960453033,
0.1765558421611786,
0.17522472143173218,
0.17483888566493988,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,032 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 199 | 2,026 | 0.130057 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.176288 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"Cc1oc(=O)c2c(O)cc(O)cc2c1C",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"Cc1cc(=O)c2cc(O)c(C)c(O)c2o1",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc2oc(=O)c(O)c(O)c2cc1C",
"Cc1cc2cc(O)c(C)c(O)c2c(=O)o1",
"COc1cc(O)c2c(=O)... | [
0.1762884557247162,
0.17000465095043182,
0.1678110957145691,
0.16756513714790344,
0.16725337505340576,
0.1657368242740631,
0.1647089570760727,
0.1639394313097,
0.16341610252857208,
0.16326072812080383,
0.1629730612039566,
0.16243943572044373,
0.16190966963768005,
0.16168174147605896,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,033 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M+H]+ | null | null | 207.06518 | 60 | null | null | 531 | 2,026 | 0.131932 | C=CC(=O)Oc1cccc2c1OCCO2 | 0.175795 | [
"C=CC(=O)Oc1cccc2c1OCCO2",
"O=CCC(=O)Cc1ccc2c(c1)OCO2",
"C=CCOc1cc2c(cc1C=O)OCO2",
"C=C(CC(=O)O)c1ccc2c(c1)OCO2",
"C=CCOC(=O)c1ccc2c(c1)OCO2",
"O=CCC(=O)c1ccc2c(c1)OCCO2",
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"C=CC(=O)Oc1ccc2c(c1)OCCO2",
"C=CCC1OC(=O)c2c(O)cccc2O1",
"OCC#CC(... | [
0.1757952868938446,
0.1738676130771637,
0.1702810823917389,
0.16981306672096252,
0.1695682555437088,
0.16821926832199097,
0.168154776096344,
0.16779786348342896,
0.1674387902021408,
0.16664350032806396,
0.166289821267128,
0.16571968793869019,
0.16556143760681152,
0.16523855924606323,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,034 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 336 | 2,026 | 0.058655 | COCc1cc(=O)c2ccc(O)cc2o1 | 0.097516 | [
"COCc1cc(=O)c2ccc(O)cc2o1",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"COC(=O)c1oc2cc(O)ccc2c1C",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"CCc1cc(=O)c2c(O)cc(O)cc2o1",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c1",
... | [
0.09751572459936142,
0.09523262828588486,
0.09396929293870926,
0.0923868864774704,
0.09175209701061249,
0.09162476658821106,
0.09160739183425903,
0.09140479564666748,
0.0911875069141388,
0.09078288078308105,
0.09001725167036057,
0.08982210606336594,
0.08659619837999344,
0.08596739172935486... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,035 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M+H]+ | null | null | 207.06518 | 45 | null | null | 321 | 2,026 | 0.14895 | COc1cc(C)c2c(O)cc(=O)oc2c1 | 0.179395 | [
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"COc1cc2c(=O)c(O)coc2cc1C",
"COc1ccc2c(O)c(C)c(=O)oc2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"COc1cc(C2CO2)cc2c1C(=O)OC2",
"COc1cc2occc(=O)c2c(O)c1C",
"Cc1cc2c(c3c1C(=O)OC3)OCOC2",
"Cc1cc2oc(=O)c(O)c(O)c2cc1C",
"Cc1ccc2oc(CC(=O)O)c(O)c2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1"... | [
0.17939521372318268,
0.17637676000595093,
0.17603272199630737,
0.1735103726387024,
0.17326778173446655,
0.1717369556427002,
0.17160815000534058,
0.17131178081035614,
0.17127716541290283,
0.17107205092906952,
0.17102986574172974,
0.1709515005350113,
0.17031319439411163,
0.1701904535293579,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,036 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M+H]+ | null | null | 207.06518 | 60 | null | null | 544 | 2,026 | 0.131167 | C=CC(=O)Oc1cccc2c1OCCO2 | 0.176271 | [
"C=CC(=O)Oc1cccc2c1OCCO2",
"O=CCC(=O)Cc1ccc2c(c1)OCO2",
"C=CCOc1cc2c(cc1C=O)OCO2",
"C=CCOC(=O)c1ccc2c(c1)OCO2",
"C=C(CC(=O)O)c1ccc2c(c1)OCO2",
"O=CCC(=O)c1ccc2c(c1)OCCO2",
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"C=CC(=O)Oc1ccc2c(c1)OCCO2",
"C=CCC1OC(=O)c2c(O)cccc2O1",
"OCC#CC(... | [
0.1762712597846985,
0.17434489727020264,
0.17070016264915466,
0.16998428106307983,
0.16991615295410156,
0.16870751976966858,
0.1685379445552826,
0.16807332634925842,
0.1679728627204895,
0.16663606464862823,
0.16617193818092346,
0.1657181978225708,
0.16567179560661316,
0.1653883010149002,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,037 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 356 | 2,026 | 0.056463 | COCc1cc(=O)c2ccc(O)cc2o1 | 0.096149 | [
"COCc1cc(=O)c2ccc(O)cc2o1",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"COC(=O)c1oc2cc(O)ccc2c1C",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"O=C(O)CCc1cc2c(O)cccc2o1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"CCc1cc(=O)c2c(O)cc(O)cc2o1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"C... | [
0.09614870697259903,
0.09252999722957611,
0.09197422862052917,
0.09036149084568024,
0.08993035554885864,
0.08962441980838776,
0.08962156623601913,
0.08935582637786865,
0.0891837552189827,
0.08908933401107788,
0.08846801519393921,
0.08749621361494064,
0.08428341150283813,
0.0839094668626785... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,038 | test | Cc1c2cc(CO)oc(=O)c2cc(O)c1 | [M+H]+ | null | null | 207.06518 | 45 | null | null | 333 | 2,026 | 0.147597 | COc1cc(C)c2c(O)cc(=O)oc2c1 | 0.178252 | [
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"COc1cc2c(=O)c(O)coc2cc1C",
"COc1ccc2c(O)c(C)c(=O)oc2c1",
"COc1cc(C2CO2)cc2c1C(=O)OC2",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"Cc1cc2c(c3c1C(=O)OC3)OCOC2",
"COc1cc2occc(=O)c2c(O)c1C",
"Cc1cc2oc(=O)c(O)c(O)c2cc1C",
"Cc1cc2c(cc1C(=O)C1CO1)OCO2",
"Cc1ccc2oc(CC(=O)O)c(O)c2c1",
... | [
0.17825157940387726,
0.1755356788635254,
0.1750340461730957,
0.17237791419029236,
0.17236492037773132,
0.1712055653333664,
0.17084042727947235,
0.17036733031272888,
0.17033840715885162,
0.17026159167289734,
0.16993720829486847,
0.16969364881515503,
0.16967475414276123,
0.169300377368927,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,039 | test | COc1ccc2ccc(=O)oc2c1OC | [M+H]+ | null | null | 207.06518 | 20 | null | null | 157 | 2,025 | 0.164917 | COc1cc(C)c2c(O)cc(=O)oc2c1 | 0.191504 | [
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"COc1ccc2c(O)c(C)c(=O)oc2c1",
"COc1cc2c(=O)c(O)coc2cc1C",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"COCc1cc(=O)c2ccc(O)cc2o1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc2oc(=O)c(O)c(O)c2cc1C",
"COc1cc(O)c2c(=O)cc(C)oc2c1"... | [
0.19150370359420776,
0.18742147088050842,
0.18722322583198547,
0.1854768842458725,
0.18543405830860138,
0.18441468477249146,
0.18437892198562622,
0.18233032524585724,
0.18187831342220306,
0.18141072988510132,
0.18130455911159515,
0.17962855100631714,
0.17897769808769226,
0.1784872114658355... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,040 | test | COc1ccc2ccc(=O)oc2c1OC | [M+H]+ | null | null | 207.06518 | 20 | null | null | 226 | 2,025 | 0.148258 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.187527 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc2oc(=O)c(O)c(O)c2cc1C",
"COc1ccc2c(O)c(C)c(=O)oc2c1",
"COc1cc(O)c2c(=O)cc(C)oc2c1",
"COc1cc2c(=O)c(O)coc2cc1C... | [
0.18752673268318176,
0.1869683712720871,
0.18444687128067017,
0.18439172208309174,
0.18150708079338074,
0.18046772480010986,
0.17891263961791992,
0.17880229651927948,
0.17853911221027374,
0.1775854080915451,
0.17726503312587738,
0.1767427921295166,
0.17654931545257568,
0.1759393960237503,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,041 | test | COc1ccc2ccc(=O)oc2c1OC | [M+H]+ | null | null | 207.06518 | 45 | null | null | 539 | 2,025 | 0.129285 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.171857 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"O=C(O)C(=O)c1c(O)ccc2c1CCC2",
"COCc1cc(=O)c2ccc(O)cc2o1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"CC1=C(c2ccc(O)cc2)C(O)OC1=O",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)o... | [
0.17185667157173157,
0.17142388224601746,
0.1707310676574707,
0.1698484867811203,
0.16865894198417664,
0.16638831794261932,
0.1657993197441101,
0.1657763570547104,
0.16554097831249237,
0.165103480219841,
0.16479063034057617,
0.16257908940315247,
0.16069243848323822,
0.16068924963474274,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,042 | test | COc1ccc2ccc(=O)oc2c1OC | [M+H]+ | null | null | 207.06518 | 60 | null | null | 298 | 2,025 | 0.157616 | C=C(C)C(=O)Oc1cccc2c1OCO2 | 0.190106 | [
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"C=CC(=O)Oc1cccc2c1OCCO2",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"C=C(C)C(=O)Oc1ccc2c(c1)OCO2",
"C=CC(=O)Oc1ccc2c(c1)OCCO2",
"CC=CC(=O)Oc1ccc2c(c1)OCO2",
"O=C(O)C(=O)OC1Cc2ccccc2C1",
"O=C1CCCC(=O)Oc2ccc(cc2)O1",
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"C=C(CC(=O)O)c1ccc2c(c1)OCO2",
"O... | [
0.1901063621044159,
0.18867996335029602,
0.18843132257461548,
0.18584458529949188,
0.18442049622535706,
0.18299506604671478,
0.1824951171875,
0.18197354674339294,
0.18113437294960022,
0.18094879388809204,
0.18042057752609253,
0.1796247810125351,
0.17959089577198029,
0.17922012507915497,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,043 | test | COc1ccc2ccc(=O)oc2c1OC | [M+H]+ | null | null | 207.06518 | 20 | null | null | 693 | 2,025 | 0.053417 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.112464 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"COCc1cc(=O)c2ccc(O)cc2o1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c1",
"COC(=O)c1oc2cc(O)ccc2c1C"... | [
0.1124638170003891,
0.1113111674785614,
0.10705894231796265,
0.10655447095632553,
0.10612602531909943,
0.10449571162462234,
0.10440623760223389,
0.10309048742055893,
0.10236005485057831,
0.10144907236099243,
0.10143271833658218,
0.09968557953834534,
0.09945978969335556,
0.09927180409431458... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,044 | test | COc1ccc2ccc(=O)oc2c1OC | [M+H]+ | null | null | 207.06518 | 60 | null | null | 297 | 2,025 | 0.157644 | C=C(C)C(=O)Oc1cccc2c1OCO2 | 0.190144 | [
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"C=CC(=O)Oc1cccc2c1OCCO2",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"C=C(C)C(=O)Oc1ccc2c(c1)OCO2",
"C=CC(=O)Oc1ccc2c(c1)OCCO2",
"CC=CC(=O)Oc1ccc2c(c1)OCO2",
"O=C(O)C(=O)OC1Cc2ccccc2C1",
"O=C1CCCC(=O)Oc2ccc(cc2)O1",
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"C=C(CC(=O)O)c1ccc2c(c1)OCO2",
"O... | [
0.1901441216468811,
0.18871192634105682,
0.18844226002693176,
0.18590107560157776,
0.18446888029575348,
0.18303631246089935,
0.1825116127729416,
0.1819961667060852,
0.1811038851737976,
0.18096975982189178,
0.18048596382141113,
0.17962877452373505,
0.17961405217647552,
0.1792607307434082,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,045 | test | COc1ccc2ccc(=O)oc2c1OC | [M+H]+ | null | null | 207.06518 | 45 | null | null | 539 | 2,025 | 0.129311 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.171872 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"O=C(O)C(=O)c1c(O)ccc2c1CCC2",
"COCc1cc(=O)c2ccc(O)cc2o1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"CC1=C(c2ccc(O)cc2)C(O)OC1=O",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)o... | [
0.1718716323375702,
0.17144180834293365,
0.17074944078922272,
0.1698704957962036,
0.16867883503437042,
0.16642102599143982,
0.1658243089914322,
0.16578471660614014,
0.16556227207183838,
0.16512666642665863,
0.1648133546113968,
0.1625915914773941,
0.1607060432434082,
0.16070371866226196,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,046 | test | COc1ccc2ccc(=O)oc2c1OC | [M+H]+ | null | null | 207.06518 | 20 | null | null | 693 | 2,025 | 0.053468 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.112565 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"COCc1cc(=O)c2ccc(O)cc2o1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c1",
"CCc1cc(=O)c2c(O)cc(O)cc2o... | [
0.11256537586450577,
0.11143189668655396,
0.10717817395925522,
0.10668209195137024,
0.10622776299715042,
0.1045800969004631,
0.10449668765068054,
0.10318757593631744,
0.10244718939065933,
0.1015467569231987,
0.10152003914117813,
0.09979722648859024,
0.0995575487613678,
0.09935355186462402,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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