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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
508,947 | test | O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1 | [M+H]+ | null | null | 314.07062 | 20 | null | null | 1 | 534 | 0.088154 | O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1 | 0.088154 | [
"O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1",
"CC1=NC(=CC(=O)N1)NC(=S)C2=NC3=CC=CC=C3C(=O)N2",
"C1=CC2=C(C=C1CNC(=O)C3=NC=NC(=C3)C(=O)N)SN=C2",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)NC3=CN=NS3",
"CC1=CC(=CC(=C1O)C(=O)N)N=NC2=C3C=CC=NC3=NS2",
"CSC1=CC=CC=C1NC(=O)C2=NC(=NO2)C3=NC=CN=C3",
"CN1C=NC(=CC1=O)C(=O)NC2=NC(=... | [
0.08815351128578186,
0.08595926314592361,
0.08579064905643463,
0.0845830887556076,
0.07967658340930939,
0.07916128635406494,
0.07892882823944092,
0.07819369435310364,
0.0781775638461113,
0.07752131670713425,
0.07714931666851044,
0.07681109011173248,
0.07641959935426712,
0.07567037642002106... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,948 | test | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | [M+H]+ | null | null | 258.05833 | 20 | null | null | 1 | 1,155 | 0.096481 | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | 0.096481 | [
"COc1c(O)ccc(-c2nc3ccccc3s2)c1",
"C1C(=O)C=CC2=C1SC(N2)C(=O)C3=CC=CC=C3",
"CN1C(=O)C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"CC(=O)N1C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"C1C2=CC=CC3=C2C(=CC=C3)C(=S)N1CC(=O)O",
"C1C2=CC=CC3=C2C(=CC=C3)CN1C(=S)C(=O)O",
"C1CNC(=O)C2=C1C=C(C=C2)C3=CC=C(S3)C=O",
"CN1C(=O)C(C(=O)C2=C1SC... | [
0.09648086875677109,
0.06926196068525314,
0.06288924813270569,
0.05961162596940994,
0.0586247518658638,
0.05472617596387863,
0.05438270792365074,
0.05302906408905983,
0.052421461790800095,
0.05174167454242706,
0.05165412649512291,
0.05113356560468674,
0.04937812685966492,
0.049107801169157... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,949 | test | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | [M+H]+ | null | null | 258.05833 | 20 | null | null | 1 | 1,155 | 0.090452 | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | 0.090452 | [
"COc1c(O)ccc(-c2nc3ccccc3s2)c1",
"C1C(=O)C=CC2=C1SC(N2)C(=O)C3=CC=CC=C3",
"CN1C(=O)C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"CC(=O)N1C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"C1C2=CC=CC3=C2C(=CC=C3)C(=S)N1CC(=O)O",
"CN1C(=O)C(C(=O)C2=C1SC=C2)C3=CC=CC=C3",
"C1CNC(=O)C2=C1C=C(C=C2)C3=CC=C(S3)C=O",
"C1C2=CC=CC3=C2C(=CC=C3... | [
0.09045221656560898,
0.05637403950095177,
0.049962855875492096,
0.04597833752632141,
0.041839487850666046,
0.040283460170030594,
0.0402098223567009,
0.03987054526805878,
0.03961648792028427,
0.03843873739242554,
0.038344934582710266,
0.036728501319885254,
0.0363219678401947,
0.036128968000... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,950 | test | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | [M+H]+ | null | null | 258.05833 | 60 | null | null | 1 | 1,155 | 0.089562 | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | 0.089562 | [
"COc1c(O)ccc(-c2nc3ccccc3s2)c1",
"C1C(=O)C=CC2=C1SC(N2)C(=O)C3=CC=CC=C3",
"CN1C(=O)C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"C1=CC(=CC=C1C#CCCS)N2C(=O)C=CC2=O",
"C1C=CC=C2C1SC3=C(C=C(C=C3)C=O)NC2=O",
"C=CCSN1C2=CC=CC=C2C3=C1C(=O)C=CO3",
"CC(=O)N1C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"C1=CC=C2C=C(C=CC2=C1)C=C(C(=O)N)... | [
0.08956180512905121,
0.06420470029115677,
0.05681738257408142,
0.050344228744506836,
0.049753375351428986,
0.04972166568040848,
0.04914248734712601,
0.04760628938674927,
0.046034038066864014,
0.045574188232421875,
0.04497012495994568,
0.0448908731341362,
0.04451744630932808,
0.044224459677... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,951 | test | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | [M+H]+ | null | null | 258.05833 | 20 | null | null | 1 | 1,155 | 0.094898 | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | 0.094898 | [
"COc1c(O)ccc(-c2nc3ccccc3s2)c1",
"C1C(=O)C=CC2=C1SC(N2)C(=O)C3=CC=CC=C3",
"CN1C(=O)C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"C=CCSN1C2=CC=CC=C2C3=C1C(=O)C=CO3",
"C1C2=CC=CC3=C2C(=CC=C3)CN1C(=S)C(=O)O",
"CN1C(=O)C(C(=O)C2=C1SC=C2)C3=CC=CC=C3",
"CC(=O)N1C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"C1C2=CC=CC3=C2C(=CC=C3)C(=... | [
0.09489807486534119,
0.03703518956899643,
0.026553712785243988,
0.023650184273719788,
0.023047786206007004,
0.02236815169453621,
0.02201622910797596,
0.020890668034553528,
0.020607322454452515,
0.019966132938861847,
0.017985891550779343,
0.01767447404563427,
0.016922349110245705,
0.0167510... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,952 | test | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | [M+H]+ | null | null | 258.05833 | 45 | null | null | 1 | 1,155 | 0.100078 | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | 0.100078 | [
"COc1c(O)ccc(-c2nc3ccccc3s2)c1",
"C1C(=O)C=CC2=C1SC(N2)C(=O)C3=CC=CC=C3",
"CN1C(=O)C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"CC(=O)N1C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"C1=CC=C2C=C(C=CC2=C1)C=C(C(=O)N)SC=O",
"C1C=CC=C2C1SC3=C(C=C(C=C3)C=O)NC2=O",
"CN1C(=O)C(C(=O)C2=C1SC=C2)C3=CC=CC=C3",
"C1=CC(=CC=C1C#CCCS)N2C(=O... | [
0.10007781535387039,
0.06548816710710526,
0.06349866092205048,
0.057177480310201645,
0.052808985114097595,
0.051838360726833344,
0.05147667974233627,
0.050629954785108566,
0.050556279718875885,
0.05005815997719765,
0.049534715712070465,
0.04909365624189377,
0.04743213206529617,
0.047075405... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,953 | test | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | [M+H]+ | null | null | 258.05833 | 60 | null | null | 1 | 1,155 | 0.089553 | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | 0.089553 | [
"COc1c(O)ccc(-c2nc3ccccc3s2)c1",
"C1C(=O)C=CC2=C1SC(N2)C(=O)C3=CC=CC=C3",
"CN1C(=O)C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"C1=CC(=CC=C1C#CCCS)N2C(=O)C=CC2=O",
"C=CCSN1C2=CC=CC=C2C3=C1C(=O)C=CO3",
"C1C=CC=C2C1SC3=C(C=C(C=C3)C=O)NC2=O",
"CC(=O)N1C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"C1=CC=C2C=C(C=CC2=C1)C=C(C(=O)N)... | [
0.08955254405736923,
0.0640399158000946,
0.05661681294441223,
0.05016554147005081,
0.049630261957645416,
0.049592576920986176,
0.04896789789199829,
0.04742195084691048,
0.04588089510798454,
0.04540862515568733,
0.04482981562614441,
0.044803839176893234,
0.04435881972312927,
0.0440776571631... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,954 | test | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | [M+H]+ | null | null | 258.05833 | 20 | null | null | 1 | 1,155 | 0.094899 | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | 0.094899 | [
"COc1c(O)ccc(-c2nc3ccccc3s2)c1",
"C1C(=O)C=CC2=C1SC(N2)C(=O)C3=CC=CC=C3",
"CN1C(=O)C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"C=CCSN1C2=CC=CC=C2C3=C1C(=O)C=CO3",
"C1C2=CC=CC3=C2C(=CC=C3)CN1C(=S)C(=O)O",
"CN1C(=O)C(C(=O)C2=C1SC=C2)C3=CC=CC=C3",
"CC(=O)N1C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"C1C2=CC=CC3=C2C(=CC=C3)C(=... | [
0.09489937871694565,
0.03703465312719345,
0.026552660390734673,
0.023650608956813812,
0.02304842509329319,
0.02236764132976532,
0.022015506401658058,
0.020891111344099045,
0.020607957616448402,
0.019965525716543198,
0.0179862380027771,
0.017674390226602554,
0.016922954469919205,
0.01674951... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,955 | test | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | [M+H]+ | null | null | 258.05833 | 45 | null | null | 1 | 1,155 | 0.10013 | COc1c(O)ccc(-c2nc3ccccc3s2)c1 | 0.10013 | [
"COc1c(O)ccc(-c2nc3ccccc3s2)c1",
"C1C(=O)C=CC2=C1SC(N2)C(=O)C3=CC=CC=C3",
"CN1C(=O)C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"CC(=O)N1C2=C3C(=C(C=C2)SC)C=CC=C3C1=O",
"C1=CC=C2C=C(C=CC2=C1)C=C(C(=O)N)SC=O",
"C1C=CC=C2C1SC3=C(C=C(C=C3)C=O)NC2=O",
"CN1C(=O)C(C(=O)C2=C1SC=C2)C3=CC=CC=C3",
"C1=CC(=CC=C1C#CCCS)N2C(=O... | [
0.10013045370578766,
0.06534712761640549,
0.06334337592124939,
0.057020604610443115,
0.052699752151966095,
0.05171489343047142,
0.05135973170399666,
0.050540823489427567,
0.05046207457780838,
0.04992132633924484,
0.049414731562137604,
0.04896054416894913,
0.04737289249897003,
0.04692359268... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,956 | test | O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1 | [M-H]- | null | null | 376.00508 | 20 | null | null | 15 | 66 | 0.058125 | CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N | 0.093477 | [
"CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N",
"CC(CN1C=C(C=N1)Br)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N",
"CC1=C2C=C(C=NC2=NN1)NC(=O)CNC(=O)C3=CC=C(O3)Br",
"CC1=C(C(=O)NN1)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br",
"CC(C(=O)O)OC1=C(C=C(C=C1)C2=C(C(=NC(=N2)N)N)C#N)Br",
"CCOC(=O)NNC(=O)C1=C(C=C(C=C1)Br)NC=C(C#N)... | [
0.09347657859325409,
0.08545633405447006,
0.08515994995832443,
0.0831800028681755,
0.08290644735097885,
0.08164042979478836,
0.08069323748350143,
0.07993397861719131,
0.07727126032114029,
0.07259026914834976,
0.07107565551996231,
0.0670679360628128,
0.06453678756952286,
0.06167931854724884... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,957 | test | O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1 | [M-H]- | null | null | 376.00508 | 20 | null | null | 14 | 66 | 0.064053 | CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N | 0.091449 | [
"CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N",
"CC1=C2C=C(C=NC2=NN1)NC(=O)CNC(=O)C3=CC=C(O3)Br",
"CC1=C(C(=O)NN1)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br",
"CC(CN1C=C(C=N1)Br)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N",
"CC(C(=O)O)OC1=C(C=C(C=C1)C2=C(C(=NC(=N2)N)N)C#N)Br",
"CN1C(=CC(=O)N(C1=O)C)N=NC2=C(NC3=C2C=C(C=... | [
0.09144890308380127,
0.08581821620464325,
0.08404991030693054,
0.08376581221818924,
0.08323255181312561,
0.08097288757562637,
0.08013252168893814,
0.07742464542388916,
0.07740845531225204,
0.07072442024946213,
0.06838428974151611,
0.06631746888160706,
0.06569113582372665,
0.064053028821945... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,958 | test | O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1 | [M-H]- | null | null | 376.00508 | 60 | null | null | 29 | 66 | 0.036049 | CCOC(=O)NNC(=O)C1=C(C=C(C=C1)Br)NC=C(C#N)C#N | 0.100416 | [
"CCOC(=O)NNC(=O)C1=C(C=C(C=C1)Br)NC=C(C#N)C#N",
"CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N",
"CC(CN1C=C(C=N1)Br)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N",
"C1=CC(=CC=C1C(=O)NCC(=O)NNC(=O)C2=NC=CN=C2)Br",
"CC1=C2C=C(C=NC2=NN1)NC(=O)CNC(=O)C3=CC=C(O3)Br",
"CC(C(=O)O)OC1=C(C=C(C=C1)Br)C2=C(C(=NC(=N2)N)N)C#N... | [
0.10041607171297073,
0.09775027632713318,
0.09181548655033112,
0.08634154498577118,
0.08188528567552567,
0.0813060998916626,
0.07935424149036407,
0.07799067348241806,
0.07757939398288727,
0.0726025179028511,
0.06999590992927551,
0.0672096237540245,
0.06458844989538193,
0.06217523664236069,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,959 | test | O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1 | [M-H]- | null | null | 376.00508 | 30 | null | null | 9 | 66 | 0.077684 | CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N | 0.08845 | [
"CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N",
"CC1=C2C=C(C=NC2=NN1)NC(=O)CNC(=O)C3=CC=C(O3)Br",
"CC1=C(C(=O)NN1)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br",
"CN1C(=CC(=O)N(C1=O)C)N=NC2=C(NC3=C2C=C(C=C3)Br)O",
"CC(C(=O)O)OC1=C(C=C(C=C1)C2=C(C(=NC(=N2)N)N)C#N)Br",
"CC(CN1C=C(C=N1)Br)C(=O)NC2=C(C=C(C=C2)[N+](=O)[... | [
0.08845049142837524,
0.08647587895393372,
0.08583229780197144,
0.08536311984062195,
0.0849798247218132,
0.0812351256608963,
0.07975919544696808,
0.07823007553815842,
0.0776842013001442,
0.07119455188512802,
0.06797488033771515,
0.06757714599370956,
0.06572672724723816,
0.06075190380215645,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,960 | test | O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1 | [M-H]- | null | null | 376.00508 | 20 | null | null | 1 | 66 | 0.085368 | O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1 | 0.085368 | [
"O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1",
"CC1=C(C(=O)NN1)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br",
"CC1=C2C=C(C=NC2=NN1)NC(=O)CNC(=O)C3=CC=C(O3)Br",
"CN1C(=CC(=O)N(C1=O)C)N=NC2=C(NC3=C2C=C(C=C3)Br)O",
"CC(C(=O)O)OC1=C(C=C(C=C1)C2=C(C(=NC(=N2)N)N)C#N)Br",
"CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C... | [
0.08536818623542786,
0.08337724953889847,
0.08269286900758743,
0.08145572990179062,
0.07967104762792587,
0.07722781598567963,
0.07164689153432846,
0.06926372647285461,
0.06711883097887039,
0.06598872691392899,
0.06491918116807938,
0.059715647250413895,
0.057603392750024796,
0.0562356263399... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,961 | test | O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1 | [M+H]+ | null | null | 378.01963 | 20 | null | null | 20 | 66 | 0.055352 | CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N | 0.096999 | [
"CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N",
"CC(CN1C=C(C=N1)Br)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N",
"CC(C(=O)O)OC1=C(C=C(C=C1)C2=C(C(=NC(=N2)N)N)C#N)Br",
"CC1=C2C=C(C=NC2=NN1)NC(=O)CNC(=O)C3=CC=C(O3)Br",
"CC1=C(C(=O)NN1)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br",
"CN1C(=CC(=O)N(C1=O)C)N=NC2=C(NC3=C2C=C(C=... | [
0.0969989001750946,
0.08617354184389114,
0.08516049385070801,
0.08479934930801392,
0.08477497100830078,
0.08376659452915192,
0.08195653557777405,
0.0782775804400444,
0.07675500959157944,
0.07425353676080704,
0.07276266068220139,
0.06992412358522415,
0.06515780836343765,
0.06378490477800369... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,962 | test | O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1 | [M+H]+ | null | null | 378.01963 | 20 | null | null | 16 | 66 | 0.046425 | CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N | 0.085725 | [
"CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N",
"CC1=C(C(=O)NN1)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br",
"CC(CN1C=C(C=N1)Br)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N",
"CC1=C2C=C(C=NC2=NN1)NC(=O)CNC(=O)C3=CC=C(O3)Br",
"CC(C(=O)O)OC1=C(C=C(C=C1)C2=C(C(=NC(=N2)N)N)C#N)Br",
"CN1C(=CC(=O)N(C1=O)C)N=NC2=C(NC3=C2C=C(C=... | [
0.08572519570589066,
0.07735093683004379,
0.0743461549282074,
0.07408802211284637,
0.0728839635848999,
0.07118960469961166,
0.06780271232128143,
0.06533463299274445,
0.06456287950277328,
0.0638769194483757,
0.05973464995622635,
0.05924506485462189,
0.05615181475877762,
0.05288377404212952,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,963 | test | O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1 | [M+H]+ | null | null | 378.01963 | 30 | null | null | 17 | 66 | 0.039342 | CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N | 0.077853 | [
"CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N",
"CC1=C(C(=O)NN1)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br",
"CC1=C2C=C(C=NC2=NN1)NC(=O)CNC(=O)C3=CC=C(O3)Br",
"CC(CN1C=C(C=N1)Br)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N",
"CC(C(=O)O)OC1=C(C=C(C=C1)C2=C(C(=NC(=N2)N)N)C#N)Br",
"CN1C(=CC(=O)N(C1=O)C)N=NC2=C(NC3=C2C=C(C=... | [
0.07785310596227646,
0.07197387516498566,
0.06766996532678604,
0.06735536456108093,
0.06430743634700775,
0.06166459619998932,
0.05976759269833565,
0.058752454817295074,
0.05760644003748894,
0.057445406913757324,
0.05153908208012581,
0.050765376538038254,
0.05071825534105301,
0.047116138041... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,964 | test | O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1 | [M+H]+ | null | null | 378.01963 | 60 | null | null | 22 | 66 | 0.046995 | CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N | 0.09473 | [
"CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N",
"CC(CN1C=C(C=N1)Br)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N",
"CC1=C(C(=O)NN1)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br",
"CC(C(=O)O)OC1=C(C=C(C=C1)C2=C(C(=NC(=N2)N)N)C#N)Br",
"CC1=C2C=C(C=NC2=NN1)NC(=O)CNC(=O)C3=CC=C(O3)Br",
"CN1C(=CC(=O)N(C1=O)C)N=NC2=C(NC3=C2C=C(C=... | [
0.09473032504320145,
0.08305267244577408,
0.08095600455999374,
0.08036910742521286,
0.07897993177175522,
0.07880526036024094,
0.07688122987747192,
0.07562704384326935,
0.07386934757232666,
0.0714850127696991,
0.0682998076081276,
0.06706355512142181,
0.06020116060972214,
0.05969895422458649... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,965 | test | O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1 | [M+H]+ | null | null | 378.01963 | 20 | null | null | 14 | 66 | 0.050461 | CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N | 0.075502 | [
"CCN1C=C(C(=O)N(C1=O)CC(=O)NC2=NC=C(C=C2)Br)C#N",
"CC1=C(C(=O)NN1)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br",
"CC1=C2C=C(C=NC2=NN1)NC(=O)CNC(=O)C3=CC=C(O3)Br",
"CC(C(=O)O)OC1=C(C=C(C=C1)C2=C(C(=NC(=N2)N)N)C#N)Br",
"CN1C(=CC(=O)N(C1=O)C)N=NC2=C(NC3=C2C=C(C=C3)Br)O",
"CC(CN1C=C(C=N1)Br)C(=O)NC2=C(C=C(C=C2)[N+](=O)[... | [
0.07550176233053207,
0.07398313283920288,
0.06938673555850983,
0.06601284444332123,
0.06472248584032059,
0.06469938158988953,
0.05912568420171738,
0.05798144266009331,
0.05307512357831001,
0.05255302041769028,
0.051463257521390915,
0.051438696682453156,
0.05124252289533615,
0.0504606924951... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,966 | test | S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2 | [M+H]+ | null | null | 321.98957 | 20 | null | null | 3 | 579 | 0.085922 | CC1=CC(=CC(=C1OCC2=CC=C(S2)Br)C)C#N | 0.094008 | [
"CC1=CC(=CC(=C1OCC2=CC=C(S2)Br)C)C#N",
"CC(C)OC1=C(C=C(C=C1)C2=CC=C(S2)Br)C#N",
"S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2",
"CC(C)OC1=CC=C(C=C1)C2=CC(=C(S2)C#N)Br",
"C1=CC(=CC(=C1)Br)C(C2=CC=CO2)N=CCC=S",
"CC(C)OC1=C(C=C(C=C1)C2=CC(=CS2)Br)C#N",
"CC1=CC(=CC(=C1OCC2=C(C=CS2)Br)C)C#N",
"CCC1=CC=C(S1)COC2=C(C=C(C... | [
0.09400811046361923,
0.08700065314769745,
0.08592239767313004,
0.08456075191497803,
0.08307109028100967,
0.08292584121227264,
0.07943246513605118,
0.07937746495008469,
0.07921203225851059,
0.07919104397296906,
0.07337183505296707,
0.07040472328662872,
0.06983726471662521,
0.068648986518383... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,967 | test | S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2 | [M+H]+ | null | null | 321.98957 | 60 | null | null | 19 | 579 | 0.073424 | CC1=CC(=CC(=C1OCC2=CC=C(S2)Br)C)C#N | 0.103558 | [
"CC1=CC(=CC(=C1OCC2=CC=C(S2)Br)C)C#N",
"CC1=CC(=CC(=C1OCC2=C(C=CS2)Br)C)C#N",
"CC1=CC(=CC(=C1OCC2=CC(=CS2)Br)C)C#N",
"CC(C)OC1=CC=C(C=C1)C2=CC(=C(S2)C#N)Br",
"C=CCN(C1=CC=CC=C1)C(=O)C2=CC=C(S2)Br",
"C=C(CNC(=O)C1=C(C=CS1)C2=CC=CC=C2)Br",
"C=C(CC1=CC=CC=C1)NC(=O)C2=CC=C(S2)Br",
"C=CCN(C1=CC=CC=C1)C(=O)... | [
0.10355757921934128,
0.09661566466093063,
0.09652534127235413,
0.09264454245567322,
0.09092855453491211,
0.0891200378537178,
0.08699806034564972,
0.0864185243844986,
0.0863533616065979,
0.08374293893575668,
0.08143990486860275,
0.08115365356206894,
0.08006247878074646,
0.0789351761341095,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,968 | test | S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2 | [M+H]+ | null | null | 321.98957 | 15 | null | null | 2 | 579 | 0.088117 | CC1=CC(=CC(=C1OCC2=CC=C(S2)Br)C)C#N | 0.089821 | [
"CC1=CC(=CC(=C1OCC2=CC=C(S2)Br)C)C#N",
"S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2",
"CC(C)OC1=C(C=C(C=C1)C2=CC=C(S2)Br)C#N",
"CC(C)OC1=CC=C(C=C1)C2=CC(=C(S2)C#N)Br",
"C1=CC(=CC(=C1)Br)C(C2=CC=CO2)N=CCC=S",
"CC(C)OC1=C(C=C(C=C1)C2=CC(=CS2)Br)C#N",
"CCC1=CC=C(S1)COC2=C(C=C(C=C2)Br)C#N",
"CC(C)OC1=C(C=CC=C1C2=CC=C... | [
0.08982144296169281,
0.08811718970537186,
0.08343085646629333,
0.08028058707714081,
0.07967966049909592,
0.07793623208999634,
0.07505565881729126,
0.07491783797740936,
0.07419310510158539,
0.07376538962125778,
0.06891275197267532,
0.06891220808029175,
0.06669296324253082,
0.066579580307006... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,969 | test | S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2 | [M+H]+ | null | null | 321.98957 | 20 | null | null | 2 | 579 | 0.089594 | CC1=CC(=CC(=C1OCC2=CC=C(S2)Br)C)C#N | 0.091883 | [
"CC1=CC(=CC(=C1OCC2=CC=C(S2)Br)C)C#N",
"S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2",
"CC(C)OC1=C(C=C(C=C1)C2=CC=C(S2)Br)C#N",
"CC(C)OC1=CC=C(C=C1)C2=CC(=C(S2)C#N)Br",
"C1=CC(=CC(=C1)Br)C(C2=CC=CO2)N=CCC=S",
"CC(C)OC1=C(C=C(C=C1)C2=CC(=CS2)Br)C#N",
"CC1=CC(=CC(=C1OCC2=C(C=CS2)Br)C)C#N",
"CC1=CC(=CC(=C1OCC2=CC(=CS... | [
0.0918831154704094,
0.08959361165761948,
0.08371161669492722,
0.08210499584674835,
0.08104678243398666,
0.07915915548801422,
0.07638730853796005,
0.0762491300702095,
0.07605373859405518,
0.07595276832580566,
0.06880588829517365,
0.06752192229032516,
0.0669449046254158,
0.06589052826166153,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,970 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M-H]- | null | null | 305.06109 | 20 | null | null | 1 | 244 | 0.080767 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.080767 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"C1=CC(=CC(=C1)C(=N)N=NN)COC2=C(C=C(C=C2)F)Cl",
"CC1=NN(C(=C1)NC(=O)C2=C(C=C(C=C2)Cl)F)CCC#N",
"CC1=NN(C(=C1)NC(=O)C2=C(C=C(C=C2)F)Cl)CCC#N",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"C=CCNC(=O)C1=NC(=NC=C1)... | [
0.08076657354831696,
0.045541517436504364,
0.04531944543123245,
0.04252629727125168,
0.04244207218289375,
0.03934454545378685,
0.036765508353710175,
0.03517383337020874,
0.033752188086509705,
0.032675258815288544,
0.032144851982593536,
0.0304806400090456,
0.029846660792827606,
0.0276799462... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,971 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M-H]- | null | null | 305.06109 | 20 | null | null | 1 | 244 | 0.082785 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.082785 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl",
"C1=CC(=CC(=C1)C(=N)N=NN)COC2=C(C=C(C=C2)F)Cl",
"C1C(=O)N(N=C2N1C=C(C=C2)N)CC3=C(C=CC=C3Cl)F",
"CN1C=CN2C(=C(C(=N2)N)CC3=C(... | [
0.08278463035821915,
0.04344599321484566,
0.042456142604351044,
0.039476435631513596,
0.03176797553896904,
0.026378579437732697,
0.026233680546283722,
0.02414819598197937,
0.02390184812247753,
0.02055986225605011,
0.020413659512996674,
0.019680485129356384,
0.018516702577471733,
0.01778886... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,972 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M-H]- | null | null | 305.06109 | 60 | null | null | 1 | 244 | 0.0715 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.0715 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"C1=CC(=CC(=C1)C(=N)N=NN)COC2=C(C=C(C=C2)F)Cl",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"CC1=NN(C(=C1)NC(=O)C2=C(C=C(C=C2)Cl)F)CCC#N",
"CC1=NN(C(=C1)NC(=O)C2=C(C=C(C=C2)F)Cl)CCC#N",
"CN1C=CN2C1=C(C=N2)CNC(=... | [
0.07150028645992279,
0.04298311099410057,
0.03724490851163864,
0.0359049066901207,
0.028879964724183083,
0.028390103951096535,
0.025588180869817734,
0.023492956534028053,
0.022826874628663063,
0.02280215546488762,
0.020756326615810394,
0.01928556337952614,
0.01784500479698181,
0.0160689018... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,973 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M-H]- | null | null | 305.06109 | 30 | null | null | 1 | 244 | 0.076165 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.076165 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"C1=CC(=CC(=C1)C(=N)N=NN)COC2=C(C=C(C=C2)F)Cl",
"CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl",
"CN1C=CN2C1=C(C=N2)CNC(=O)C3=CC(=C(C=C3)Cl)F",
"CN1C=CN2C(=C(C(=N2)N)CC3=C(... | [
0.07616548985242844,
0.04805854335427284,
0.04168372228741646,
0.0372944101691246,
0.032950229942798615,
0.028762737289071083,
0.028587963432073593,
0.02521876059472561,
0.024599147960543633,
0.023828696459531784,
0.021523889154195786,
0.02039865218102932,
0.019730504602193832,
0.017685439... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,974 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M-H]- | null | null | 305.06109 | 20 | null | null | 1 | 244 | 0.086566 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.086566 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"C1CC1C(=O)C2=NN3C(CC(C3=N2)F)C4=C(C=CC=N4)Cl",
"C1C(=O)N(N=C2N1C=C(C=C2)N)CC3=C(C=CC=C3Cl)F",
"C1=CC(=CC(=C1)C(=N)N=NN)COC... | [
0.08656589686870575,
0.0445169135928154,
0.042479801923036575,
0.040033888071775436,
0.03407435864210129,
0.03293989226222038,
0.027952618896961212,
0.024394501000642776,
0.024218810722231865,
0.023781253024935722,
0.023587480187416077,
0.021125510334968567,
0.02104305289685726,
0.02026126... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,975 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M-H]- | null | null | 305.06109 | 20 | null | null | 1 | 244 | 0.086545 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.086545 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"C1CC1C(=O)C2=NN3C(CC(C3=N2)F)C4=C(C=CC=N4)Cl",
"C1C(=O)N(N=C2N1C=C(C=C2)N)CC3=C(C=CC=C3Cl)F",
"C1=CC(=CC(=C1)C(=N)N=NN)COC... | [
0.08654454350471497,
0.044087767601013184,
0.04218490421772003,
0.03964555263519287,
0.03328315541148186,
0.032275132834911346,
0.027614956721663475,
0.023978115990757942,
0.02358085662126541,
0.02314186654984951,
0.023076344281435013,
0.020837686955928802,
0.02063770964741707,
0.019850805... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,976 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M-H]- | null | null | 305.06109 | 30 | null | null | 1 | 244 | 0.07639 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.07639 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"C1=CC(=CC(=C1)C(=N)N=NN)COC2=C(C=C(C=C2)F)Cl",
"CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl",
"CN1C=CN2C(=C(C(=N2)N)CC3=C(C=CC(=C3)F)Cl)C1=O",
"CN1C=CN2C1=C(C=N2)CNC(=O)... | [
0.07638980448246002,
0.04830246418714523,
0.041856128722429276,
0.0372072272002697,
0.03321608528494835,
0.02843073196709156,
0.02831842377781868,
0.02467246539890766,
0.024050991982221603,
0.023679222911596298,
0.0212525837123394,
0.020515769720077515,
0.01980329491198063,
0.0180676523596... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,977 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M-H]- | null | null | 305.06109 | 60 | null | null | 1 | 244 | 0.071507 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.071507 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"C1=CC(=CC(=C1)C(=N)N=NN)COC2=C(C=C(C=C2)F)Cl",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"CC1=NN(C(=C1)NC(=O)C2=C(C=C(C=C2)Cl)F)CCC#N",
"CC1=NN(C(=C1)NC(=O)C2=C(C=C(C=C2)F)Cl)CCC#N",
"CN1C=CN2C1=C(C=N2)CNC(=... | [
0.07150653749704361,
0.0429820716381073,
0.03724706918001175,
0.03590764105319977,
0.02888152375817299,
0.0283914003521204,
0.025596149265766144,
0.023499425500631332,
0.022831931710243225,
0.022813044488430023,
0.020760590210556984,
0.01928863301873207,
0.01785494200885296,
0.016074135899... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,978 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+Cl]- | null | null | 341.03777 | 20 | null | null | 1 | 244 | 0.082594 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.082594 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl",
"C1=CC(=CC(=C1)C(=N)N=NN)COC2=C(C=C(C=C2)F)Cl",
"CN1C=CN2C(=C(C(=N2)N)CC3=C(C=CC(=C3)F)Cl)C1=O",
"CN1C=CN2C1=C(C=N2)CNC(=O)... | [
0.08259396255016327,
0.048129722476005554,
0.04606939107179642,
0.04290962964296341,
0.03558431565761566,
0.03247072547674179,
0.03199139982461929,
0.029802745208144188,
0.029537739232182503,
0.02543117105960846,
0.02393054962158203,
0.022861838340759277,
0.022140653803944588,
0.0211425591... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,979 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+Cl]- | null | null | 341.03777 | 20 | null | null | 1 | 244 | 0.090097 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.090097 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"C1C(=O)N(N=C2N1C=C(C=C2)N)CC3=C(C=CC=C3Cl)F",
"C1CC1C(=O)C2=NN3C(CC(C3=N2)F)C4=C(C=CC=N4)Cl",
"C1=CC(=CC(=C1)C(=N)N=NN)COC... | [
0.0900968462228775,
0.04479499161243439,
0.04070933163166046,
0.03365886211395264,
0.028047863394021988,
0.026366427540779114,
0.02432483248412609,
0.022714223712682724,
0.02223186194896698,
0.021539436653256416,
0.021471448242664337,
0.021413784474134445,
0.021357789635658264,
0.020859017... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,980 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+Cl]- | null | null | 341.03777 | 60 | null | null | 1 | 244 | 0.064162 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.064162 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"C1=CC(=CC(=C1)C(=N)N=NN)COC2=C(C=C(C=C2)F)Cl",
"CN1C=CN2C1=C(C=N2)CNC(=O)C3=CC(=C(C=C3)Cl)F",
"CC1=NN(C(=C1)NC(=O)C2=C(C=C(C=C2)Cl)F)CCC#N",
"CC1=NN(C(=C1)NC(=O)C2=C... | [
0.06416184455156326,
0.04491967707872391,
0.03667287901043892,
0.03558119386434555,
0.02841768227517605,
0.026049165055155754,
0.025540173053741455,
0.024994930252432823,
0.022013219073414803,
0.021267415955662727,
0.019659729674458504,
0.019557327032089233,
0.017388829961419106,
0.0147212... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,981 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+Cl]- | null | null | 341.03777 | 15 | null | null | 1 | 244 | 0.08948 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.08948 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"C1=CC(=CC(=C1)C(=N)N=NN)COC2=C(C=C(C=C2)F)Cl",
"C1C(CN1C(=O)C2=C(C=C(C=C2)F)Cl)NC3=NC=CN=C3",
"C1CC(OC1)C2=C(N=NN2CC3=C(C=... | [
0.0894802138209343,
0.03515041619539261,
0.030174456536769867,
0.019174989312887192,
0.01651286706328392,
0.01639842987060547,
0.016086652874946594,
0.015439771115779877,
0.01334797777235508,
0.013218268752098083,
0.012985777109861374,
0.012260050512850285,
0.012156239710748196,
0.01113363... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,982 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+Cl]- | null | null | 341.03777 | 20 | null | null | 1 | 244 | 0.089674 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.089674 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl",
"CC1(CCC2=C(C(=O)C3=C(C(=C(N=C3N21)Cl)F)N)C#N)C",
"CNC(=O)CN(C)C1=C(C=NC2=C(C=CC(=C21)Cl)F)C#N",
"C1=CC(=CC(=C1)C(=N)N=NN)COC2=C(C=C(C=C2)F)Cl",
"C1C(CN1C(=O)C2=C(C=C(C=C2)F)Cl)NC3=NC=CN=C3",
"C1CC(OC1)C2=C(N=NN2CC3=C(C=... | [
0.0896744504570961,
0.03501029312610626,
0.030484333634376526,
0.020095927640795708,
0.01753329113125801,
0.016095172613859177,
0.015491616912186146,
0.014133784919977188,
0.013154689222574234,
0.012711822986602783,
0.012678727507591248,
0.011868305504322052,
0.011584535241127014,
0.010841... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,983 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+H]+ | null | null | 307.07564 | 20 | null | null | 2 | 244 | 0.105284 | CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl | 0.108247 | [
"CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl",
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CN1C=CN2C1=C(C=N2)CNC(=O)C3=CC(=C(C=C3)Cl)F",
"COC1=NC=NC2=C1N=C(N2C3=CC=CC=C3F)CCCl",
"CN1C=CN2C(=C(C(=N2)N)CC3=C(C=CC(=C3)F)Cl)C1=O",
"COC1=C(C=C2C(=C1)N(C(=N2)CCl)CC3=NC=NC=C3)F",
"COC1=NC=NC2=C1N=C(N2C3=CC=C(C=C3)F)... | [
0.10824698209762573,
0.10528398305177689,
0.10453898459672928,
0.10175410658121109,
0.10162640362977982,
0.10036852955818176,
0.0988561138510704,
0.09871408343315125,
0.09835191071033478,
0.09629107266664505,
0.09493067115545273,
0.09409274905920029,
0.09178221225738525,
0.0915902629494667... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,984 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+H]+ | null | null | 307.07564 | 20 | null | null | 13 | 244 | 0.077102 | COC1=C(C=C2C(=C1)N(C(=N2)CCl)CC3=NC=NC=C3)F | 0.08901 | [
"COC1=C(C=C2C(=C1)N(C(=N2)CCl)CC3=NC=NC=C3)F",
"CN1C=CN2C1=C(C=N2)CNC(=O)C3=CC(=C(C=C3)Cl)F",
"C1=CC(=CC(=C1)F)C2=NC(=CO2)CN3C=C(N=N3)CCCl",
"C1=CC(=CC=C1C2=NC(=CO2)CN3C=C(N=N3)CCCl)F",
"COC1=NC=NC2=C1N=C(N2C3=CC=CC=C3F)CCCl",
"COC1=NC=NC2=C1N=C(N2C3=CC=C(C=C3)F)CCCl",
"CC1=C(C(=NN2C1=NN=C2C3=CC(=C(C=C3... | [
0.08900950103998184,
0.08490269631147385,
0.08238282054662704,
0.08095069974660873,
0.07952161133289337,
0.07946588844060898,
0.07919637113809586,
0.07887633144855499,
0.0784640908241272,
0.07801283895969391,
0.07743038237094879,
0.07727289199829102,
0.07710150629281998,
0.0768549665808677... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,985 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+H]+ | null | null | 307.07564 | 60 | null | null | 104 | 244 | 0.047412 | COC1=C(C=C2C(=C1)N(C(=N2)CCl)CC3=NC=NC=C3)F | 0.079991 | [
"COC1=C(C=C2C(=C1)N(C(=N2)CCl)CC3=NC=NC=C3)F",
"C1=CC(=CC=C1C2=NC(=CO2)CN3C=C(N=N3)CCCl)F",
"CC1=NC(=NC=C1)C2CC2C(=O)NC3=NC(=CC(=C3)F)Cl",
"C1=CC(=CC(=C1)F)C2=NC(=CO2)CN3C=C(N=N3)CCCl",
"CN1C=CN2C1=C(C=N2)CNC(=O)C3=CC(=C(C=C3)Cl)F",
"CC1=C(C(=NC=C1)C2CC2C(=O)NC3=CC(=NC=N3)Cl)F",
"C=CCNC1=NN=C(C=C1)C(=O)... | [
0.07999090105295181,
0.077304907143116,
0.07621792703866959,
0.07362744212150574,
0.06906218081712723,
0.06901247799396515,
0.06861373782157898,
0.0684390738606453,
0.06832175701856613,
0.06827810406684875,
0.06799205392599106,
0.06790893524885178,
0.06734544038772583,
0.06665971130132675,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,986 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+H]+ | null | null | 307.07564 | 30 | null | null | 126 | 244 | 0.046563 | COC1=C(C=C2C(=C1)N(C(=N2)CCl)CC3=NC=NC=C3)F | 0.081216 | [
"COC1=C(C=C2C(=C1)N(C(=N2)CCl)CC3=NC=NC=C3)F",
"CC1=NC(=NC=C1)C2CC2C(=O)NC3=NC(=CC(=C3)F)Cl",
"C1=CC(=CC=C1C2=NC(=CO2)CN3C=C(N=N3)CCCl)F",
"CC1=C(C(=NN2C1=NN=C2C3=CC(=C(C=C3)F)OC)Cl)C",
"C1=CC(=CC(=C1)F)C2=NC(=CO2)CN3C=C(N=N3)CCCl",
"C1=CC(=C(C(=C1)Cl)C(=O)NCCN2C=CN3C2=CC=N3)F",
"CN1C=CN2C1=C(C=N2)CNC(=... | [
0.0812157616019249,
0.07934528589248657,
0.07402334362268448,
0.07374907284975052,
0.07324212789535522,
0.07285691052675247,
0.07244187593460083,
0.07041008770465851,
0.07040310651063919,
0.07018591463565826,
0.06876901537179947,
0.06749023497104645,
0.06743092834949493,
0.0672696232795715... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,987 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+H]+ | null | null | 307.07564 | 20 | null | null | 1 | 244 | 0.076181 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.076181 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl",
"CCN1C(=C(C(=O)N2C1=NC=N2)C)C3=C(C=CC(=C3)F)Cl",
"C1C(CN1C(=O)C2=C(C=C(C=C2)F)Cl)NC3=NC=CN=C3",
"C1C(CN1C(=O)C2=C(C=C(C=C2)F)Cl)NC3=NC=CC=N3",
"CC1=C2C(=NN1C)C(=O)N(C=N2)CC3=C(C=CC=C3Cl)F",
"CC1=NN(C2=C1N=C(N(C2=O)C3=CC=... | [
0.07618051767349243,
0.06477228552103043,
0.06176384538412094,
0.06006520986557007,
0.05800982564687729,
0.05747543275356293,
0.05285676568746567,
0.052842553704977036,
0.05279015377163887,
0.05259616672992706,
0.0510118193924427,
0.0508827269077301,
0.050708722323179245,
0.050551321357488... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,988 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+H]+ | null | null | 307.07564 | 45 | null | null | 128 | 244 | 0.035471 | CC1=NC(=NC=C1)C2CC2C(=O)NC3=NC(=CC(=C3)F)Cl | 0.070893 | [
"CC1=NC(=NC=C1)C2CC2C(=O)NC3=NC(=CC(=C3)F)Cl",
"COC1=C(C=C2C(=C1)N(C(=N2)CCl)CC3=NC=NC=C3)F",
"C1=CC(=CC=C1C2=NC(=CO2)CN3C=C(N=N3)CCCl)F",
"CC1=C(C(=NC=C1)C2CC2C(=O)NC3=CC(=NC=N3)Cl)F",
"C1=CC(=CC(=C1)F)C2=NC(=CO2)CN3C=C(N=N3)CCCl",
"C1=CC(=C(C(=C1)Cl)C(=O)NCCN2C=CN3C2=CC=N3)F",
"CC1=C(C(=NN2C1=NN=C2C3=... | [
0.07089301943778992,
0.06946974992752075,
0.06608232110738754,
0.06398436427116394,
0.06234702095389366,
0.061603233218193054,
0.061292313039302826,
0.060741081833839417,
0.06065751612186432,
0.060475122183561325,
0.05915316566824913,
0.05894971638917923,
0.05850931257009506,
0.05714946985... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,989 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+H]+ | null | null | 307.07564 | 60 | null | null | 109 | 244 | 0.047124 | COC1=C(C=C2C(=C1)N(C(=N2)CCl)CC3=NC=NC=C3)F | 0.081112 | [
"COC1=C(C=C2C(=C1)N(C(=N2)CCl)CC3=NC=NC=C3)F",
"C1=CC(=CC=C1C2=NC(=CO2)CN3C=C(N=N3)CCCl)F",
"CC1=NC(=NC=C1)C2CC2C(=O)NC3=NC(=CC(=C3)F)Cl",
"C1=CC(=CC(=C1)F)C2=NC(=CO2)CN3C=C(N=N3)CCCl",
"CC1=C(C(=NC=C1)C2CC2C(=O)NC3=CC(=NC=N3)Cl)F",
"CN1C=CN2C1=C(C=N2)CNC(=O)C3=CC(=C(C=C3)Cl)F",
"CCCNC1=NC=C(C(=N1)OC2=C... | [
0.08111204952001572,
0.07838919013738632,
0.0773913636803627,
0.07472249120473862,
0.06986871361732483,
0.0698157399892807,
0.06918729096651077,
0.06917189806699753,
0.06892343610525131,
0.06886628270149231,
0.06866325438022614,
0.06853220611810684,
0.06753410398960114,
0.067205049097538,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,990 | test | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | [M+H]+ | null | null | 307.07564 | 20 | null | null | 1 | 244 | 0.076141 | O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 | 0.076141 | [
"O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1",
"CN1C(=O)CN=C2C1=CNC(=CN2C3=CC=CC=C3F)Cl",
"CCN1C(=C(C(=O)N2C1=NC=N2)C)C3=C(C=CC(=C3)F)Cl",
"C1C(CN1C(=O)C2=C(C=C(C=C2)F)Cl)NC3=NC=CN=C3",
"C1C(CN1C(=O)C2=C(C=C(C=C2)F)Cl)NC3=NC=CC=N3",
"CC1=C2C(=NN1C)C(=O)N(C=N2)CC3=C(C=CC=C3Cl)F",
"CC1=NN(C2=C1N=C(N(C2=O)C3=CC=... | [
0.07614060491323471,
0.06479361653327942,
0.0618402473628521,
0.06010199338197708,
0.058055683970451355,
0.05752187222242355,
0.05291152745485306,
0.05288439989089966,
0.05283264070749283,
0.05264338478446007,
0.05105459317564964,
0.050955772399902344,
0.050760574638843536,
0.0506120808422... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,991 | test | Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1 | [M+H]+ | null | null | 258.10372 | 20 | null | null | 1 | 1,588 | 0.128077 | Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1 | 0.128077 | [
"Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1",
"C1C2=CC=CC=C2CN1C(=O)C3=C(C(=NC=C3)N)F",
"C1CNC2=C1C=CC(=C2)C(=O)NC3=C(C=NC=C3)F",
"C1C2=C(CN1)C=C(C=C2)C(=O)NC3=C(C=NC=C3)F",
"C1CNC2=C1C=C(C=C2)C(=O)NC3=C(C=NC=C3)F",
"C=C(C1=CC=CC=C1F)NNC(=O)C2=CC=NC=C2",
"CCN1C=CN2C(=CC(=N2)C3=CC=C(C=C3)F)C1=O",
"CN1CN2C(=C(C(=... | [
0.12807711958885193,
0.11095545440912247,
0.10829748958349228,
0.10807289183139801,
0.10796354711055756,
0.10767138749361038,
0.1064126193523407,
0.10559049248695374,
0.10510152578353882,
0.10472539067268372,
0.1043081134557724,
0.10412793606519699,
0.1040455549955368,
0.10335949063301086,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,992 | test | Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1 | [M+H]+ | null | null | 258.10372 | 20 | null | null | 9 | 1,588 | 0.105148 | CC1=CC(=O)N(C(=N1)C)CC2=CC(=C(C=C2)F)C#N | 0.111025 | [
"CC1=CC(=O)N(C(=N1)C)CC2=CC(=C(C=C2)F)C#N",
"CCCN1C(=O)C(=CC(=N1)C2=CC=C(C=C2)F)C#N",
"CC1=CC(=NC(=O)N1CC2=CC(=C(C=C2)F)C#N)C",
"CC1(CN2C(=CC(=N2)C3=CC=C(C=C3)F)OC1)C#N",
"C1C(C1C(=O)N(CC#N)CC#N)C2=CC=C(C=C2)F",
"C1CC1N2C=CN(C2=O)CC3=CC(=C(C=C3)F)C#N",
"CC(C)N1C=C(C(=N1)C2=CC(=C(C=C2)C#N)F)C=O",
"CC1=... | [
0.11102460324764252,
0.10899912565946579,
0.1089625135064125,
0.10821741819381714,
0.10798000544309616,
0.10703884065151215,
0.10612495243549347,
0.10592252016067505,
0.10514815896749496,
0.1050301343202591,
0.10498486459255219,
0.10492366552352905,
0.10483092069625854,
0.10479491949081421... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,993 | test | Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1 | [M+H]+ | null | null | 258.10372 | 60 | null | null | 1 | 1,588 | 0.110185 | Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1 | 0.110185 | [
"Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1",
"C#CCNC(=O)CNC1=C2C=CC=C(C2=NC=C1)F",
"C#CCNC(=O)CNC1=C2C=CC(=CC2=NC=C1)F",
"CC1=CC(=NC(=O)N1CC2=CC(=C(C=C2)F)C#N)C",
"C1=CC(=C(C=C1CN2C=NC=CC2=O)C#CCN)F",
"CC1=CC(=O)N(C(=N1)C)CC2=CC(=C(C=C2)F)C#N",
"CC1=CC(=O)N(C(=N1)C)CC2=CC(=CC(=C2)F)C#N",
"CC1=C(C(=O)N(N=C1C)CC... | [
0.1101849228143692,
0.10553377121686935,
0.10515586286783218,
0.103708915412426,
0.10340195894241333,
0.10265649855136871,
0.10022708028554916,
0.10018198937177658,
0.09972582757472992,
0.09928859770298004,
0.0992477759718895,
0.09918264299631119,
0.09851010143756866,
0.09801022708415985,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,994 | test | Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1 | [M+H]+ | null | null | 258.10372 | 30 | null | null | 124 | 1,588 | 0.098045 | CC(=NNC(=O)C1=CC=CC=C1F)C2=CC=NC=C2 | 0.119351 | [
"CC(=NNC(=O)C1=CC=CC=C1F)C2=CC=NC=C2",
"CC(=NNC(=O)C1=CC=CC=C1F)C2=CN=CC=C2",
"CC(=NNC(=O)C1=CC(=CC=C1)F)C2=CC=NC=C2",
"C1=CC(=CC=C1CC(=O)NN=CC2=CC=NC=C2)F",
"CC(=NNC(=O)C1=CC=NC=C1)C2=CC(=CC=C2)F",
"CC1=CC(=NC(=O)N1CC2=CC(=C(C=C2)F)C#N)C",
"CC(=NNC(=O)C1=CC=CC=C1F)C2=CC=CC=N2",
"C=C(C1=CC=CC=C1F)NNC(... | [
0.11935091018676758,
0.11503691226243973,
0.11465395987033844,
0.1138627827167511,
0.11301897466182709,
0.11261236667633057,
0.11241669207811356,
0.1107969805598259,
0.11013728380203247,
0.10922915488481522,
0.10913485288619995,
0.1089138612151146,
0.10860005021095276,
0.10829053819179535,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,995 | test | Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1 | [M+H]+ | null | null | 258.10372 | 20 | null | null | 302 | 1,588 | 0.075083 | C1C2=CC=CC=C2CN1C(=O)C3=C(C(=NC=C3)N)F | 0.101545 | [
"C1C2=CC=CC=C2CN1C(=O)C3=C(C(=NC=C3)N)F",
"C1CC=C2C(=C1)NC(=O)C(=N2)C3=C(C=CC(=C3)F)N",
"C1C2=C(CN1C(=O)C3=CC(=CN=C3)F)C=C(C=C2)N",
"C1CN(C2=C1C=CC(=C2)N)C(=O)C3=CC(=CN=C3)F",
"C1C2=C(CN1C(=O)NC3=CC=C(C=C3)F)N=CC=C2",
"C1CN(C2=C1C=CC(=C2)F)C(=O)C3=CC(=NC=C3)N",
"C1C2=CC=CC=C2CN1C(=O)C3=C(N=CC(=C3)F)N",
... | [
0.10154516994953156,
0.10054697841405869,
0.10035110265016556,
0.09978939592838287,
0.09920387715101242,
0.09889198839664459,
0.09824627637863159,
0.09761758893728256,
0.0975729450583458,
0.09723684936761856,
0.09685970842838287,
0.09670983254909515,
0.09655982255935669,
0.0963715165853500... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,996 | test | Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1 | [M+H]+ | null | null | 258.10372 | 60 | null | null | 1 | 1,588 | 0.10994 | Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1 | 0.10994 | [
"Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1",
"C#CCNC(=O)CNC1=C2C=CC=C(C2=NC=C1)F",
"C#CCNC(=O)CNC1=C2C=CC(=CC2=NC=C1)F",
"CC1=CC(=NC(=O)N1CC2=CC(=C(C=C2)F)C#N)C",
"C1=CC(=C(C=C1CN2C=NC=CC2=O)C#CCN)F",
"CC1=CC(=O)N(C(=N1)C)CC2=CC(=C(C=C2)F)C#N",
"CC1=CC(=O)N(C(=N1)C)CC2=CC(=CC(=C2)F)C#N",
"CC1=C(C(=O)N(N=C1C)CC... | [
0.10994001477956772,
0.10589645802974701,
0.10551057755947113,
0.10388694703578949,
0.10372738540172577,
0.10292330384254456,
0.10051672905683517,
0.10037840157747269,
0.09998809546232224,
0.09959734976291656,
0.09955909103155136,
0.09947216510772705,
0.09887003898620605,
0.098298460245132... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,997 | test | Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1 | [M+H]+ | null | null | 258.10372 | 30 | null | null | 115 | 1,588 | 0.098718 | CC(=NNC(=O)C1=CC=CC=C1F)C2=CC=NC=C2 | 0.119639 | [
"CC(=NNC(=O)C1=CC=CC=C1F)C2=CC=NC=C2",
"CC(=NNC(=O)C1=CC=CC=C1F)C2=CN=CC=C2",
"CC(=NNC(=O)C1=CC(=CC=C1)F)C2=CC=NC=C2",
"C1=CC(=CC=C1CC(=O)NN=CC2=CC=NC=C2)F",
"CC(=NNC(=O)C1=CC=NC=C1)C2=CC(=CC=C2)F",
"CC1=CC(=NC(=O)N1CC2=CC(=C(C=C2)F)C#N)C",
"CC(=NNC(=O)C1=CC=CC=C1F)C2=CC=CC=N2",
"C=C(C1=CC=CC=C1F)NNC(... | [
0.11963877081871033,
0.1153792291879654,
0.11493870615959167,
0.113739013671875,
0.11318209767341614,
0.11289069801568985,
0.11271132528781891,
0.11116897314786911,
0.11046341806650162,
0.10961213707923889,
0.10926733165979385,
0.10921835154294968,
0.10882323235273361,
0.1083778664469719,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,998 | test | Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1 | [M+H]+ | null | null | 258.10372 | 20 | null | null | 259 | 1,588 | 0.075612 | C1C2=CC=CC=C2CN1C(=O)C3=C(C(=NC=C3)N)F | 0.101172 | [
"C1C2=CC=CC=C2CN1C(=O)C3=C(C(=NC=C3)N)F",
"C1CC=C2C(=C1)NC(=O)C(=N2)C3=C(C=CC(=C3)F)N",
"C1C2=C(CN1C(=O)C3=CC(=CN=C3)F)C=C(C=C2)N",
"C1CN(C2=C1C=CC(=C2)N)C(=O)C3=CC(=CN=C3)F",
"C1C2=C(CN1C(=O)NC3=CC=C(C=C3)F)N=CC=C2",
"C1CN(C2=C1C=CC(=C2)F)C(=O)C3=CC(=NC=C3)N",
"C1C2=CC=CC=C2CN1C(=O)C3=C(N=CC(=C3)F)N",
... | [
0.10117199271917343,
0.09966535121202469,
0.09960836917161942,
0.09905169904232025,
0.0984056368470192,
0.09829478710889816,
0.09743702411651611,
0.09703538566827774,
0.09672936797142029,
0.09645910561084747,
0.09640039503574371,
0.09594076871871948,
0.09588979184627533,
0.0954075008630752... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,999 | test | Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1 | [M+H]+ | null | null | 274.09863 | 20 | null | null | 232 | 1,340 | 0.137124 | CN1C=C(C2=NC(=CN2C1=O)CO)C3=CC=C(C=C3)F | 0.171924 | [
"CN1C=C(C2=NC(=CN2C1=O)CO)C3=CC=C(C=C3)F",
"CC1=C2C(=C)NN(C(=O)C2=NO1)CC3=CC=CC=C3F",
"CC1=C2C(=C(N=CC(=O)N2C)C3=CC=CC=C3F)NO1",
"CN1C=C(C2=C1C=CC=C2F)C3=CC(=NN3C)C(=O)O",
"CN1C=C(C2=C1C=CC(=C2)F)C3=CC(=NN3C)C(=O)O",
"CN1C=C(C2=C1C(=CC=C2)F)C3=CC(=NN3C)C(=O)O",
"CC1=C2C(=NO1)C(N=CC(=O)N2C)C3=CC=CC=C3F",... | [
0.17192405462265015,
0.16923847794532776,
0.16325080394744873,
0.16318055987358093,
0.1626613736152649,
0.16187578439712524,
0.16176825761795044,
0.16147463023662567,
0.16049297153949738,
0.16010954976081848,
0.15963250398635864,
0.1592211127281189,
0.1590995341539383,
0.1584797203540802,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,000 | test | Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1 | [M+H]+ | null | null | 274.09863 | 20 | null | null | 30 | 1,340 | 0.128532 | CN1C=C(C2=NC(=CN2C1=O)CO)C3=CC=C(C=C3)F | 0.144152 | [
"CN1C=C(C2=NC(=CN2C1=O)CO)C3=CC=C(C=C3)F",
"CC1=C2C(=C)NN(C(=O)C2=NO1)CC3=CC=CC=C3F",
"C1CNCC2C1N=C3C(=O)C4=C(N3C2=O)C=CC(=C4)F",
"C1CC1N2C=C(C(=O)C(=N2)C(=O)N)C3=CC=C(C=C3)F",
"CC1=C2NC(=O)C(C(=O)N2N=C1C)C3=CC=CC=C3F",
"C1C2(COC2)C3=C(C=C(N3)C4=C(C=NC=C4)F)C(=O)N1",
"CC1=NC=CN1CCN2C3=C(C=CC(=C3)F)C(=O)... | [
0.14415216445922852,
0.14013822376728058,
0.13974624872207642,
0.13931646943092346,
0.13732010126113892,
0.13715168833732605,
0.13562650978565216,
0.13510745763778687,
0.134893536567688,
0.1341129094362259,
0.13392677903175354,
0.1335226595401764,
0.13308553397655487,
0.13301827013492584,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,001 | test | Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1 | [M+H]+ | null | null | 274.09863 | 60 | null | null | 67 | 1,340 | 0.119617 | CC1=C2C(=C)NN(C(=O)C2=NO1)CC3=CC=CC=C3F | 0.147237 | [
"CC1=C2C(=C)NN(C(=O)C2=NO1)CC3=CC=CC=C3F",
"CN1C=C(C2=NC(=CN2C1=O)CO)C3=CC=C(C=C3)F",
"CN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=CC=C3F",
"C1CNCC2C1N=C3C(=O)C4=C(N3C2=O)C=CC(=C4)F",
"CC1=C2NC(=O)C(C(=O)N2N=C1C)C3=CC=CC=C3F",
"CC1=NC=CN1CCN2C3=C(C=CC=C3F)C(=O)C2=O",
"CC1=NC=CN1CCN2C3=C(C=CC(=C3)F)C(=O)C2=O",
... | [
0.14723744988441467,
0.14399392902851105,
0.13655255734920502,
0.13461804389953613,
0.13448186218738556,
0.1335265338420868,
0.13320691883563995,
0.13293291628360748,
0.13270434737205505,
0.13202188909053802,
0.1314074695110321,
0.13094168901443481,
0.13014264404773712,
0.13000346720218658... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,002 | test | Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1 | [M+H]+ | null | null | 274.09863 | 30 | null | null | 13 | 1,340 | 0.110121 | CN1C=C(C2=NC(=CN2C1=O)CO)C3=CC=C(C=C3)F | 0.121163 | [
"CN1C=C(C2=NC(=CN2C1=O)CO)C3=CC=C(C=C3)F",
"CN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=CC=C3F",
"CC1=C2C(=C)NN(C(=O)C2=NO1)CC3=CC=CC=C3F",
"CC1=NC=CN1CCN2C3=C(C=CC(=C3)F)C(=O)C2=O",
"CC1=C2NC(=O)C(C(=O)N2N=C1C)C3=CC=CC=C3F",
"CN1C=C(C(=N1)CN2C(=O)C3=CC=CC=C3C2=O)CF",
"CN1C=CN2C(=C(C(=N2)C3=CC=C(C=C3)F)CO)C1=O",... | [
0.12116315960884094,
0.1178656667470932,
0.11751418560743332,
0.11473254859447479,
0.11405853927135468,
0.1136881560087204,
0.11330448091030121,
0.11317980289459229,
0.1119871437549591,
0.11051949858665466,
0.11047472804784775,
0.11017540097236633,
0.11012069880962372,
0.11010658740997314,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,003 | test | Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1 | [M+H]+ | null | null | 274.09863 | 20 | null | null | 1 | 1,340 | 0.118914 | Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1 | 0.118914 | [
"Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1",
"C1CC1N2C=C(C(=O)C(=N2)C(=O)N)C3=CC=C(C=C3)F",
"CC1=C2NC(=O)C(C(=O)N2N=C1C)C3=CC=CC=C3F",
"CN1C=C(C(=N1)CN2C(=O)C3=CC=CC=C3C2=O)CF",
"CC1=C2NC(=O)C(C(=O)N2N=C1C)C3=CC=C(C=C3)F",
"COC(=O)CC1=CN2C(=N1)C=C(N2)C3=CC=C(C=C3)F",
"C1CNCC2C1N=C3C(=O)C4=C(N3C2=O)C=CC(=C4)F",
... | [
0.11891373246908188,
0.11039175093173981,
0.10932255536317825,
0.10893546789884567,
0.10858213901519775,
0.10814385116100311,
0.10769644379615784,
0.10701198130846024,
0.10697394609451294,
0.1066342294216156,
0.10593637824058533,
0.10553403943777084,
0.10530736297369003,
0.1052311733365058... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,004 | test | Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1 | [M+H]+ | null | null | 274.09863 | 60 | null | null | 61 | 1,340 | 0.123341 | CC1=C2C(=C)NN(C(=O)C2=NO1)CC3=CC=CC=C3F | 0.150449 | [
"CC1=C2C(=C)NN(C(=O)C2=NO1)CC3=CC=CC=C3F",
"CN1C=C(C2=NC(=CN2C1=O)CO)C3=CC=C(C=C3)F",
"CN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=CC=C3F",
"CC1=C2NC(=O)C(C(=O)N2N=C1C)C3=CC=CC=C3F",
"CC1=C2C(=NO1)C(N=CC(=O)N2C)C3=CC=CC=C3F",
"CC1=C2C(=C(N=CC(=O)N2C)C3=CC=CC=C3F)NO1",
"CC1=NC=CN1CCN2C3=C(C=CC(=C3)F)C(=O)C2=O",
... | [
0.15044939517974854,
0.14581163227558136,
0.13997551798820496,
0.13947772979736328,
0.1373908966779709,
0.13653019070625305,
0.1348094940185547,
0.13463716208934784,
0.13458724319934845,
0.1344556361436844,
0.13413700461387634,
0.13403138518333435,
0.1339254081249237,
0.13389873504638672,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,005 | test | Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1 | [M+H]+ | null | null | 274.09863 | 30 | null | null | 14 | 1,340 | 0.112454 | CN1C=C(C2=NC(=CN2C1=O)CO)C3=CC=C(C=C3)F | 0.121905 | [
"CN1C=C(C2=NC(=CN2C1=O)CO)C3=CC=C(C=C3)F",
"CN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=CC=C3F",
"CC1=C2C(=C)NN(C(=O)C2=NO1)CC3=CC=CC=C3F",
"CC1=NC(=NC(=N1)OC)C2C(=O)CC3=C2C=CC=C3F",
"CC1=C2NC(=O)C(C(=O)N2N=C1C)C3=CC=CC=C3F",
"CC1=NC=CN1CCN2C3=C(C=CC(=C3)F)C(=O)C2=O",
"CC1=C2C(=NO1)C(N=CC(=O)N2C)C3=CC=CC=C3F",
... | [
0.1219053640961647,
0.12134130299091339,
0.11891108006238937,
0.11805595457553864,
0.11797960102558136,
0.11582653969526291,
0.114444300532341,
0.1140073835849762,
0.11364902555942535,
0.11345931887626648,
0.11317503452301025,
0.11313944309949875,
0.11307227611541748,
0.11245398968458176,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,006 | test | Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1 | [M+H]+ | null | null | 274.09863 | 20 | null | null | 1 | 1,340 | 0.123916 | Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1 | 0.123916 | [
"Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1",
"CCOC(=O)C1=C(N=C2N1N=CC3=C2C=CC(=C3)F)C",
"C1C(C(C(=CC1=O)O)N2C=NC=N2)C3=CC=C(C=C3)F",
"CC1=C(C=C(C=C1)C2=CN3C=C(N(C3=N2)C)C(=O)O)F",
"COC(=O)CN1C=C(C=N1)C2=CNC3=C2C=CC(=C3)F",
"COC(=O)CC1=CN2C(=N1)C=C(N2)C3=CC=C(C=C3)F",
"CCOC(=O)C1=C(N=C2N1N=CC3=C2C=C(C=C3)F)C",
"... | [
0.12391605228185654,
0.12191002815961838,
0.11887660622596741,
0.11866424977779388,
0.11711205542087555,
0.11706668138504028,
0.11630535870790482,
0.11591630429029465,
0.11546926945447922,
0.1153898686170578,
0.11530238389968872,
0.11445951461791992,
0.11407874524593353,
0.1140624135732650... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,007 | test | CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1 | [M+H]+ | null | null | 274.09863 | 20 | null | null | 573 | 1,340 | 0.093797 | CC1=C(N=C2N1C=C(N2C)C(=O)O)C3=CC=CC=C3F | 0.155035 | [
"CC1=C(N=C2N1C=C(N2C)C(=O)O)C3=CC=CC=C3F",
"C1CNCC2C1N=C3C(=O)C4=C(N3C2=O)C=CC(=C4)F",
"CN1C=C(C=N1)C2=C(C3=C(N2)C(=CC(=C3)OC)F)C=O",
"C1C(=O)CN1C2=NC=C(C=N2)C3=CC=CC(=C3F)CO",
"C1C2(COC2)C3=C(C=C(N3)C4=C(C=NC=C4)F)C(=O)N1",
"CN1C=C(C2=C1C=CC=C2F)C3=CC(=NN3C)C(=O)O",
"CN1C=C(C=N1)C2=C(C3=C(N2)C(=CC=C3)F... | [
0.15503542125225067,
0.15418024361133575,
0.15336382389068604,
0.15189896523952484,
0.15120646357536316,
0.1495712697505951,
0.14915472269058228,
0.14907827973365784,
0.1479748636484146,
0.14777331054210663,
0.1467611938714981,
0.14639022946357727,
0.14632177352905273,
0.14627012610435486,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,008 | test | CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1 | [M+H]+ | null | null | 274.09863 | 20 | null | null | 378 | 1,340 | 0.125782 | CC1=C(N=C2N1C=C(N2C)C(=O)O)C3=CC=CC=C3F | 0.172328 | [
"CC1=C(N=C2N1C=C(N2C)C(=O)O)C3=CC=CC=C3F",
"CN1C2=C(C=C1C3=C(C=NN3C)C(=O)O)C(=CC=C2)F",
"CN1C=C(C=N1)C2=C(C3=C(N2)C(=CC(=C3)OC)F)C=O",
"C1C(=O)CN1C2=NC=C(C=N2)C3=CC=CC(=C3F)CO",
"CN1C=C(C=N1)C2=C(C3=C(N2)C(=CC=C3)F)C(=O)OC",
"C1=CC2=C(C=CN2CC3=C(OC=C3)C(=O)NN)C(=C1)F",
"C1=CC2=C(C=CN2CC3=C(OC=C3)C(=O)NN... | [
0.1723284274339676,
0.16685107350349426,
0.16618533432483673,
0.1656322330236435,
0.1644020974636078,
0.16400080919265747,
0.16360801458358765,
0.16323749721050262,
0.16322264075279236,
0.16303056478500366,
0.16222232580184937,
0.16205935180187225,
0.16176177561283112,
0.1613362431526184,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,009 | test | CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1 | [M+H]+ | null | null | 274.09863 | 60 | null | null | 54 | 1,340 | 0.083735 | CN1C=CN2C(=C(C(=N2)C3=CC=C(C=C3)F)CO)C1=O | 0.099339 | [
"CN1C=CN2C(=C(C(=N2)C3=CC=C(C=C3)F)CO)C1=O",
"C1CC2=C(C(=O)C1)C(=NN2C3=CC=CC=C3F)C(=O)N",
"CC1=NC=CN1CCN2C3=C(C=CC=C3F)C(=O)C2=O",
"CN1C=C(C2=NC(=CN2C1=O)CO)C3=CC=C(C=C3)F",
"CC1=NC=CN1CCN2C3=C(C=C(C=C3)F)C(=O)C2=O",
"C1=CC2=C(C=CN2CC3=C(OC=C3)C(=O)NN)C=C1F",
"CCN1C=C(C=N1)C(=O)C2=CC3=C(CNC3=O)C(=C2)F",... | [
0.09933876991271973,
0.0992530956864357,
0.0967438817024231,
0.09605254977941513,
0.09597562253475189,
0.09462129324674606,
0.09428597241640091,
0.09372817724943161,
0.09361264854669571,
0.09315145015716553,
0.0926113873720169,
0.0925164595246315,
0.09250450134277344,
0.09250245988368988,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,010 | test | CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1 | [M+H]+ | null | null | 274.09863 | 20 | null | null | 1 | 1,340 | 0.129324 | CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1 | 0.129324 | [
"CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1",
"C1=CC=C(C=C1)N(C=O)NC(=O)NC2=CC=C(C=C2)F",
"C1=CC(=CN=C1)NC(=O)CNC(=O)C2=CC=C(C=C2)F",
"C1=CC(=CN=C1)CNC(=O)C(=O)NC2=CC=C(C=C2)F",
"CN1C=C(C(=N1)CN2C(=O)C3=CC=CC=C3C2=O)CF",
"C1=CC=C(C(=C1)C(=O)NN)NC(=O)C2=CC=C(C=C2)F",
"C1=CC(=CN=C1)NC(=O)C(=O)NCC2=CC=C(C=C2)... | [
0.12932442128658295,
0.07998453080654144,
0.07994828373193741,
0.0792158842086792,
0.0789298415184021,
0.07847646623849869,
0.07806809991598129,
0.07737916707992554,
0.07731200009584427,
0.07708153128623962,
0.07705819606781006,
0.07649177312850952,
0.07594739645719528,
0.07537129521369934... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,011 | test | CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1 | [M+H]+ | null | null | 274.09863 | 45 | null | null | 93 | 1,340 | 0.090196 | C1CC2=C(C(=O)C1)C(=NN2C3=CC=CC=C3F)C(=O)N | 0.10878 | [
"C1CC2=C(C(=O)C1)C(=NN2C3=CC=CC=C3F)C(=O)N",
"C1=CC2=C(C=CN2CC3=C(OC=C3)C(=O)NN)C=C1F",
"C1=CC2=C(C=CN2CC3=C(OC=C3)C(=O)NN)C(=C1)F",
"C1=CC2=C(C=CN2CC3=CC(=CO3)C(=O)NN)C=C1F",
"C1=CC2=C(C=C1F)C(=O)C(=O)N2CCCN3C=CN=C3",
"C1=CC2=C(C=CN2CC3=CC(=CO3)C(=O)NN)C(=C1)F",
"C1CN(C1C2=CC=C(C=C2)F)C(=O)C3=NC=CNC3=O... | [
0.10877985507249832,
0.10798002779483795,
0.10695677250623703,
0.10686270147562027,
0.10526631027460098,
0.10463716089725494,
0.10412665456533432,
0.10401719808578491,
0.10392776131629944,
0.10362058877944946,
0.10316325724124908,
0.10286614298820496,
0.10262453556060791,
0.101699806749820... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,012 | test | CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1 | [M+H]+ | null | null | 274.09863 | 60 | null | null | 42 | 1,340 | 0.083179 | C1CC2=C(C(=O)C1)C(=NN2C3=CC=CC=C3F)C(=O)N | 0.097949 | [
"C1CC2=C(C(=O)C1)C(=NN2C3=CC=CC=C3F)C(=O)N",
"CN1C=CN2C(=C(C(=N2)C3=CC=C(C=C3)F)CO)C1=O",
"CC1=NC=CN1CCN2C3=C(C=CC=C3F)C(=O)C2=O",
"C1CN(C1C2=CC=C(C=C2)F)C(=O)C3=NC=CNC3=O",
"CC1=NC=CN1CCN2C3=C(C=C(C=C3)F)C(=O)C2=O",
"CN1C=C(C2=NC(=CN2C1=O)CO)C3=CC=C(C=C3)F",
"C1=CC2=C(C=CN2CC3=C(OC=C3)C(=O)NN)C=C1F",
... | [
0.09794870764017105,
0.09527598321437836,
0.09328261017799377,
0.09297950565814972,
0.09295322000980377,
0.09221567213535309,
0.0922105610370636,
0.0920177549123764,
0.09116573631763458,
0.09053604304790497,
0.09050959348678589,
0.0901520699262619,
0.08964300900697708,
0.08899858593940735,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,013 | test | CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1 | [M+H]+ | null | null | 274.09863 | 20 | null | null | 1 | 1,340 | 0.121626 | CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1 | 0.121626 | [
"CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1",
"C1=CC=C(C=C1)N(C=O)NC(=O)NC2=CC=C(C=C2)F",
"C1=CC(=CN=C1)NC(=O)CNC(=O)C2=CC=C(C=C2)F",
"CC1=C(C=C(C=C1)N2C(=O)C=C(N3C2=NC(=O)C3)F)C",
"C1C(C(C(=CC1=O)O)N2C=NC=N2)C3=CC=C(C=C3)F",
"C1=CC(=CN=C1)CNC(=O)C(=O)NC2=CC=C(C=C2)F",
"C1=CC=C(C(=C1)OCCOC2=NN=C3N2C=CC=C3)... | [
0.12162628024816513,
0.08654513955116272,
0.07774560898542404,
0.07712975889444351,
0.07653018087148666,
0.075232595205307,
0.07477643340826035,
0.07454275339841843,
0.07445594668388367,
0.07382404804229736,
0.07366377860307693,
0.07350213080644608,
0.07344257086515427,
0.07322373241186142... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,014 | test | CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1 | [M+H]+ | null | null | 274.09863 | 45 | null | null | 104 | 1,340 | 0.087456 | C1CC2=C(C(=O)C1)C(=NN2C3=CC=CC=C3F)C(=O)N | 0.107156 | [
"C1CC2=C(C(=O)C1)C(=NN2C3=CC=CC=C3F)C(=O)N",
"C1=CC2=C(C=CN2CC3=C(OC=C3)C(=O)NN)C=C1F",
"C1=CC2=C(C=CN2CC3=C(OC=C3)C(=O)NN)C(=C1)F",
"C1=CC2=C(C=CN2CC3=CC(=CO3)C(=O)NN)C=C1F",
"C1=CC2=C(C=C1F)C(=O)C(=O)N2CCCN3C=CN=C3",
"C1CN(C1C2=CC=C(C=C2)F)C(=O)C3=NC=CNC3=O",
"C1=CC2=C(C=CN2CC3=CC(=CO3)C(=O)NN)C(=C1)F... | [
0.10715607553720474,
0.10545654594898224,
0.10477057099342346,
0.10476610064506531,
0.10470021516084671,
0.10349361598491669,
0.10267867892980576,
0.10067924857139587,
0.09992164373397827,
0.09978592395782471,
0.09976667910814285,
0.09958959370851517,
0.09923972189426422,
0.099173262715339... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,015 | test | CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31 | [M+H]+ | null | null | 262.0874 | 20 | null | null | 16 | 1,768 | 0.156415 | Cc1cc(-c2ccc(F)cc2)c(C(=O)O)c(=O)n1C | 0.180897 | [
"Cc1cc(-c2ccc(F)cc2)c(C(=O)O)c(=O)n1C",
"Cc1[nH]c(C)c(-c2ccc(F)cc2)c(=O)c1C(=O)O",
"CNC(=O)c1cc(O)c(-c2ccc(F)cc2)c(O)c1",
"Cc1c(-c2ccc(F)cc2)c(=O)c(C(=O)O)cn1C",
"COC(=O)c1cc(OC)c(-c2ccc(F)cc2)cn1",
"COC(=O)c1ccc(OC)c(-c2ccc(F)cc2)n1",
"CC(=O)c1c(O)cc(C)n(-c2ccc(F)cc2)c1=O",
"COC(=O)c1cc(C2CC2)c2cc(O)... | [
0.1808973252773285,
0.17240010201931,
0.1716696172952652,
0.16883021593093872,
0.16611161828041077,
0.16555169224739075,
0.1638854742050171,
0.16364477574825287,
0.16362392902374268,
0.16240856051445007,
0.1609516143798828,
0.15960796177387238,
0.1590515822172165,
0.15779350697994232,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,016 | test | CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31 | [M+H]+ | null | null | 262.0874 | 20 | null | null | 19 | 1,768 | 0.153243 | Cc1cc(-c2ccc(F)cc2)c(C(=O)O)c(=O)n1C | 0.176226 | [
"Cc1cc(-c2ccc(F)cc2)c(C(=O)O)c(=O)n1C",
"Cc1[nH]c(C)c(-c2ccc(F)cc2)c(=O)c1C(=O)O",
"CNC(=O)c1cc(O)c(-c2ccc(F)cc2)c(O)c1",
"Cc1c(-c2ccc(F)cc2)c(=O)c(C(=O)O)cn1C",
"COC(=O)c1cc(OC)c(-c2ccc(F)cc2)cn1",
"COC(=O)c1cc(C2CC2)c2cc(O)cc(F)c2n1",
"COC(=O)c1ccc(OC)c(-c2ccc(F)cc2)n1",
"CC(=O)c1c(O)cc(C)n(-c2ccc(F... | [
0.17622564733028412,
0.1713539958000183,
0.16791264712810516,
0.16655117273330688,
0.16435299813747406,
0.16397981345653534,
0.16363467276096344,
0.16147498786449432,
0.16091252863407135,
0.16082949936389923,
0.15970471501350403,
0.15873214602470398,
0.1574508249759674,
0.15711119771003723... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,017 | test | CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31 | [M+H]+ | null | null | 262.0874 | 60 | null | null | 44 | 1,768 | 0.121224 | CNC(=O)c1cc(O)c(-c2ccc(F)cc2)c(O)c1 | 0.147416 | [
"CNC(=O)c1cc(O)c(-c2ccc(F)cc2)c(O)c1",
"Cc1[nH]c(C)c(-c2ccc(F)cc2)c(=O)c1C(=O)O",
"Cc1cc(-c2ccc(F)cc2)c(C(=O)O)c(=O)n1C",
"COC(=O)c1cc(C2CC2)c2cc(O)cc(F)c2n1",
"Cc1c(-c2ccc(F)cc2)c(=O)c(C(=O)O)cn1C",
"COC(=O)c1cc(-c2ccc(F)cc2)c(=O)n(C)c1",
"COC(=O)c1ccc(OC)c(-c2ccc(F)cc2)n1",
"COC(=O)c1cc(OC)c(-c2ccc(... | [
0.14741569757461548,
0.14660118520259857,
0.14421039819717407,
0.1434551626443863,
0.1428784877061844,
0.14060351252555847,
0.14046677947044373,
0.1398908942937851,
0.13871614634990692,
0.13822007179260254,
0.13746242225170135,
0.13470584154129028,
0.1331312507390976,
0.13191480934619904,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,018 | test | CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31 | [M+H]+ | null | null | 262.0874 | 20 | null | null | 589 | 1,768 | 0.11732 | COc1ccc(F)c(NC(=O)c2cccc(O)c2)c1 | 0.159914 | [
"COc1ccc(F)c(NC(=O)c2cccc(O)c2)c1",
"COc1ccc(F)c(NC(=O)Oc2ccccc2)c1",
"NC(=O)c1ccc(Oc2ccccc2CO)c(F)c1",
"Cc1ccc(F)c(NC(=O)c2cccc(O)c2O)c1",
"COc1ccc(NC(=O)Oc2ccccc2)c(F)c1",
"NC(=O)c1ccc(Oc2cccc(CO)c2)c(F)c1",
"Cc1cc(C(=O)CC(=O)c2cncc(F)c2)c(C)o1",
"CCOC(=O)c1c[nH]cc(-c2cccc(F)c2)c1=O",
"Cc1ccc(NC(=... | [
0.159913569688797,
0.15876856446266174,
0.15758176147937775,
0.15595918893814087,
0.15520790219306946,
0.15421442687511444,
0.15416978299617767,
0.15351006388664246,
0.153390035033226,
0.15312471985816956,
0.15293684601783752,
0.1527036428451538,
0.15203630924224854,
0.15188945829868317,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,019 | test | CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31 | [M+H]+ | null | null | 262.0874 | 75 | null | null | 151 | 1,768 | 0.118875 | CNC(=O)c1cc(O)c(-c2ccc(F)cc2)c(O)c1 | 0.154651 | [
"CNC(=O)c1cc(O)c(-c2ccc(F)cc2)c(O)c1",
"Cc1c(-c2ccc(F)cc2)c(=O)c(C(=O)O)cn1C",
"CCn1ccc(C(=O)c2ccc(F)cc2)c1C(=O)O",
"Cc1[nH]c(C)c(-c2ccc(F)cc2)c(=O)c1C(=O)O",
"COC(=O)c1cc(C2CC2)c2cc(O)cc(F)c2n1",
"Cc1cc(-c2ccc(F)cc2)c(C(=O)O)c(=O)n1C",
"Cc1ccc(NC(=O)c2cc(O)cc(O)c2)c(F)c1",
"CC(=O)c1c(O)cc(C)n(-c2ccc(... | [
0.15465086698532104,
0.15334612131118774,
0.15153318643569946,
0.15018093585968018,
0.15017184615135193,
0.1462109386920929,
0.1446654200553894,
0.14404769241809845,
0.14327161014080048,
0.14282837510108948,
0.13985979557037354,
0.13941869139671326,
0.13931073248386383,
0.13924643397331238... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,020 | test | Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1 | [M-H]- | null | null | 308.03983 | 20 | null | null | 456 | 678 | 0.041656 | CC1=C(C=CC(=C1)N2C=CC(=CC2=O)C(=O)OC)OSF | 0.086372 | [
"CC1=C(C=CC(=C1)N2C=CC(=CC2=O)C(=O)OC)OSF",
"CC1=CSC(=C1NC(=O)C2=CC(=C(C=C2)OC)F)C(=O)O",
"CC1=CSC(=C1NC(=O)C2=CC(=C(C=C2)F)OC)C(=O)O",
"CC1=CSC(=C1NC(=O)C2=C(C=CC=C2F)OC)C(=O)O",
"CC1=C(SC(=C1)NC(=O)C2=CC(=C(C=C2)F)OC)C(=O)O",
"CC1=C(SC(=C1)NC(=O)C2=CC(=C(C=C2)OC)F)C(=O)O",
"C1CC2(C(C1O)C(=O)NC2=O)SC(=... | [
0.0863724797964096,
0.08360010385513306,
0.08292733132839203,
0.08021653443574905,
0.08017183840274811,
0.08001494407653809,
0.0788726806640625,
0.07577219605445862,
0.07470723986625671,
0.07418650388717651,
0.07298143953084946,
0.07204296439886093,
0.07171967625617981,
0.0717007964849472,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,021 | test | Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1 | [M-H]- | null | null | 308.03983 | 20 | null | null | 15 | 678 | 0.058267 | CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C(C#N)C(=O)C2CC2)F | 0.066685 | [
"CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C(C#N)C(=O)C2CC2)F",
"C1CC2(C(C1O)C(=O)NC2=O)SC(=O)C3=CC=C(C=C3)F",
"C1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC=CC=C2F",
"C1C(CN1C(=O)C2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)F",
"CS(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)O)F",
"CS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=CC=C2F)O",
"CC(C(=O)OC... | [
0.06668509542942047,
0.06609279662370682,
0.06492612510919571,
0.06454843282699585,
0.0634741336107254,
0.0627099871635437,
0.06265322864055634,
0.062095895409584045,
0.061562344431877136,
0.06038482487201691,
0.05941765755414963,
0.05940776318311691,
0.05895280838012695,
0.058702535927295... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,022 | test | Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1 | [M-H]- | null | null | 308.03983 | 60 | null | null | 495 | 678 | 0.016837 | CC1=CSC(=C1NC(=O)C2=CC(=C(C=C2)F)OC)C(=O)O | 0.067911 | [
"CC1=CSC(=C1NC(=O)C2=CC(=C(C=C2)F)OC)C(=O)O",
"CC1=CSC(=C1NC(=O)C2=C(C=CC=C2F)OC)C(=O)O",
"CC1=CSC(=C1NC(=O)C2=CC(=C(C=C2)OC)F)C(=O)O",
"CC1=C(C=CC(=C1)N2C=CC(=CC2=O)C(=O)OC)OSF",
"CC1=C(SC(=C1)NC(=O)C2=CC(=C(C=C2)F)OC)C(=O)O",
"CC1=C(SC(=C1)NC(=O)C2=CC(=C(C=C2)OC)F)C(=O)O",
"CC1=CSC(=C1NC(=O)C2=C(C=C(C... | [
0.06791066378355026,
0.06669223308563232,
0.0666370689868927,
0.0646834522485733,
0.06361681967973709,
0.06195792555809021,
0.060019515454769135,
0.059865206480026245,
0.059195928275585175,
0.05832616984844208,
0.05707307532429695,
0.05599416047334671,
0.055046722292900085,
0.0541248954832... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,023 | test | Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1 | [M-H]- | null | null | 308.03983 | 20 | null | null | 1 | 678 | 0.071713 | Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1 | 0.071713 | [
"Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1",
"CC(C(=O)OC)N1C(=O)C(=CC2=CC=CC=C2F)SC1=O",
"CC(C(=O)OC)N1C(=O)C(=CC2=CC=C(C=C2)F)SC1=O",
"CCOC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)F)SC1=O",
"CCOC(=O)CN1C(=O)C(=CC2=CC=CC=C2F)SC1=O",
"CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C(C#N)C(=O)C2CC2)F",
"C1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)... | [
0.07171252369880676,
0.05611160770058632,
0.05406542867422104,
0.05384274572134018,
0.0527789369225502,
0.04638341814279556,
0.044246479868888855,
0.042694177478551865,
0.04251805692911148,
0.040163516998291016,
0.03879717364907265,
0.038578249514102936,
0.03824403136968613,
0.035636313259... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,024 | test | Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1 | [M-H]- | null | null | 308.03983 | 45 | null | null | 18 | 678 | 0.064508 | C1CC2(C(C1O)C(=O)NC2=O)SC(=O)C3=CC=C(C=C3)F | 0.074397 | [
"C1CC2(C(C1O)C(=O)NC2=O)SC(=O)C3=CC=C(C=C3)F",
"C1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC=CC=C2F",
"C1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC=C(C=C2)F",
"CCOC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)F)SC1=O",
"CS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=CC=C2F)O",
"CS(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)O)F",
"CC1=CSC(=C1NC(=O... | [
0.07439722120761871,
0.0701163187623024,
0.06915313005447388,
0.06914741545915604,
0.06899198144674301,
0.0688682571053505,
0.0683295726776123,
0.06810879707336426,
0.06792345643043518,
0.06638695299625397,
0.06628277897834778,
0.06576629728078842,
0.0655822828412056,
0.06535106897354126,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,025 | test | Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1 | [M-H]- | null | null | 308.03983 | 60 | null | null | 459 | 678 | 0.013069 | CC1=CSC(=C1NC(=O)C2=CC(=C(C=C2)F)OC)C(=O)O | 0.062375 | [
"CC1=CSC(=C1NC(=O)C2=CC(=C(C=C2)F)OC)C(=O)O",
"CC1=CSC(=C1NC(=O)C2=C(C=CC=C2F)OC)C(=O)O",
"CC1=CSC(=C1NC(=O)C2=CC(=C(C=C2)OC)F)C(=O)O",
"CC1=C(SC(=C1)NC(=O)C2=CC(=C(C=C2)F)OC)C(=O)O",
"CC1=C(C=CC(=C1)N2C=CC(=CC2=O)C(=O)OC)OSF",
"CC1=C(SC(=C1)NC(=O)C2=CC(=C(C=C2)OC)F)C(=O)O",
"CC1=CC(=C(S1)NC(=O)C2=CC(=C... | [
0.062375299632549286,
0.06125347688794136,
0.060745738446712494,
0.057585299015045166,
0.05729179084300995,
0.05565565824508667,
0.05480678379535675,
0.05451284348964691,
0.05418787896633148,
0.05301777273416519,
0.05084429308772087,
0.05070840194821358,
0.04907446727156639,
0.048792790621... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,026 | test | Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1 | [M-H]- | null | null | 308.03983 | 20 | null | null | 125 | 678 | -0.024963 | C1=COC(=C1)CNS(=O)(=O)C2=C(C=C(C=C2)F)C#CCO | 0.003139 | [
"C1=COC(=C1)CNS(=O)(=O)C2=C(C=C(C=C2)F)C#CCO",
"C1=COC(=C1)CNS(=O)(=O)C2=C(C=C(C=C2)C#CCO)F",
"C1=COC(=C1)CNS(=O)(=O)C2=CC(=C(C=C2)C#CCO)F",
"CS(=O)(=O)C1=C(C=CC(=C1)F)C(=O)C2=C(ON=C2)C3CC3",
"CS(=O)(=O)C1=C(C=C(C=C1)F)C(=O)C2=C(ON=C2)C3CC3",
"CCOC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)F)SC1=O",
"CC(=O)NC1=CC=CC=... | [
0.003139166161417961,
-0.0015461191069334745,
-0.003299754112958908,
-0.008270610123872757,
-0.008322682231664658,
-0.010032610967755318,
-0.011541055515408516,
-0.011863930150866508,
-0.01292688213288784,
-0.013098440133035183,
-0.013451773673295975,
-0.014154844917356968,
-0.01416942942887... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,027 | test | Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1 | [M-H]- | null | null | 308.03983 | 45 | null | null | 1 | 678 | 0.060862 | Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1 | 0.060862 | [
"Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1",
"C1CC2(C(C1O)C(=O)NC2=O)SC(=O)C3=CC=C(C=C3)F",
"CCOC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)F)SC1=O",
"CC1=CSC(=C1NC(=O)C2=C(C=C(C=C2)F)O)C(=O)OC",
"CC1=CSC(=C1NC(=O)C2=CC(=C(C=C2)F)OC)C(=O)O",
"CC1=CSC(=C1NC(=O)C2=CC(=C(C=C2)OC)F)C(=O)O",
"CC1=CSC(=C1NC(=O)C2=C(C=C(C=C2... | [
0.060862116515636444,
0.06044142693281174,
0.058038029819726944,
0.05754851549863815,
0.055628132075071335,
0.055347077548503876,
0.05529789626598358,
0.053860895335674286,
0.05212143063545227,
0.05155585706233978,
0.051246535032987595,
0.050827328115701675,
0.05055670812726021,
0.04980762... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,028 | test | CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 | [M-H]- | null | null | 239.0826 | 45 | null | null | 1,724 | 5,023 | 0.085308 | Cc1ccc2nc(-c3cc(O)ccc3O)[nH]c2c1 | 0.170762 | [
"Cc1ccc2nc(-c3cc(O)ccc3O)[nH]c2c1",
"Cc1ccc2nc(-c3ccc(O)c(O)c3)cn2c1",
"Cc1ccc2nc(-c3cc(O)cc(O)c3)[nH]c2c1",
"Cc1ccc2nn(-c3cc(O)ccc3O)cc2c1",
"Cc1ccn2cc(-c3ccc(O)c(O)c3)nc2c1",
"Cc1nc2c(c(-c3ccc(O)cc3)n1)C(=O)CC2",
"COc1ccc2[nH]c3cc(N)ccc3c(=O)c2c1",
"Nc1ccc2cc3c(O)c(N)c(O)cc3cc2c1",
"Cc1ccc2[nH]c3c... | [
0.1707620769739151,
0.15958203375339508,
0.15800215303897858,
0.1563248485326767,
0.15601684153079987,
0.1556141972541809,
0.1547035276889801,
0.1542133092880249,
0.1531926989555359,
0.1531170755624771,
0.15280774235725403,
0.1513931006193161,
0.15091285109519958,
0.1506437212228775,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,029 | test | CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 | [M-H]- | null | null | 239.0826 | 45 | null | null | 1,229 | 5,023 | 0.079644 | Cc1ccc2nc(-c3cc(O)ccc3O)[nH]c2c1 | 0.148685 | [
"Cc1ccc2nc(-c3cc(O)ccc3O)[nH]c2c1",
"Cc1ccc2nc(-c3ccc(O)c(O)c3)cn2c1",
"Cc1ccc2[nH]c3cc(C)[nH]c(=O)c3c(=O)c2c1",
"Cc1nc2c(c(-c3ccc(O)cc3)n1)C(=O)CC2",
"CN(C)c1ccc2nc3ccc(=O)cc-3oc2c1",
"Cc1ccc2nc(-c3cc(O)cc(O)c3)[nH]c2c1",
"Cc1ccc(O)c(-c2nc3ccc(O)cc3[nH]2)c1",
"Cc1ccc(-c2nc3ccc(O)cc3[nH]2)c(O)c1",
"... | [
0.14868523180484772,
0.14690253138542175,
0.14480029046535492,
0.14344750344753265,
0.14314955472946167,
0.14310409128665924,
0.14224769175052643,
0.14217695593833923,
0.14207252860069275,
0.14147448539733887,
0.14075255393981934,
0.13955561816692352,
0.13878139853477478,
0.138193950057029... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,030 | test | CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 | [M-H]- | null | null | 239.0826 | 20 | null | null | 648 | 5,023 | 0.076976 | CCOC(=O)c1cnc2c3ccccc3cc-2[nH]1 | 0.117313 | [
"CCOC(=O)c1cnc2c3ccccc3cc-2[nH]1",
"Cc1ccc(-c2nc3ccc(O)cc3[nH]2)c(O)c1",
"Cc1ccc(O)c(-c2nc3ccc(O)cc3[nH]2)c1",
"CCOC(=O)n1ccc2c3ccccc3nc-2c1",
"COc1ccc(-c2cnc(N)o2)c2ccccc12",
"CN(C)c1ccc2nc3c(=O)cccc-3oc2c1",
"CCc1ccc2cc3[nH]c(=O)[nH]c(=O)c3cc2c1",
"NC(=O)[O-].c1ccc2[nH+]c3ccccc3cc2c1",
"Cc1cc2cc3[... | [
0.11731290072202682,
0.11249815672636032,
0.11229807883501053,
0.11166175454854965,
0.10930225253105164,
0.1092672049999237,
0.10907519608736038,
0.10839014500379562,
0.10810813307762146,
0.10788837820291519,
0.10719873011112213,
0.10704249888658524,
0.1067393496632576,
0.10643526911735535... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,031 | test | CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 | [M-H]- | null | null | 239.0826 | 60 | null | null | 1,455 | 5,023 | 0.109152 | Cc1ccc2nc(-c3cc(O)ccc3O)[nH]c2c1 | 0.18253 | [
"Cc1ccc2nc(-c3cc(O)ccc3O)[nH]c2c1",
"N#Cc1ccccc1Oc1ccc(CNO)cc1",
"NC(=O)c1ccc(N=Cc2ccc(O)cc2)cc1",
"Cc1cc2c(=O)n(-c3ccc(N)cc3)ccc2o1",
"Cc1ccc2nc(-c3cc(O)cc(O)c3)[nH]c2c1",
"NC(=O)c1ccccc1N=Cc1ccc(O)cc1",
"Cc1ccccc1C(=O)Nc1cccc(N=O)c1",
"Cc1ccc(C(=O)Nc2ccccc2)c(N=O)c1",
"COC(=O)N=Nc1ccccc1-c1ccccc1"... | [
0.18252965807914734,
0.17211732268333435,
0.17091277241706848,
0.1708669662475586,
0.16820527613162994,
0.16549617052078247,
0.16354206204414368,
0.16313987970352173,
0.16283372044563293,
0.16275140643119812,
0.16157013177871704,
0.1613142192363739,
0.16087841987609863,
0.16073697805404663... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,032 | test | CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 | [M-H]- | null | null | 239.0826 | 45 | null | null | 1,528 | 5,023 | 0.085232 | Cc1ccc2nc(-c3cc(O)ccc3O)[nH]c2c1 | 0.167266 | [
"Cc1ccc2nc(-c3cc(O)ccc3O)[nH]c2c1",
"Cc1ccc2nc(-c3cc(O)cc(O)c3)[nH]c2c1",
"Cc1ccc2nc(-c3ccc(O)c(O)c3)cn2c1",
"Cc1ccc2nn(-c3cc(O)ccc3O)cc2c1",
"Cc1cc2c(=O)n(-c3ccc(N)cc3)ccc2o1",
"Cc1ccc2nc(-c3ccc(O)c(O)c3)[nH]c2c1",
"Cc1ccn2cc(-c3ccc(O)c(O)c3)nc2c1",
"COc1ccc2[nH]c3cc(N)ccc3c(=O)c2c1",
"Nc1ccc2cc3c(... | [
0.16726580262184143,
0.15494611859321594,
0.15239357948303223,
0.15123918652534485,
0.15022748708724976,
0.14873820543289185,
0.14866504073143005,
0.14808370172977448,
0.14803890883922577,
0.14702971279621124,
0.14656753838062286,
0.146440327167511,
0.14529231190681458,
0.14438442885875702... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,033 | test | Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1 | [M+H]+ | null | null | 241.09715 | 20 | null | null | 1,643 | 5,024 | 0.052523 | Oc1cn2c(c1O)C=C1Cn3cccc3C=C1C2 | 0.155416 | [
"Oc1cn2c(c1O)C=C1Cn3cccc3C=C1C2",
"c1cnc(-c2ncccc2C2CO2)c(C2CO2)c1",
"Cn1cccc1C=C1Oc2ccccc2NC1=O",
"COc1ccc2nc3c(cc2c1)C(=O)C(N)C=C3",
"Cc1ccc2nc3c(cc2c1)C1=NOCC1CO3",
"Cn1cnc2cc(Cc3ccc(C=O)o3)ccc21",
"O=Cc1ccc2c(c1)CC=C(N1C=CC=NC1)O2",
"NC1=C2C=CC=CN2C=C2C=C3OCOC3C=C21",
"COc1cccc2c(C)cc3ncc(C=O)n3... | [
0.15541599690914154,
0.13480444252490997,
0.13360777497291565,
0.1314883530139923,
0.1308857947587967,
0.13005807995796204,
0.1276354342699051,
0.1276167333126068,
0.12694063782691956,
0.12584728002548218,
0.1258365511894226,
0.125186026096344,
0.12474934756755829,
0.12405695021152496,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,034 | test | Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1 | [M+H]+ | null | null | 241.09715 | 20 | null | null | 1,609 | 5,024 | 0.047236 | Oc1cn2c(c1O)C=C1Cn3cccc3C=C1C2 | 0.141184 | [
"Oc1cn2c(c1O)C=C1Cn3cccc3C=C1C2",
"c1cnc(-c2ncccc2C2CO2)c(C2CO2)c1",
"CC(C(=O)O)n1ccc2c3ccccc3nc-2c1",
"CC1(C)Oc2ccc(-n3ccnc3)cc2C2=C1O2",
"NC1=C2C=CC=CN2C=C2C=C3OCOC3C=C21",
"Cn1cccc1C=C1Oc2ccccc2NC1=O",
"Cn1cnc2cc(Cc3ccc(C=O)o3)ccc21",
"COc1ccc2nc3c(cc2c1)C(=O)C(N)C=C3",
"Cc1cc2nn(-c3ccccc3)c(C)c2... | [
0.14118370413780212,
0.12385377287864685,
0.12368144094944,
0.12030404061079025,
0.12024141848087311,
0.11947290599346161,
0.11717954277992249,
0.11635498702526093,
0.11532427370548248,
0.1150507777929306,
0.1137995645403862,
0.11373285204172134,
0.11155340075492859,
0.11152299493551254,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,035 | test | Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1 | [M+H]+ | null | null | 241.09715 | 60 | null | null | 1,106 | 5,024 | 0.054339 | CC(C(=O)O)n1ccc2c3ccccc3nc-2c1 | 0.106433 | [
"CC(C(=O)O)n1ccc2c3ccccc3nc-2c1",
"Cc1c2nc3c(C)cccc3oc-2cc(=O)c1N",
"CCNc1ccc2c3c(cccc13)C(=O)NC2=O",
"Cn1cnc2cc(Cc3ccc(C=O)o3)ccc21",
"Cc1nc2c3c(C)cccc3ccn2c1C(=O)O",
"COc1ccc2c(n1)CC(=O)N2c1ccccc1",
"Cc1ccc2c(Cn3ccnc3)cc(=O)oc2c1",
"COc1ccc2nc3ccc(C)cn3c(=O)c2c1",
"Cc1ccc2c(Cn3cccn3)cc(=O)oc2c1",
... | [
0.10643292218446732,
0.10197687149047852,
0.10175048559904099,
0.10010555386543274,
0.09875524044036865,
0.09859910607337952,
0.0985313355922699,
0.09799337387084961,
0.09764061868190765,
0.09722909331321716,
0.09688447415828705,
0.09685982763767242,
0.09674497693777084,
0.0966589599847793... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,036 | test | Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1 | [M+H]+ | null | null | 241.09715 | 30 | null | null | 1,360 | 5,024 | 0.064626 | CC(C(=O)O)n1ccc2c3ccccc3nc-2c1 | 0.124333 | [
"CC(C(=O)O)n1ccc2c3ccccc3nc-2c1",
"COc1nc(OC)c2cc3ccccc3cc2n1",
"Nc1cccc2c1OC1Oc3c(N)cccc3C21",
"CN1C(=O)COc2cc(-c3ccccc3)cnc21",
"Cc1nc2c(cc1C(=O)O)c1ccccc1n2C",
"CC(=O)Nc1cc2c(cn1)COc1ccccc1-2",
"Nc1cccc2c1C(c1ccccc1)C(=O)NO2",
"CCNc1cc2c(c3ccccc13)C(=O)NC2=O",
"O=Cc1cnc(C2COc3ccccc3C2)nc1",
"Oc... | [
0.12433277070522308,
0.1167677640914917,
0.11453191190958023,
0.1139107197523117,
0.1138678789138794,
0.11318430304527283,
0.1131463572382927,
0.11297489702701569,
0.11283090710639954,
0.11220496892929077,
0.1119685173034668,
0.11111067235469818,
0.11102153360843658,
0.10973276197910309,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,037 | test | Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1 | [M+H]+ | null | null | 241.09715 | 20 | null | null | 1,780 | 5,024 | 0.065832 | CC(C(=O)O)n1ccc2c3ccccc3nc-2c1 | 0.136367 | [
"CC(C(=O)O)n1ccc2c3ccccc3nc-2c1",
"NC(=O)N(O)c1ccc2c(c1)Cc1ccccc1-2",
"Cc1ccc(C(=O)n2c(C)nc3ccccc32)o1",
"CN1C(=O)COc2cc(-c3ccccc3)cnc21",
"COc1ccc(-c2ccccc2)c2oc(N)nc12",
"Cc1cccc2c1[nH]c1c(C)nc(C(=O)O)cc12",
"Oc1ccc(C2=CCN(O)c3ncccc32)cc1",
"Cc1ccc2c(c1)[nH]c1c(C)nc(C(=O)O)cc12",
"Nc1cccc2c1OC1Oc3... | [
0.1363668143749237,
0.12528765201568604,
0.12491585314273834,
0.12489060312509537,
0.12401658296585083,
0.12326306104660034,
0.12262220680713654,
0.12232068181037903,
0.12129177898168564,
0.11966109275817871,
0.11958424746990204,
0.1194266825914383,
0.11924095451831818,
0.11899920552968979... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,038 | test | Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1 | [M+H]+ | null | null | 241.09715 | 60 | null | null | 1,235 | 5,024 | 0.051338 | CC(C(=O)O)n1ccc2c3ccccc3nc-2c1 | 0.10861 | [
"CC(C(=O)O)n1ccc2c3ccccc3nc-2c1",
"CCNc1ccc2c3c(cccc13)C(=O)NC2=O",
"Cc1c2nc3c(C)cccc3oc-2cc(=O)c1N",
"Cn1cnc2cc(Cc3ccc(C=O)o3)ccc21",
"Cc1nc2c3c(C)cccc3ccn2c1C(=O)O",
"CC(=O)Oc1cccc2c1c1ccccc1n2N",
"COc1ccc2c(n1)CC(=O)N2c1ccccc1",
"Cc1ccc2c(Cn3ccnc3)cc(=O)oc2c1",
"CCNc1cc2c(c3ccccc13)C(=O)NC2=O",
... | [
0.1086096316576004,
0.10246777534484863,
0.10181409120559692,
0.10079394280910492,
0.09904296696186066,
0.09828196465969086,
0.0980740338563919,
0.09792190045118332,
0.09761819243431091,
0.0974893718957901,
0.0972202718257904,
0.09713035821914673,
0.09706015884876251,
0.09660614281892776,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,039 | test | Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1 | [M+H]+ | null | null | 241.09715 | 30 | null | null | 1,410 | 5,024 | 0.062043 | CC(C(=O)O)n1ccc2c3ccccc3nc-2c1 | 0.123903 | [
"CC(C(=O)O)n1ccc2c3ccccc3nc-2c1",
"COc1nc(OC)c2cc3ccccc3cc2n1",
"Nc1cccc2c1OC1Oc3c(N)cccc3C21",
"Cc1nc2c(cc1C(=O)O)c1ccccc1n2C",
"CN1C(=O)COc2cc(-c3ccccc3)cnc21",
"O=Cc1cnc(C2COc3ccccc3C2)nc1",
"CCNc1cc2c(c3ccccc13)C(=O)NC2=O",
"CC(=O)Nc1cc2c(cn1)COc1ccccc1-2",
"Nc1cccc2c1C(c1ccccc1)C(=O)NO2",
"CC... | [
0.12390345335006714,
0.11622600257396698,
0.11357337981462479,
0.1130581870675087,
0.11289413273334503,
0.11248821020126343,
0.11240813881158829,
0.11229578405618668,
0.1120738536119461,
0.11129307746887207,
0.11123998463153839,
0.1104419082403183,
0.11039672791957855,
0.1089322566986084,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,040 | test | Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1 | [M+H]+ | null | null | 241.09715 | 20 | null | null | 1,875 | 5,024 | 0.061503 | CC(C(=O)O)n1ccc2c3ccccc3nc-2c1 | 0.134147 | [
"CC(C(=O)O)n1ccc2c3ccccc3nc-2c1",
"NC(=O)N(O)c1ccc2c(c1)Cc1ccccc1-2",
"Cc1ccc(C(=O)n2c(C)nc3ccccc32)o1",
"CN1C(=O)COc2cc(-c3ccccc3)cnc21",
"Oc1ccc(C2=CCN(O)c3ncccc32)cc1",
"COc1ccc(-c2ccccc2)c2oc(N)nc12",
"Cc1cccc2c1[nH]c1c(C)nc(C(=O)O)cc12",
"ON1c2ccccc2C2c3ccccc3N(O)C21",
"Nc1cccc2c1OC1Oc3c(N)cccc... | [
0.13414691388607025,
0.12385737895965576,
0.12269790470600128,
0.12208900600671768,
0.12185879051685333,
0.12069620937108994,
0.119362011551857,
0.11909531056880951,
0.11900807172060013,
0.11878502368927002,
0.118512824177742,
0.11775068938732147,
0.11692363768815994,
0.11670303344726562,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,041 | test | CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 | [M+H]+ | null | null | 241.09715 | 20 | null | null | 2,410 | 5,023 | 0.087616 | COc1ccc2nc3ccc(C)cn3c(=O)c2c1 | 0.18144 | [
"COc1ccc2nc3ccc(C)cn3c(=O)c2c1",
"Cn1cccc1C=C1Oc2ccccc2NC1=O",
"Cc1ccc2c(c1)-n1ncc(C=O)c1CC(=O)C2",
"Oc1cn2c(c1O)C=C1Cn3cccc3C=C1C2",
"COc1ccc2nc3c(cc2c1)C(=O)C(N)C=C3",
"COc1ccc2ccc3nc(C)c(C=O)n3c2c1",
"COc1ccc2c(c1)c1ccc(C=O)nc1n2C",
"Cc1ccc2c(c1)c1ccnc(C(=O)O)c1n2C",
"C=c1c2cc3c(cc2c(=C)n1C)C(=O)... | [
0.1814398169517517,
0.17878444492816925,
0.17788511514663696,
0.17767992615699768,
0.17713643610477448,
0.17700925469398499,
0.17525488138198853,
0.17455485463142395,
0.1744096875190735,
0.17146572470664978,
0.17017215490341187,
0.17010700702667236,
0.169556125998497,
0.16922524571418762,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,042 | test | CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 | [M+H]+ | null | null | 241.09715 | 20 | null | null | 2,302 | 5,023 | 0.099565 | COc1ccc2ccc3nc(C)c(C=O)n3c2c1 | 0.205283 | [
"COc1ccc2ccc3nc(C)c(C=O)n3c2c1",
"Cc1cc2nn(-c3ccccc3)c(C)c2c(=O)o1",
"CC1=Nc2ccc3c4c2C(=CCC4N=C(C)O3)O1",
"Oc1cn2c(c1O)C=C1Cn3cccc3C=C1C2",
"COc1ccc2c(ccc3nc(C)c(C=O)n32)c1",
"Cc1ncc(-c2cc(C=O)c3occc3c2)n1C",
"O=Cc1ccc2c(c1)CC=C(N1C=CC=NC1)O2",
"COc1ccc2nc3c(cc2c1)C(=O)C(N)C=C3",
"Cn1cccc1C=C1Oc2ccc... | [
0.20528282225131989,
0.2017620950937271,
0.1992012858390808,
0.19873873889446259,
0.19687852263450623,
0.19640010595321655,
0.19539391994476318,
0.1934977024793625,
0.19163259863853455,
0.19149039685726166,
0.19112907350063324,
0.19013167917728424,
0.19006851315498352,
0.18989944458007812,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,043 | test | CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 | [M+H]+ | null | null | 241.09715 | 60 | null | null | 1,435 | 5,023 | 0.098953 | Cc1ccc2nc(-c3ccc(O)cc3O)[nH]c2c1 | 0.161448 | [
"Cc1ccc2nc(-c3ccc(O)cc3O)[nH]c2c1",
"CN(C)c1ccc2nc3ccc(=O)cc-3oc2c1",
"Cc1ccc2nc(-c3cc(O)ccc3O)[nH]c2c1",
"COc1ccc2nc3ccc(C)cn3c(=O)c2c1",
"Cc1ccc2nc(-c3ccc(O)cc3O)cn2c1",
"Cc1ccn2cc(-c3ccc(O)c(O)c3)nc2c1",
"Cc1cccc2c1[nH]c(=O)n2-c1ccc(O)cc1",
"Cc1ccc2nc(-c3cccc(O)c3O)[nH]c2c1",
"COc1ccc2cc(C)n3c(=O... | [
0.1614484190940857,
0.159880131483078,
0.15954847633838654,
0.157146617770195,
0.15249161422252655,
0.1515955924987793,
0.15011009573936462,
0.14995047450065613,
0.14932650327682495,
0.14927539229393005,
0.14796289801597595,
0.14769047498703003,
0.14733853936195374,
0.14598208665847778,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,044 | test | CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 | [M+H]+ | null | null | 241.09715 | 20 | null | null | 329 | 5,023 | 0.127031 | Cc1ccc(NC(=O)c2cccc(N=O)c2)cc1 | 0.165329 | [
"Cc1ccc(NC(=O)c2cccc(N=O)c2)cc1",
"NC(=O)Nc1cccc(C(=O)c2ccccc2)c1",
"NC(=O)Nc1ccc(C(=O)c2ccccc2)cc1",
"Cc1ccc(C(=O)n2c(C)nc3ccccc32)o1",
"NC(=O)N(C(=O)c1ccccc1)c1ccccc1",
"O=Cc1ccc(NC(=O)Nc2ccccc2)cc1",
"O=Cc1cccc(NC(=O)Nc2ccccc2)c1",
"CC(=O)c1cc(C(=O)c2ccccc2)nc(C)n1",
"OC(c1ccco1)c1cn[nH]c1-c1cccc... | [
0.16532883048057556,
0.16516293585300446,
0.1618170142173767,
0.1613977551460266,
0.16061580181121826,
0.1603214144706726,
0.1599464863538742,
0.15727071464061737,
0.15483489632606506,
0.15473556518554688,
0.1536700427532196,
0.15355020761489868,
0.15261024236679077,
0.15257887542247772,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,045 | test | CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 | [M+H]+ | null | null | 241.09715 | 45 | null | null | 1,706 | 5,023 | 0.065087 | C#CC#CC(=O)NCC(C)CNC(=O)C#CC#C | 0.141591 | [
"C#CC#CC(=O)NCC(C)CNC(=O)C#CC#C",
"C#CCN(CC#C)C(=O)C(=O)N(CC#C)CC#C",
"O=C(NNc1cccccc1=O)c1ccccc1",
"C#CCOc1ccccc1C=C(C#N)C(=O)NC",
"N#Cc1cc(N)ccc1Oc1ccc(CO)cc1",
"COc1cc(C#N)ccc1OCc1ccccn1",
"CC(C#N)Oc1ccccc1Oc1ccccn1",
"N#Cc1cc(N)ccc1OCc1cccc(O)c1",
"N#Cc1cc(N)ccc1Oc1cccc(CO)c1",
"CCc1cc(C#N)ccc... | [
0.1415911614894867,
0.135928213596344,
0.12967905402183533,
0.12582607567310333,
0.12178359925746918,
0.11927634477615356,
0.11926982551813126,
0.1187579333782196,
0.11831710487604141,
0.11818815767765045,
0.11793427169322968,
0.11791715025901794,
0.11784655600786209,
0.11778926849365234,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,046 | test | CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 | [M+H]+ | null | null | 241.09715 | 60 | null | null | 1,301 | 5,023 | 0.102727 | CN(C)c1ccc2nc3ccc(=O)cc-3oc2c1 | 0.165054 | [
"CN(C)c1ccc2nc3ccc(=O)cc-3oc2c1",
"COc1ccc2nc3ccc(C)cn3c(=O)c2c1",
"Cc1ccc2nc(-c3ccc(O)cc3O)[nH]c2c1",
"Cc1ccc2nc(-c3cc(O)ccc3O)[nH]c2c1",
"Cc1ccn2cc(-c3ccc(O)c(O)c3)nc2c1",
"Cc1ccc2nc(-c3ccc(O)cc3O)cn2c1",
"COc1ccc2cc(C)n3c(=O)ccnc3c2c1",
"Cc1cccc2c1[nH]c(=O)n2-c1ccc(O)cc1",
"Cc1nc2c(O)c3ccccc3c(O)... | [
0.1650538295507431,
0.16339288651943207,
0.1613256186246872,
0.1588316261768341,
0.1570347398519516,
0.1562051773071289,
0.15518701076507568,
0.15435853600502014,
0.15359462797641754,
0.15244382619857788,
0.15238747000694275,
0.15190306305885315,
0.15151554346084595,
0.15131856501102448,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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