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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
505,247 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M-H]- | null | null | 305.03817 | 20 | null | null | 1 | 156 | 0.062364 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.062364 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CC1=CC(=... | [
0.06236368417739868,
0.05359501391649246,
0.048897746950387955,
0.0482940673828125,
0.04008170962333679,
0.03917470946907997,
0.03271506726741791,
0.01654333621263504,
0.016498861834406853,
0.014571597799658775,
0.013506460934877396,
0.013450941070914268,
0.013295980170369148,
0.0123432856... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,248 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M-H]- | null | null | 305.03817 | 60 | null | null | 1 | 156 | 0.06308 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.06308 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CC1=CC(=... | [
0.06307964026927948,
0.05277270823717117,
0.049353763461112976,
0.048359133303165436,
0.040126584470272064,
0.039395034313201904,
0.030775317922234535,
0.015169145539402962,
0.01398145779967308,
0.01298213005065918,
0.012512454763054848,
0.012158965691924095,
0.012095825746655464,
0.011535... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,249 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M-H]- | null | null | 305.03817 | 30 | null | null | 1 | 156 | 0.063503 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.063503 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CC1=CC(=... | [
0.06350260227918625,
0.05347486212849617,
0.04988257586956024,
0.048975616693496704,
0.04071511700749397,
0.03998968005180359,
0.03155277669429779,
0.015834767371416092,
0.01462230272591114,
0.013909893110394478,
0.01313384622335434,
0.012829570099711418,
0.012686255387961864,
0.0121769811... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,250 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M-H]- | null | null | 305.03817 | 20 | null | null | 1 | 156 | 0.062111 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.062111 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NN=... | [
0.06211119145154953,
0.05335783213376999,
0.0486425943672657,
0.048019614070653915,
0.039819758385419846,
0.03889499232172966,
0.0325518436729908,
0.016421636566519737,
0.016406618058681488,
0.014362506568431854,
0.013307576067745686,
0.013241512700915337,
0.013138135895133018,
0.012227928... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,251 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M-H]- | null | null | 305.03817 | 20 | null | null | 1 | 156 | 0.062464 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.062464 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NN=... | [
0.06246358901262283,
0.05410103499889374,
0.04920082911849022,
0.048654891550540924,
0.04041552543640137,
0.039498910307884216,
0.03339097648859024,
0.01757955178618431,
0.017266422510147095,
0.015157695859670639,
0.014136174693703651,
0.013926651328802109,
0.013690963387489319,
0.01328417... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,252 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M-H]- | null | null | 305.03817 | 30 | null | null | 1 | 156 | 0.063896 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.063896 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CC1=CC(=... | [
0.06389585137367249,
0.05426575988531113,
0.050476714968681335,
0.04965263605117798,
0.04134656488895416,
0.04062976315617561,
0.03242551535367966,
0.016728905960917473,
0.015458980575203896,
0.015112922526896,
0.013859579339623451,
0.013695050030946732,
0.013275531120598316,
0.01297174021... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,253 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M-H]- | null | null | 305.03817 | 60 | null | null | 1 | 156 | 0.063413 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.063413 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CC1=CC(=... | [
0.06341269612312317,
0.05345313251018524,
0.049859702587127686,
0.04893428832292557,
0.040662042796611786,
0.03993576020002365,
0.031538575887680054,
0.015957990661263466,
0.014710184186697006,
0.01405250746756792,
0.013131615705788136,
0.012844453565776348,
0.012662241235375404,
0.0122211... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,254 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+Cl]- | null | null | 341.01484 | 20 | null | null | 1 | 156 | 0.050245 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.050245 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CSC1=NN=... | [
0.05024468153715134,
0.047012846916913986,
0.0388621911406517,
0.03886160999536514,
0.031155206263065338,
0.02985050529241562,
0.029513560235500336,
0.018005214631557465,
0.012423629872500896,
0.011119985952973366,
0.010078497231006622,
0.00988065730780363,
0.00955058354884386,
0.009089596... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,255 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+Cl]- | null | null | 341.01484 | 20 | null | null | 1 | 156 | 0.046358 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.046358 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CSC1=NN=... | [
0.04635809734463692,
0.041354358196258545,
0.03221554309129715,
0.031182575970888138,
0.02581058442592621,
0.025127124041318893,
0.022906742990016937,
0.016039375215768814,
0.010982668027281761,
0.007107867393642664,
0.0069224415346980095,
0.006483457982540131,
0.0060290503315627575,
0.005... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,256 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+Cl]- | null | null | 341.01484 | 60 | null | null | 1 | 156 | 0.063755 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.063755 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CC1=CC(=... | [
0.06375516951084137,
0.05374976992607117,
0.050076644867658615,
0.04920877888798714,
0.04094044864177704,
0.04021269455552101,
0.031887903809547424,
0.016109652817249298,
0.014901985414326191,
0.014326464384794235,
0.013364301063120365,
0.013122593984007835,
0.012897247448563576,
0.0124383... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,257 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+Cl]- | null | null | 341.01484 | 15 | null | null | 2 | 156 | 0.023307 | CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl | 0.024234 | [
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NN=C(N1C2=CC=C(C=C2)Cl)CN3N=CC=N3",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CCN1N=C(N=N1)C2=CNN(C2=S)C3=CC=CC=C3Cl",
"CCN1N=C(N=N1... | [
0.024233633652329445,
0.023306947201490402,
0.016347436234354973,
0.014139007776975632,
0.011284430511295795,
0.00881383940577507,
0.007348610088229179,
0.007127232849597931,
0.006612691096961498,
0.006430014502257109,
0.0060009122826159,
0.004521484021097422,
0.0034596677869558334,
0.0028... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,258 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+Cl]- | null | null | 341.01484 | 20 | null | null | 1 | 156 | 0.042993 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.042993 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CSC1=NN=... | [
0.04299281910061836,
0.03862908482551575,
0.028639420866966248,
0.027324600145220757,
0.024213841184973717,
0.021765071898698807,
0.01931099221110344,
0.01594282127916813,
0.0102499108761549,
0.006019506603479385,
0.005448628216981888,
0.005174648482352495,
0.004994919523596764,
0.00479800... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,259 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+Cl]- | null | null | 341.01484 | 20 | null | null | 1 | 156 | 0.043216 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.043216 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CSC1=NN=... | [
0.043215956538915634,
0.039139680564403534,
0.029108822345733643,
0.027774760499596596,
0.024755723774433136,
0.022204801440238953,
0.019763730466365814,
0.016667384654283524,
0.010576147586107254,
0.00649619847536087,
0.005780295003205538,
0.005749485921114683,
0.005444994196295738,
0.005... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,260 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+Cl]- | null | null | 341.01484 | 15 | null | null | 2 | 156 | 0.023381 | CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl | 0.024284 | [
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NN=C(N1C2=CC=C(C=C2)Cl)CN3N=CC=N3",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CCN1N=C(N=N1)C2=CNN(C2=S)C3=CC=CC=C3Cl",
"CCN1N=C(N=N1... | [
0.024284180253744125,
0.023380642756819725,
0.01644788682460785,
0.01423915196210146,
0.011330454610288143,
0.008816856890916824,
0.007439024746417999,
0.00721066165715456,
0.006698495242744684,
0.00653452705591917,
0.006059647537767887,
0.0045843105763196945,
0.003557865507900715,
0.00297... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,261 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+Cl]- | null | null | 341.01484 | 60 | null | null | 1 | 156 | 0.064226 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.064226 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CC1=CC(=... | [
0.06422608345746994,
0.05466197431087494,
0.05073714256286621,
0.04996887966990471,
0.04165598750114441,
0.04092920571565628,
0.03295430541038513,
0.017142627388238907,
0.01584458351135254,
0.01577877253293991,
0.014176564291119576,
0.014128172770142555,
0.013575010932981968,
0.01333169266... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,262 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+FA]- | null | null | 351.04365 | 20 | null | null | 1 | 156 | 0.053105 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.053105 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NN=... | [
0.053105082362890244,
0.04867132008075714,
0.041210681200027466,
0.04105174168944359,
0.03318648040294647,
0.0317121297121048,
0.030604053288698196,
0.017763009294867516,
0.01335696130990982,
0.011505046859383583,
0.010770462453365326,
0.01045929454267025,
0.010101478546857834,
0.010095817... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,263 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+FA]- | null | null | 351.04365 | 20 | null | null | 1 | 156 | 0.04836 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.04836 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CSC1=NN=... | [
0.04835965856909752,
0.04307158291339874,
0.03434932976961136,
0.03380412980914116,
0.026972809806466103,
0.02661222778260708,
0.025007136166095734,
0.015592686831951141,
0.010435441508889198,
0.008278393186628819,
0.00683229323476553,
0.0067709339782595634,
0.006363073363900185,
0.0059377... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,264 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+FA]- | null | null | 351.04365 | 60 | null | null | 1 | 156 | 0.063294 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.063294 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CC1=CC(=... | [
0.06329379230737686,
0.05347883701324463,
0.04973670840263367,
0.04884397238492966,
0.040593471378088,
0.039831433445215225,
0.03177599236369133,
0.01601807400584221,
0.014633139595389366,
0.014416483230888844,
0.013104813173413277,
0.012924375012516975,
0.012693917378783226,
0.01216507796... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,265 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+FA]- | null | null | 351.04365 | 15 | null | null | 1 | 156 | 0.029345 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.029345 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NN=C(N1C2=CC=C(C=C2)Cl)CN3N=CC=N3",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=C... | [
0.029345164075493813,
0.026988042518496513,
0.01584821753203869,
0.015272264368832111,
0.01373208686709404,
0.009742172434926033,
0.009320253506302834,
0.0061851744540035725,
0.005006405524909496,
0.0013129576109349728,
0.0012889320496469736,
0.0010547342244535685,
0.0009983712807297707,
-... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,266 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+FA]- | null | null | 351.04365 | 20 | null | null | 1 | 156 | 0.047909 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.047909 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CSC1=NN=... | [
0.04790875315666199,
0.04257318377494812,
0.033800430595874786,
0.033273980021476746,
0.02643555775284767,
0.026143735274672508,
0.024450045078992844,
0.01524587906897068,
0.010154664516448975,
0.007890069857239723,
0.006466790568083525,
0.006432210560888052,
0.00592839578166604,
0.0055619... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,267 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+FA]- | null | null | 351.04365 | 20 | null | null | 1 | 156 | 0.048057 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.048057 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CSC1=NN=... | [
0.048057496547698975,
0.04305614158511162,
0.03423651307821274,
0.033709634095430374,
0.02684704028069973,
0.02668868750333786,
0.02486909180879593,
0.015969589352607727,
0.010429125279188156,
0.00848797895014286,
0.006865686737000942,
0.006862392649054527,
0.006452521774917841,
0.00627165... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,268 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+FA]- | null | null | 351.04365 | 60 | null | null | 1 | 156 | 0.063843 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.063843 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CC1=CC(=... | [
0.06384311616420746,
0.054492369294166565,
0.050488755106925964,
0.04970981180667877,
0.04140236973762512,
0.04065028578042984,
0.03289765864610672,
0.017150741070508957,
0.015960022807121277,
0.015713604167103767,
0.014040674082934856,
0.014036428183317184,
0.01346560101956129,
0.01318881... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,269 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+FA]- | null | null | 351.04365 | 15 | null | null | 1 | 156 | 0.029344 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.029344 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NN=C(N1C2=CC=C(C=C2)Cl)CN3N=CC=N3",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=C... | [
0.029343770816922188,
0.02700161561369896,
0.015855006873607635,
0.015281304717063904,
0.01373409666121006,
0.009771515615284443,
0.009326903149485588,
0.006192983593791723,
0.005033089313656092,
0.0013486470561474562,
0.001325436169281602,
0.0010847006924450397,
0.001013515517115593,
-0.0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,270 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+H]+ | null | null | 307.05272 | 20 | null | null | 1 | 156 | 0.087898 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.087898 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NN=... | [
0.08789756894111633,
0.07173233479261398,
0.06400306522846222,
0.05974048748612404,
0.054127998650074005,
0.05392979457974434,
0.050042953342199326,
0.04100663214921951,
0.03894747421145439,
0.03656017780303955,
0.0359383262693882,
0.034122299402952194,
0.033954329788684845,
0.033624947071... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,271 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+H]+ | null | null | 307.05272 | 20 | null | null | 1 | 156 | 0.054842 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.054842 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CSC1=NN=... | [
0.054842375218868256,
0.05245627462863922,
0.04218219965696335,
0.03958557918667793,
0.038081541657447815,
0.03423576429486275,
0.032537780702114105,
0.032259341329336166,
0.022976849228143692,
0.02049414999783039,
0.020435083657503128,
0.020310405641794205,
0.01975526474416256,
0.01839581... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,272 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+H]+ | null | null | 307.05272 | 60 | null | null | 1 | 156 | 0.062651 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.062651 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CSC1=NN=... | [
0.0626508817076683,
0.058996789157390594,
0.05089462548494339,
0.049350205808877945,
0.04271690547466278,
0.04177285358309746,
0.041492361575365067,
0.0296003520488739,
0.02272862195968628,
0.022259656339883804,
0.021185558289289474,
0.02080080285668373,
0.019879987463355064,
0.01910436712... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,273 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+H]+ | null | null | 307.05272 | 30 | null | null | 2 | 156 | 0.043882 | CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl | 0.047685 | [
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NN=C(N1C2=CC=C(C=C2)Cl)CN3N=CC=N3",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=C... | [
0.047684915363788605,
0.043881744146347046,
0.036555804312229156,
0.03443121537566185,
0.034084681421518326,
0.030433934181928635,
0.028896784409880638,
0.027000920847058296,
0.01915418915450573,
0.01881754957139492,
0.01836145669221878,
0.018078474327921867,
0.018061518669128418,
0.017499... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,274 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+H]+ | null | null | 307.05272 | 20 | null | null | 1 | 156 | 0.041212 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.041212 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NN=C(N1C2=CC=C(C=C2)Cl)CN3N=CC=N3",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=C... | [
0.04121195152401924,
0.03944654390215874,
0.02812652289867401,
0.02760671265423298,
0.027285896241664886,
0.023268669843673706,
0.020383048802614212,
0.01781575381755829,
0.017289359122514725,
0.01675061136484146,
0.016621557995676994,
0.016137821599841118,
0.01588727906346321,
0.015238156... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,275 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+H]+ | null | null | 307.05272 | 30 | null | null | 2 | 156 | 0.044005 | CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl | 0.047716 | [
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NN=C(N1C2=CC=C(C=C2)Cl)CN3N=CC=N3",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=C... | [
0.04771645367145538,
0.04400499910116196,
0.036637816578149796,
0.03435623273253441,
0.03418262302875519,
0.030230652540922165,
0.028964851051568985,
0.02708302065730095,
0.0190216563642025,
0.018598396331071854,
0.018154326826334,
0.01788959465920925,
0.017834799364209175,
0.0174438767135... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,276 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+H]+ | null | null | 307.05272 | 60 | null | null | 1 | 156 | 0.06261 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.06261 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CSC1=NN=... | [
0.06260959059000015,
0.058971475809812546,
0.05086760222911835,
0.04932776838541031,
0.04269131273031235,
0.04175087809562683,
0.04146554693579674,
0.029580214992165565,
0.022704724222421646,
0.02224011905491352,
0.02116134949028492,
0.020787302404642105,
0.019854644313454628,
0.0190808326... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,277 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M+H]+ | null | null | 307.05272 | 20 | null | null | 1 | 156 | 0.04123 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.04123 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CSC1=NN=C(N1C2=CC=C(C=C2)Cl)CN3N=CC=N3",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=C... | [
0.041229598224163055,
0.03946147859096527,
0.028143322095274925,
0.027642063796520233,
0.02729990892112255,
0.0232691690325737,
0.020397113636136055,
0.017830805853009224,
0.01732550747692585,
0.016787905246019363,
0.01666400395333767,
0.016184423118829727,
0.015916939824819565,
0.01527196... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,278 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M-H]- | null | null | 287.0649 | 20 | null | null | 106 | 862 | 0.110295 | O=C(O)c1cc2nc(CCOCC(F)F)[nH]c2cc1F | 0.138055 | [
"O=C(O)c1cc2nc(CCOCC(F)F)[nH]c2cc1F",
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"O=C(O)c1ccc2nc(CCOCC(F)(F)F)[nH]c2c1",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"OCCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1",
"O=c1[nH]c(=O)c2cc(CCCO)c(C(F)(F)F)cc2[nH]1",
"O=C(O)CC1CN... | [
0.13805466890335083,
0.13747133314609528,
0.13721829652786255,
0.13672947883605957,
0.13413840532302856,
0.1335853487253189,
0.13335956633090973,
0.13248156011104584,
0.13237352669239044,
0.13215166330337524,
0.13137409090995789,
0.13132807612419128,
0.13119569420814514,
0.1292767822742462... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,279 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M-H]- | null | null | 287.0649 | 20 | null | null | 123 | 862 | 0.112129 | CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21 | 0.148006 | [
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"O=C(O)c1cc2nc(CCOCC(F)F)[nH]c2cc1F",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"O=C(O)c1ccc2nc(CCOCC(F)(F)F)[nH]c2c1",
"COC(=O)CCn1c(C(F)(F)F)nc2cc(O)ccc21",
"O=C(O)c1ccc2nc(NCCCC(F)(F)F)oc2c1",
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"NNC(=O)c1oc2ccccc2c1... | [
0.14800605177879333,
0.14575400948524475,
0.14427675306797028,
0.1442701667547226,
0.142609104514122,
0.14065685868263245,
0.13773757219314575,
0.13725221157073975,
0.1371094286441803,
0.1367119550704956,
0.13461090624332428,
0.13420139253139496,
0.13328424096107483,
0.13258102536201477,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,280 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M-H]- | null | null | 287.0649 | 60 | null | null | 164 | 862 | 0.111199 | O=C(O)c1ccc2nc(NCCCC(F)(F)F)oc2c1 | 0.148463 | [
"O=C(O)c1ccc2nc(NCCCC(F)(F)F)oc2c1",
"O=C(O)c1cc(C(F)(F)F)ccc1N1CCCNC1=O",
"O=C(O)CN1C(=O)CCN1c1ccccc1C(F)(F)F",
"N#Cc1ccc(NCCOCC(=O)O)cc1C(F)(F)F",
"O=C(O)CN1CCC(=O)N1c1ccccc1C(F)(F)F",
"O=C(CN1CCOC1=O)Nc1ccccc1C(F)(F)F",
"O=C(O)CN(C(=O)Nc1c(F)cc(F)cc1F)C1CC1",
"O=C(O)CC1CN(C(=O)Nc2c(F)cc(F)cc2F)C1",... | [
0.1484632045030594,
0.1446245312690735,
0.14376693964004517,
0.14146646857261658,
0.14124181866645813,
0.14124035835266113,
0.13966314494609833,
0.13910464942455292,
0.13886989653110504,
0.1384766548871994,
0.13809095323085785,
0.13777247071266174,
0.1375969648361206,
0.13753339648246765,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,281 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M-H]- | null | null | 287.0649 | 30 | null | null | 137 | 862 | 0.11451 | CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21 | 0.152305 | [
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"O=C(O)c1cc2nc(CCOCC(F)F)[nH]c2cc1F",
"O=C(O)c1ccc2nc(CCOCC(F)(F)F)[nH]c2c1",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"O=C(O)c1ccc2nc(NCCCC(F)(F)F)oc2c1",
"COC(=O)CCn1c(C(F)(F)F)nc2cc(O)ccc21",
"NNC(=O)c1oc2ccccc2c1COCC(F)(F)F",
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)... | [
0.15230515599250793,
0.15128816664218903,
0.14811387658119202,
0.14806842803955078,
0.14643894135951996,
0.14566810429096222,
0.14136992394924164,
0.14118196070194244,
0.14016513526439667,
0.139835923910141,
0.13919922709465027,
0.13886907696723938,
0.13864997029304504,
0.13819923996925354... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,282 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M-H]- | null | null | 287.0649 | 20 | null | null | 219 | 862 | 0.091232 | CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21 | 0.1533 | [
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"COC(=O)CCn1c(C(F)(F)F)nc2cc(O)ccc21",
"COC(=O)CCn1c(C(F)(F)F)nc2ccc(O)cc21",
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"OCCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1",
"COC(C)n1c(=O)c(=O)[nH]c2cc(C(F)(F)F)ccc21",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"CCCOC(=O)n1c... | [
0.1533004492521286,
0.1480962038040161,
0.14321281015872955,
0.1409948319196701,
0.14004039764404297,
0.1396692544221878,
0.139602392911911,
0.13946141302585602,
0.13923412561416626,
0.137375146150589,
0.13637499511241913,
0.13601422309875488,
0.1357400268316269,
0.13299556076526642,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,283 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M-H]- | null | null | 287.0649 | 60 | null | null | 164 | 862 | 0.111204 | O=C(O)c1ccc2nc(NCCCC(F)(F)F)oc2c1 | 0.148473 | [
"O=C(O)c1ccc2nc(NCCCC(F)(F)F)oc2c1",
"O=C(O)c1cc(C(F)(F)F)ccc1N1CCCNC1=O",
"O=C(O)CN1C(=O)CCN1c1ccccc1C(F)(F)F",
"N#Cc1ccc(NCCOCC(=O)O)cc1C(F)(F)F",
"O=C(CN1CCOC1=O)Nc1ccccc1C(F)(F)F",
"O=C(O)CN1CCC(=O)N1c1ccccc1C(F)(F)F",
"O=C(O)CN(C(=O)Nc1c(F)cc(F)cc1F)C1CC1",
"O=C(O)CC1CN(C(=O)Nc2c(F)cc(F)cc2F)C1",... | [
0.14847300946712494,
0.14458812773227692,
0.14372892677783966,
0.14144761860370636,
0.14123326539993286,
0.14120328426361084,
0.13964904844760895,
0.13909852504730225,
0.13887254893779755,
0.13845103979110718,
0.13805538415908813,
0.13774670660495758,
0.13759516179561615,
0.137543693184852... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,284 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M-H]- | null | null | 287.0649 | 30 | null | null | 137 | 862 | 0.114508 | CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21 | 0.152313 | [
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"O=C(O)c1cc2nc(CCOCC(F)F)[nH]c2cc1F",
"O=C(O)c1ccc2nc(CCOCC(F)(F)F)[nH]c2c1",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"O=C(O)c1ccc2nc(NCCCC(F)(F)F)oc2c1",
"COC(=O)CCn1c(C(F)(F)F)nc2cc(O)ccc21",
"NNC(=O)c1oc2ccccc2c1COCC(F)(F)F",
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)... | [
0.15231280028820038,
0.15130320191383362,
0.14812444150447845,
0.14807534217834473,
0.14645011723041534,
0.14567483961582184,
0.14136607944965363,
0.14119967818260193,
0.1401548832654953,
0.13984252512454987,
0.13921552896499634,
0.1388774812221527,
0.1386478990316391,
0.13820737600326538,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,285 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M-H]- | null | null | 287.0649 | 20 | null | null | 219 | 862 | 0.091223 | CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21 | 0.153261 | [
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"COC(=O)CCn1c(C(F)(F)F)nc2cc(O)ccc21",
"COC(=O)CCn1c(C(F)(F)F)nc2ccc(O)cc21",
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"OCCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1",
"COC(C)n1c(=O)c(=O)[nH]c2cc(C(F)(F)F)ccc21",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"NC(=NO)c1oc2... | [
0.15326136350631714,
0.14803151786327362,
0.14316952228546143,
0.140822634100914,
0.13988247513771057,
0.13952572643756866,
0.13949549198150635,
0.13929112255573273,
0.1392393708229065,
0.13742467761039734,
0.13624612987041473,
0.13591258227825165,
0.13556888699531555,
0.13293850421905518,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,286 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M+H]+ | null | null | 289.07945 | 20 | null | null | 114 | 862 | 0.130234 | CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O | 0.163874 | [
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"COc1cc2[nH]c(=O)c(N)c(C(F)(F)F)c2cc1OC",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"COCCn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"OCCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1",
"O=C(O)c1ccc2nc(CCOCC(F)(F)F)[nH]c2c1",
"COCC(O)Cc1nc(-c2cc(F)c(F)c(F)c2)no1",
"O=C(O)c1cc(N2CCCN... | [
0.16387403011322021,
0.1626044362783432,
0.16077175736427307,
0.16014167666435242,
0.15736937522888184,
0.15545295178890228,
0.15391644835472107,
0.1531592607498169,
0.15303662419319153,
0.15291908383369446,
0.1528492271900177,
0.15284115076065063,
0.15272533893585205,
0.15258167684078217,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,287 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M+H]+ | null | null | 289.07945 | 20 | null | null | 122 | 862 | 0.121819 | CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O | 0.15819 | [
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"COc1cc2[nH]c(=O)c(N)c(C(F)(F)F)c2cc1OC",
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"OCCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1",
"COCCn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"COCC(O)Cc1nc(-c2cc(F)c(F)c(F)c2)no1",
"O=C(O)c1ccc2n... | [
0.15819038450717926,
0.15609702467918396,
0.1552753746509552,
0.1536848545074463,
0.1535012573003769,
0.15329572558403015,
0.14996157586574554,
0.14990033209323883,
0.14944061636924744,
0.14741341769695282,
0.14735454320907593,
0.14721214771270752,
0.14703300595283508,
0.14663641154766083,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,288 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M+H]+ | null | null | 289.07945 | 60 | null | null | 121 | 862 | 0.123701 | O=C(O)c1ccc2nc(NCCCC(F)(F)F)oc2c1 | 0.162829 | [
"O=C(O)c1ccc2nc(NCCCC(F)(F)F)oc2c1",
"O=C(O)c1cc2nc(CCOCC(F)F)[nH]c2cc1F",
"O=C(O)c1ccc2nc(CCOCC(F)(F)F)[nH]c2c1",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"O=C(O)C1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)C1",
"NNC(=O)c1oc2ccccc2c1COCC(F)(F)F",
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"O=C1CC(C(=O)Nc2ccc(OC(F)(... | [
0.16282851994037628,
0.15884457528591156,
0.15796974301338196,
0.1504700779914856,
0.14975093305110931,
0.14892925322055817,
0.14862890541553497,
0.14753875136375427,
0.14674949645996094,
0.1461418718099594,
0.14434011280536652,
0.1441514939069748,
0.14346908032894135,
0.14284035563468933,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,289 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M+H]+ | null | null | 289.07945 | 30 | null | null | 129 | 862 | 0.126381 | CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O | 0.162715 | [
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"COc1cc2[nH]c(=O)c(N)c(C(F)(F)F)c2cc1OC",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"COCCn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"OCCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1",
"O=C(O)c1ccc2nc(CCOCC(F)(F)F)[nH]c2c1",
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"CC(=O)Nc1ccc... | [
0.16271451115608215,
0.16081896424293518,
0.159091979265213,
0.15727181732654572,
0.15540695190429688,
0.1550462692975998,
0.15447509288787842,
0.1541999876499176,
0.15369226038455963,
0.15329062938690186,
0.15315842628479004,
0.1526123434305191,
0.15162469446659088,
0.15138903260231018,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,290 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M+H]+ | null | null | 289.07945 | 20 | null | null | 179 | 862 | 0.118385 | CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O | 0.165052 | [
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"COc1cc2[nH]c(=O)c(N)c(C(F)(F)F)c2cc1OC",
"CCCOC(=O)n1cc(-c2ccoc2)c(C(F)(F)F)n1",
"COC(=O)CCn1c(C(F)(F)F)nc2cc(O)ccc21",
"Cc1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)c1.O",
"COCCn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"CN1C(=O)c2c... | [
0.1650523990392685,
0.16306844353675842,
0.16062629222869873,
0.1603785902261734,
0.15874134004116058,
0.15803924202919006,
0.15761327743530273,
0.15680943429470062,
0.15572503209114075,
0.15494383871555328,
0.15391838550567627,
0.15301525592803955,
0.15217070281505585,
0.1521529257297516,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,291 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M+H]+ | null | null | 289.07945 | 20 | null | null | 115 | 862 | 0.131302 | CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O | 0.1658 | [
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"COc1cc2[nH]c(=O)c(N)c(C(F)(F)F)c2cc1OC",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"COCCn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"OCCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1",
"O=C(O)c1ccc2nc(CCOCC(F)(F)F)[nH]c2c1",
"COCC(O)Cc1nc(-c2cc(F)c(F)c(F)c2)no1",
"COCCn1c(=O)[nH]c2... | [
0.16579967737197876,
0.16393861174583435,
0.16240671277046204,
0.16216033697128296,
0.15918639302253723,
0.15629351139068604,
0.15555869042873383,
0.15476495027542114,
0.15469828248023987,
0.15446317195892334,
0.15436774492263794,
0.1543375849723816,
0.15424782037734985,
0.1540682911872863... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,292 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M+H]+ | null | null | 289.07945 | 20 | null | null | 122 | 862 | 0.12141 | CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O | 0.158584 | [
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"COc1cc2[nH]c(=O)c(N)c(C(F)(F)F)c2cc1OC",
"COCCn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"OCCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1",
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"COCC(O)Cc1nc(-c2cc(F)c(F)c(F)c2)no1",
"COC(=O)CCn1c(... | [
0.15858402848243713,
0.15587599575519562,
0.15564729273319244,
0.15367744863033295,
0.15366564691066742,
0.15362927317619324,
0.15019923448562622,
0.14939270913600922,
0.14930276572704315,
0.14765675365924835,
0.14748860895633698,
0.1474767029285431,
0.14653468132019043,
0.1463662683963775... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,293 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M+H]+ | null | null | 289.07945 | 60 | null | null | 123 | 862 | 0.12375 | O=C(O)c1ccc2nc(NCCCC(F)(F)F)oc2c1 | 0.162771 | [
"O=C(O)c1ccc2nc(NCCCC(F)(F)F)oc2c1",
"O=C(O)c1cc2nc(CCOCC(F)F)[nH]c2cc1F",
"O=C(O)c1ccc2nc(CCOCC(F)(F)F)[nH]c2c1",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"O=C(O)C1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)C1",
"NNC(=O)c1oc2ccccc2c1COCC(F)(F)F",
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"O=C1CC(C(=O)Nc2ccc(OC(F)(... | [
0.16277070343494415,
0.1589655578136444,
0.15811529755592346,
0.15079320967197418,
0.14972513914108276,
0.14904606342315674,
0.14904336631298065,
0.1474021077156067,
0.14666558802127838,
0.1458013653755188,
0.14451667666435242,
0.14448034763336182,
0.14348357915878296,
0.14300359785556793,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,294 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M+H]+ | null | null | 289.07945 | 30 | null | null | 131 | 862 | 0.125858 | CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O | 0.162533 | [
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"COc1cc2[nH]c(=O)c(N)c(C(F)(F)F)c2cc1OC",
"CN1C(=O)c2ccc(NCC(O)C(F)(F)F)cc2C1=O",
"COCCn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"OCCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1",
"O=C(O)c1ccc2nc(CCOCC(F)(F)F)[nH]c2c1",
"CC(=O)Nc1ccc(N2CCOC2=O)c(C(F)(F)F)c1",
"CC1(C)C(=O)Nc2cc... | [
0.1625325232744217,
0.16098575294017792,
0.15845659375190735,
0.15708346664905548,
0.1550655961036682,
0.15418098866939545,
0.1538829207420349,
0.15375570952892303,
0.1535717248916626,
0.15335267782211304,
0.1523141711950302,
0.15209275484085083,
0.15144160389900208,
0.15104041993618011,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,295 | test | O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1 | [M+H]+ | null | null | 289.07945 | 20 | null | null | 177 | 862 | 0.116285 | CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O | 0.165158 | [
"CC(O)Cn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"CC1(C)C(=O)Nc2ccc(NC(=O)C(F)(F)F)c(O)c21",
"CCCOC(=O)n1cc(-c2ccoc2)c(C(F)(F)F)n1",
"COc1cc2[nH]c(=O)c(N)c(C(F)(F)F)c2cc1OC",
"Cc1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)c1.O",
"COC(=O)CCn1c(C(F)(F)F)nc2cc(O)ccc21",
"COCCn1c(=O)[nH]c2cccc(C(F)(F)F)c2c1=O",
"CN1C(=O)c2c... | [
0.1651584506034851,
0.16223427653312683,
0.16155590116977692,
0.16042889654636383,
0.1581428050994873,
0.15787065029144287,
0.15775923430919647,
0.15558205544948578,
0.1550198793411255,
0.1524951308965683,
0.1524091511964798,
0.15236783027648926,
0.15202480554580688,
0.1519213765859604,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,296 | test | COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 20 | null | null | 43 | 211 | 0.081068 | C1C(CN1C(=O)C2=NN(C=C2)CC(F)(F)F)OC3=NC=CS3 | 0.107123 | [
"C1C(CN1C(=O)C2=NN(C=C2)CC(F)(F)F)OC3=NC=CS3",
"C1C2=C(CN1S(=O)(=O)C3=CC=CC=C3C(F)(F)F)NN=C2N",
"C1CN(CC1C2=CC(=O)NC(=O)N2)C3=NC(=CS3)C(F)(F)F",
"C1C(CN1S(=O)(=O)C2=CC=CC=C2C(F)(F)F)N3C=CN=N3",
"C1CN2C(=NN=C2C(F)(F)F)CN1S(=O)(=O)C3=CC=CC=C3",
"C1CN2C(=NN=C2C(F)(F)F)CN1CC3=C(SC=C3)C(=O)O",
"C1CN2C(=CN=N2... | [
0.10712319612503052,
0.10675346851348877,
0.1051192656159401,
0.10405941307544708,
0.10405630618333817,
0.10391737520694733,
0.09991127252578735,
0.0975785031914711,
0.09755389392375946,
0.09729477018117905,
0.09579139947891235,
0.09579092264175415,
0.0954812616109848,
0.09483511745929718,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,297 | test | COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 20 | null | null | 5 | 211 | 0.100226 | C1CN(CC1C2=CC(=O)NC(=O)N2)C3=NC(=CS3)C(F)(F)F | 0.107994 | [
"C1CN(CC1C2=CC(=O)NC(=O)N2)C3=NC(=CS3)C(F)(F)F",
"C1C(CN1S(=O)(=O)C2=CC=CC=C2C(F)(F)F)N3C=CN=N3",
"C1C(CN1C(=O)C2=NN(C=C2)CC(F)(F)F)OC3=NC=CS3",
"C1C2=C(CN1S(=O)(=O)C3=CC=CC=C3C(F)(F)F)NN=C2N",
"COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1",
"C1C(N2C(=NC(=N2)S(=O)(=O)NC(F)F)C1F)C3=CC=CC=C3",
"C1CN2C(=NN=C2C... | [
0.10799393057823181,
0.10751167684793472,
0.10368896275758743,
0.10219904780387878,
0.10022595524787903,
0.09792550653219223,
0.09768159687519073,
0.09765159338712692,
0.0975811630487442,
0.09656574577093124,
0.09611427783966064,
0.09539253264665604,
0.09503023326396942,
0.0944736525416374... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,298 | test | COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 60 | null | null | 11 | 211 | 0.073114 | CC1=CC=C(S1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F | 0.082416 | [
"CC1=CC=C(S1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CCN1C=C(C(=N1)C(=O)N)NC(=O)C2=CSC=C2C(F)(F)F",
"C1CN2C(=NN=C2C(F)(F)F)CN1S(=O)(=O)C3=CC=CC=C3",
"CC1=C(NN=C1NC(=O)CNC(=O)C2=CSC=C2)C(F)(F)F",
"C1C(CN1C(=O)C2=NN(C=C2)CC(F)(F)F)OC3=NC=CS3",
"CC1=C(C(=NN1C)C)C(=O)C(=O)NC2=NC(=CS2)C(F)(F)F",
"C1CN2C(=CN=N2)C... | [
0.08241570740938187,
0.08035611361265182,
0.0794447809457779,
0.07704188674688339,
0.07673096656799316,
0.07518723607063293,
0.07470060884952545,
0.07420891523361206,
0.07367723435163498,
0.07326430082321167,
0.07311368733644485,
0.07278415560722351,
0.07247798889875412,
0.0717049688100814... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,299 | test | COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 30 | null | null | 1 | 211 | 0.100863 | COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1 | 0.100863 | [
"COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1",
"C1C(CN1S(=O)(=O)C2=CC=CC=C2C(F)(F)F)N3C=CN=N3",
"C1CN(CC1C2=CC(=O)NC(=O)N2)C3=NC(=CS3)C(F)(F)F",
"C1C(CN1C(=O)C2=NN(C=C2)CC(F)(F)F)OC3=NC=CS3",
"C1=CC2=C(C=C1NC(=O)CC(=O)NCC(F)(F)F)NC(=S)N2",
"C1C2=C(CN1S(=O)(=O)C3=CC=CC=C3C(F)(F)F)NN=C2N",
"CC1=CC=C(S1)C(=O)... | [
0.10086332261562347,
0.09443742781877518,
0.09343042969703674,
0.09256060421466827,
0.09003834426403046,
0.08994865417480469,
0.08896835148334503,
0.08759656548500061,
0.08678118884563446,
0.08552950620651245,
0.08504314720630646,
0.08393704146146774,
0.08323443681001663,
0.083099916577339... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,300 | test | COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 20 | null | null | 1 | 211 | 0.101512 | COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1 | 0.101512 | [
"COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1",
"CN(C)C(=S)N=NC1=C(NC2=C1C=C(C=C2)OC(F)(F)F)O",
"C1CN(CC1C2=CC(=O)NC(=O)N2)C3=NC(=CS3)C(F)(F)F",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)OC(F)(F)F)O",
"CNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)OC(F)(F)F)C)O",
"C1C(N2C(=NC(=N2)S(=O)(=O)NC(F)F)C1F)C3=CC=CC=C3",
"C1C(CN1S(=O)(=O)C... | [
0.10151192545890808,
0.0887662023305893,
0.08710525184869766,
0.08583812415599823,
0.08381769806146622,
0.081466905772686,
0.08065538108348846,
0.07982640713453293,
0.07865834981203079,
0.07848839461803436,
0.07529717683792114,
0.07096795737743378,
0.06948171555995941,
0.06933378428220749,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,301 | test | COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 60 | null | null | 11 | 211 | 0.07306 | CC1=CC=C(S1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F | 0.082354 | [
"CC1=CC=C(S1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CCN1C=C(C(=N1)C(=O)N)NC(=O)C2=CSC=C2C(F)(F)F",
"C1CN2C(=NN=C2C(F)(F)F)CN1S(=O)(=O)C3=CC=CC=C3",
"CC1=C(NN=C1NC(=O)CNC(=O)C2=CSC=C2)C(F)(F)F",
"C1C(CN1C(=O)C2=NN(C=C2)CC(F)(F)F)OC3=NC=CS3",
"CC1=C(C(=NN1C)C)C(=O)C(=O)NC2=NC(=CS2)C(F)(F)F",
"C1CN2C(=CN=N2)C... | [
0.08235440403223038,
0.0803101658821106,
0.07931336760520935,
0.07698984444141388,
0.076601542532444,
0.07511012256145477,
0.07456762343645096,
0.07413434982299805,
0.07356058806180954,
0.07320593297481537,
0.07305987924337387,
0.07263622432947159,
0.07234808057546616,
0.07164056599140167,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,302 | test | COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 30 | null | null | 1 | 211 | 0.100726 | COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1 | 0.100726 | [
"COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1",
"C1C(CN1S(=O)(=O)C2=CC=CC=C2C(F)(F)F)N3C=CN=N3",
"C1CN(CC1C2=CC(=O)NC(=O)N2)C3=NC(=CS3)C(F)(F)F",
"C1C(CN1C(=O)C2=NN(C=C2)CC(F)(F)F)OC3=NC=CS3",
"C1=CC2=C(C=C1NC(=O)CC(=O)NCC(F)(F)F)NC(=S)N2",
"C1C2=C(CN1S(=O)(=O)C3=CC=CC=C3C(F)(F)F)NN=C2N",
"CC1=CC=C(S1)C(=O)... | [
0.10072559118270874,
0.09405691921710968,
0.09307628124952316,
0.09221956133842468,
0.08991208672523499,
0.08956186473369598,
0.08887900412082672,
0.08754030615091324,
0.08648136258125305,
0.08542373031377792,
0.08495785295963287,
0.08361591398715973,
0.08294292539358139,
0.082847774028778... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,303 | test | COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 20 | null | null | 1 | 211 | 0.10152 | COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1 | 0.10152 | [
"COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1",
"CN(C)C(=S)N=NC1=C(NC2=C1C=C(C=C2)OC(F)(F)F)O",
"C1CN(CC1C2=CC(=O)NC(=O)N2)C3=NC(=CS3)C(F)(F)F",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)OC(F)(F)F)O",
"CNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)OC(F)(F)F)C)O",
"C1C(N2C(=NC(=N2)S(=O)(=O)NC(F)F)C1F)C3=CC=CC=C3",
"C1C(CN1S(=O)(=O)C... | [
0.10152041167020798,
0.08876125514507294,
0.08712750673294067,
0.08583270013332367,
0.08381491154432297,
0.08148413896560669,
0.08067735284566879,
0.07981012016534805,
0.07866661995649338,
0.07851352542638779,
0.07527440041303635,
0.0709870457649231,
0.06947112083435059,
0.0693267434835434... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,304 | test | COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 20 | null | null | 27 | 211 | 0.086005 | C1CN(CC1C2=CC(=O)NC(=O)N2)C3=NC(=CS3)C(F)(F)F | 0.106551 | [
"C1CN(CC1C2=CC(=O)NC(=O)N2)C3=NC(=CS3)C(F)(F)F",
"C1C(CN1C(=O)C2=NN(C=C2)CC(F)(F)F)OC3=NC=CS3",
"C1C(CN1S(=O)(=O)C2=CC=CC=C2C(F)(F)F)N3C=CN=N3",
"C1C2=C(CN1S(=O)(=O)C3=CC=CC=C3C(F)(F)F)NN=C2N",
"C1CN2C(=NN=C2C(F)(F)F)CN1S(=O)(=O)C3=CC=CC=C3",
"C1CN2C(=NN=C2C(F)(F)F)CN1CC3=C(SC=C3)C(=O)O",
"CC1=CC=C(S1)C... | [
0.10655079782009125,
0.10356283187866211,
0.10197871178388596,
0.10151834785938263,
0.10115549713373184,
0.09995047748088837,
0.09765876084566116,
0.09545054286718369,
0.09492428600788116,
0.09486167877912521,
0.09437084197998047,
0.09429942816495895,
0.09366915374994278,
0.092585228383541... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,305 | test | COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 20 | null | null | 1 | 211 | 0.106374 | COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 | 0.106374 | [
"COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1",
"C1CN(CC1C2=CC(=O)NC(=O)N2)C3=NC(=CS3)C(F)(F)F",
"C1C(CN1S(=O)(=O)C2=CC=CC=C2C(F)(F)F)N3C=CN=N3",
"C1C(CN1C(=O)C2=NN(C=C2)CC(F)(F)F)OC3=NC=CS3",
"C1=CC2=C(C=C1NC(=O)CC(=O)NCC(F)(F)F)NC(=S)N2",
"C1C(N2C(=NC(=N2)S(=O)(=O)NC(F)F)C1F)C3=CC=CC=C3",
"CC1=CC=C(S1)C(=... | [
0.10637437552213669,
0.10300340503454208,
0.09917175769805908,
0.09457200765609741,
0.09406151622533798,
0.09271768480539322,
0.09176464378833771,
0.09111951291561127,
0.09090602397918701,
0.0892348662018776,
0.0887528732419014,
0.08833558112382889,
0.08799384534358978,
0.0876336395740509,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,306 | test | COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 60 | null | null | 36 | 211 | 0.05393 | CC1=CC=C(S1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F | 0.077169 | [
"CC1=CC=C(S1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CCN1C=C(C(=N1)C(=O)N)NC(=O)C2=CSC=C2C(F)(F)F",
"CC1=C(NN=C1NC(=O)CNC(=O)C2=CSC=C2)C(F)(F)F",
"C1CN2C(=NN=C2C(F)(F)F)CN1S(=O)(=O)C3=CC=CC=C3",
"CC1=NC(=CS1)C(=O)NCCN2C(=O)C=CC(=N2)C(F)(F)F",
"CC1=C(C(=NN1C)C)C(=O)C(=O)NC2=NC(=CS2)C(F)(F)F",
"CN1C(=O)NN=C1S... | [
0.07716874778270721,
0.07567256689071655,
0.07316262274980545,
0.06997758895158768,
0.06859838217496872,
0.06831591576337814,
0.06685347855091095,
0.06663595139980316,
0.06652915477752686,
0.06593349575996399,
0.06551666557788849,
0.0646757036447525,
0.06457865983247757,
0.0641724690794944... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,307 | test | COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 30 | null | null | 1 | 211 | 0.0973 | COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 | 0.0973 | [
"COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1",
"C1C(CN1S(=O)(=O)C2=CC=CC=C2C(F)(F)F)N3C=CN=N3",
"C1CN(CC1C2=CC(=O)NC(=O)N2)C3=NC(=CS3)C(F)(F)F",
"C1=CC2=C(C=C1NC(=O)CC(=O)NCC(F)(F)F)NC(=S)N2",
"C1C(CN1C(=O)C2=NN(C=C2)CC(F)(F)F)OC3=NC=CS3",
"CC1=CC=C(S1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CCN1C=C(C(=N1)C(=O... | [
0.09729959070682526,
0.0898016169667244,
0.08944891393184662,
0.0876692607998848,
0.08718299865722656,
0.08591141551733017,
0.08486586064100266,
0.08367588371038437,
0.08303368091583252,
0.08211980015039444,
0.08106665313243866,
0.08055845648050308,
0.07946418970823288,
0.07925749570131302... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,308 | test | COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 | [M+H]+ | null | null | 333.06276 | 20 | null | null | 1 | 211 | 0.115417 | COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 | 0.115417 | [
"COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1",
"CN(C)C(=S)N=NC1=C(NC2=C1C=C(C=C2)OC(F)(F)F)O",
"C1CN(CC1C2=CC(=O)NC(=O)N2)C3=NC(=CS3)C(F)(F)F",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)OC(F)(F)F)O",
"CNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)OC(F)(F)F)C)O",
"C1C(N2C(=NC(=N2)S(=O)(=O)NC(F)F)C1F)C3=CC=CC=C3",
"C1C(CN1S(=O)(=O)C... | [
0.11541683971881866,
0.08762666583061218,
0.08603274822235107,
0.08486425876617432,
0.08276177942752838,
0.08027614653110504,
0.07955537736415863,
0.07941165566444397,
0.07707105576992035,
0.07702603191137314,
0.07476659119129181,
0.06982671469449997,
0.06895507127046585,
0.068932324647903... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,309 | test | COC(=O)c1sccc1NC(=O)CSc1ncccn1 | [M+H]+ | null | null | 310.03146 | 20 | null | null | 2 | 457 | 0.137897 | CC1=CC=CC=C1NC(=O)C(=O)NN2C(=O)CSC2=S | 0.139808 | [
"CC1=CC=CC=C1NC(=O)C(=O)NN2C(=O)CSC2=S",
"COC(=O)c1sccc1NC(=O)CSc1ncccn1",
"CC1=CC=C(C=C1)NC(=O)C(=O)NN2C(=O)CSC2=S",
"C1CC2=C(C1)SC(=C2C#N)NC(=O)CS(=O)(=O)CC#N",
"CC1=CC(=CC=C1)NC(=O)C(=O)NN2C(=O)CSC2=S",
"C1=CC(=CC=C1C(=O)N)NC(=O)CC2C(=O)NC(=S)S2",
"CSN1C(=O)C(=CC2=CC=CC=N2)C(=O)N(C1=O)SC",
"CC(C(=O... | [
0.13980801403522491,
0.13789671659469604,
0.13502149283885956,
0.13297894597053528,
0.12742763757705688,
0.11666414141654968,
0.11508354544639587,
0.1137814149260521,
0.11255744844675064,
0.1125192865729332,
0.11187512427568436,
0.10991011559963226,
0.10935849696397781,
0.10813402384519577... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,310 | test | COC(=O)c1sccc1NC(=O)CSc1ncccn1 | [M+H]+ | null | null | 310.03146 | 20 | null | null | 1 | 457 | 0.135118 | COC(=O)c1sccc1NC(=O)CSc1ncccn1 | 0.135118 | [
"COC(=O)c1sccc1NC(=O)CSc1ncccn1",
"CC1=CC=CC=C1NC(=O)C(=O)NN2C(=O)CSC2=S",
"CC1=CC=C(C=C1)NC(=O)C(=O)NN2C(=O)CSC2=S",
"CC1=CC(=CC=C1)NC(=O)C(=O)NN2C(=O)CSC2=S",
"C1CC2=C(C1)SC(=C2C#N)NC(=O)CS(=O)(=O)CC#N",
"C1=CC(=CC=C1C(=O)N)NC(=O)CC2C(=O)NC(=S)S2",
"CSN1C(=O)C(=CC2=CC=CC=N2)C(=O)N(C1=O)SC",
"CC(C(=O... | [
0.13511773943901062,
0.13327576220035553,
0.12869346141815186,
0.12282528728246689,
0.11918258666992188,
0.11265841126441956,
0.11034304648637772,
0.10781281441450119,
0.10767446458339691,
0.10762185603380203,
0.10747216641902924,
0.10590603202581406,
0.10585790872573853,
0.103791639208793... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,311 | test | COC(=O)c1sccc1NC(=O)CSc1ncccn1 | [M+H]+ | null | null | 310.03146 | 60 | null | null | 1 | 457 | 0.143446 | COC(=O)c1sccc1NC(=O)CSc1ncccn1 | 0.143446 | [
"COC(=O)c1sccc1NC(=O)CSc1ncccn1",
"CC1=CC=CC=C1NC(=O)C(=O)NN2C(=O)CSC2=S",
"CC1=CC=C(C=C1)NC(=O)C(=O)NN2C(=O)CSC2=S",
"CC1=CC(=CC=C1)NC(=O)C(=O)NN2C(=O)CSC2=S",
"C1CC2=C(C1)SC(=C2C#N)NC(=O)CS(=O)(=O)CC#N",
"C1=CSC(=C1)C(=O)NCC(=O)NNC(=O)C2=CC=CS2",
"CSN1C(=O)C(=CC2=CC=CC=N2)C(=O)N(C1=O)SC",
"CCOC(=O)C... | [
0.1434461623430252,
0.13833852112293243,
0.13116267323493958,
0.1292228251695633,
0.12577012181282043,
0.12349105626344681,
0.12327665835618973,
0.12287849187850952,
0.12214019894599915,
0.1200232282280922,
0.11801357567310333,
0.11730936914682388,
0.11482717096805573,
0.11346082389354706,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,312 | test | COC(=O)c1sccc1NC(=O)CSc1ncccn1 | [M+H]+ | null | null | 310.03146 | 15 | null | null | 1 | 457 | 0.122448 | COC(=O)c1sccc1NC(=O)CSc1ncccn1 | 0.122448 | [
"COC(=O)c1sccc1NC(=O)CSc1ncccn1",
"CC1=CC=CC=C1NC(=O)C(=O)NN2C(=O)CSC2=S",
"CC1=CC=C(C=C1)NC(=O)C(=O)NN2C(=O)CSC2=S",
"CC1=CC(=CC=C1)NC(=O)C(=O)NN2C(=O)CSC2=S",
"C1=CC(=CC=C1C(=O)N)NC(=O)CC2C(=O)NC(=S)S2",
"C1CC2=C(C1)SC(=C2C#N)NC(=O)CS(=O)(=O)CC#N",
"C1=CC=C(C(=C1)C(=O)N)NC(=O)CC2C(=O)NC(=S)S2",
"CN1... | [
0.12244847416877747,
0.11813987046480179,
0.11535107344388962,
0.10766097903251648,
0.10233699530363083,
0.10101102292537689,
0.09776816517114639,
0.0931987538933754,
0.09278012812137604,
0.09057595580816269,
0.08943317085504532,
0.08805547654628754,
0.08776679635047913,
0.0875678211450576... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,313 | test | COC(=O)c1sccc1NC(=O)CSc1ncccn1 | [M+H]+ | null | null | 310.03146 | 20 | null | null | 1 | 457 | 0.123786 | COC(=O)c1sccc1NC(=O)CSc1ncccn1 | 0.123786 | [
"COC(=O)c1sccc1NC(=O)CSc1ncccn1",
"CC1=CC=CC=C1NC(=O)C(=O)NN2C(=O)CSC2=S",
"CC1=CC=C(C=C1)NC(=O)C(=O)NN2C(=O)CSC2=S",
"CC1=CC(=CC=C1)NC(=O)C(=O)NN2C(=O)CSC2=S",
"C1=CC(=CC=C1C(=O)N)NC(=O)CC2C(=O)NC(=S)S2",
"C1CC2=C(C1)SC(=C2C#N)NC(=O)CS(=O)(=O)CC#N",
"C1=CC=C(C(=C1)C(=O)N)NC(=O)CC2C(=O)NC(=S)S2",
"CN1... | [
0.12378587573766708,
0.12094945460557938,
0.11801657825708389,
0.11045054346323013,
0.10454511642456055,
0.10370723903179169,
0.09989918768405914,
0.09569105505943298,
0.09551754593849182,
0.09310948848724365,
0.09306729584932327,
0.09178479015827179,
0.09103874117136002,
0.090689197182655... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,314 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M-H]- | null | null | 304.05098 | 20 | null | null | 2 | 568 | 0.098836 | C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N | 0.101723 | [
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=NC(=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)N2C(=C(C(=O)NC2=S)C=NNC(... | [
0.10172279179096222,
0.09883638471364975,
0.09852580726146698,
0.09209336340427399,
0.09115317463874817,
0.08897607773542404,
0.08579284697771072,
0.08567103743553162,
0.08378096669912338,
0.0829295814037323,
0.078324094414711,
0.07825082540512085,
0.07772012054920197,
0.07682725787162781,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,315 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M-H]- | null | null | 304.05098 | 20 | null | null | 4 | 568 | 0.08649 | C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N | 0.102339 | [
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"CC1=CC2=NC(=O)N=C2C=C1N.C1C(=O)NC(=S)NC1=O",
"CC1=NN=C(O1)CNC(=O)CN2C=NC3=C(C2=O)S... | [
0.10233941674232483,
0.09326794743537903,
0.09041852504014969,
0.08649036288261414,
0.08613470196723938,
0.08515007793903351,
0.0848785936832428,
0.08361021429300308,
0.08326534926891327,
0.08129864931106567,
0.07795434445142746,
0.07649393379688263,
0.07445698976516724,
0.0742606967687606... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,316 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M-H]- | null | null | 304.05098 | 60 | null | null | 6 | 568 | 0.102696 | C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N | 0.118629 | [
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"C1=CC=NC(=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CC=C(C=C1)N2C(=C(C(=O)NC2=S)C=NNC(... | [
0.11862936615943909,
0.11420758068561554,
0.10651477426290512,
0.10585086047649384,
0.1042168065905571,
0.10269597172737122,
0.10095664858818054,
0.09875103086233139,
0.09836164116859436,
0.09725683182477951,
0.09257642924785614,
0.09124457091093063,
0.09076566249132156,
0.0897384136915206... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,317 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M-H]- | null | null | 304.05098 | 15 | null | null | 1 | 568 | 0.079691 | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | 0.079691 | [
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"CC1=NN=C(O1)CNC(=O)CN2C=NC3=C(C2=O)SC=C3",
"CC1=CC2=NC(=O)N=C2C=C1N.C1C(=O)NC(=S)NC1=O",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(... | [
0.07969124615192413,
0.07928423583507538,
0.07200758159160614,
0.07124153524637222,
0.06835247576236725,
0.06753107905387878,
0.0649709552526474,
0.06301082670688629,
0.06285848468542099,
0.061126310378313065,
0.0605212040245533,
0.058452919125556946,
0.05839940160512924,
0.055536948144435... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,318 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M-H]- | null | null | 304.05098 | 20 | null | null | 1 | 568 | 0.080758 | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | 0.080758 | [
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"CC1=NN=C(O1)CNC(=O)CN2C=NC3=C(C2=O)SC=C3",
"CC1=CC2=NC(=O)N=C2C=C1N.C1C(=O)NC(=S)NC1=O",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(... | [
0.08075836300849915,
0.0798172578215599,
0.07292685657739639,
0.07150371372699738,
0.0693046823143959,
0.06782205402851105,
0.06596525013446808,
0.06401120871305466,
0.06368669867515564,
0.06202206760644913,
0.061046529561281204,
0.059576209634542465,
0.05924218147993088,
0.056221507489681... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,319 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M-H]- | null | null | 304.05098 | 20 | null | null | 1 | 568 | 0.080654 | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | 0.080654 | [
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"CC1=NN=C(O1)CNC(=O)CN2C=NC3=C(C2=O)SC=C3",
"CC1=CC2=NC(=O)N=C2C=C1N.C1C(=O)NC(=S)NC1=O",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(... | [
0.08065388351678848,
0.07986639440059662,
0.07290881872177124,
0.07151977717876434,
0.06935099512338638,
0.06794782727956772,
0.06595968455076218,
0.06399695575237274,
0.06369902193546295,
0.062040071934461594,
0.06110754981637001,
0.05950856953859329,
0.059301551431417465,
0.0562259033322... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,320 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M-H]- | null | null | 304.05098 | 15 | null | null | 1 | 568 | 0.079863 | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | 0.079863 | [
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"CC1=NN=C(O1)CNC(=O)CN2C=NC3=C(C2=O)SC=C3",
"CC1=CC2=NC(=O)N=C2C=C1N.C1C(=O)NC(=S)NC1=O",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(... | [
0.07986275106668472,
0.07911762595176697,
0.07192212343215942,
0.07114657759666443,
0.06829995661973953,
0.06732377409934998,
0.06485454738140106,
0.06292860954999924,
0.06273826956748962,
0.06104268878698349,
0.060470644384622574,
0.05841697007417679,
0.05836804583668709,
0.05545426532626... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,321 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M-H]- | null | null | 304.05098 | 60 | null | null | 6 | 568 | 0.102545 | C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N | 0.11971 | [
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"C1=CC=NC(=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CC=C(C=C1)N2C(=C(C(=O)NC2=S)C=NNC(... | [
0.11971008032560349,
0.11485298722982407,
0.10718677192926407,
0.10659085214138031,
0.10481208562850952,
0.10254490375518799,
0.10171763598918915,
0.09956274926662445,
0.09915114939212799,
0.09754375368356705,
0.09324181824922562,
0.09255512058734894,
0.09160761535167694,
0.089975789189338... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,322 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M+H]+ | null | null | 306.06554 | 20 | null | null | 5 | 568 | 0.109633 | C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N | 0.122289 | [
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=NC(=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"C1=CC=C(C=C1)N2C(=C(C(=O)NC2=S)C=NNC(... | [
0.1222890242934227,
0.12046525627374649,
0.11355215311050415,
0.1116197481751442,
0.10963257402181625,
0.10930806398391724,
0.10497530549764633,
0.10082162916660309,
0.10040663182735443,
0.09923537075519562,
0.09921194612979889,
0.09890875220298767,
0.09889768064022064,
0.0982091948390007,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,323 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M+H]+ | null | null | 306.06554 | 20 | null | null | 6 | 568 | 0.095883 | C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N | 0.115591 | [
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=NC(=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CC=C(C=C1)N2C(=C(C(=O)NC2=S)C=NNC(... | [
0.1155909076333046,
0.10860566794872284,
0.10648787766695023,
0.09953612089157104,
0.0980607122182846,
0.0958828553557396,
0.09502224624156952,
0.0931238904595375,
0.09168612957000732,
0.09074727445840836,
0.09025532007217407,
0.08949287235736847,
0.08929593116044998,
0.08893442898988724,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,324 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M+H]+ | null | null | 306.06554 | 60 | null | null | 1 | 568 | 0.119017 | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | 0.119017 | [
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=NC(=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"CN1C(=C(C(=O)NC1=S)C=NNC(=O)C2=CC=NC=... | [
0.1190168634057045,
0.11385834962129593,
0.10798922181129456,
0.1070808619260788,
0.10552752017974854,
0.1006164699792862,
0.10030801594257355,
0.09712463617324829,
0.0948193371295929,
0.09303237497806549,
0.0922364816069603,
0.08988828957080841,
0.08902426064014435,
0.08868995308876038,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,325 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M+H]+ | null | null | 306.06554 | 30 | null | null | 5 | 568 | 0.09706 | C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N | 0.113115 | [
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CC=NC(=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)N2C(=C(C(=O)NC2=S)C=NNC(... | [
0.11311453580856323,
0.10802315175533295,
0.1056751012802124,
0.0980817973613739,
0.09706009924411774,
0.09662190824747086,
0.0938088595867157,
0.09248976409435272,
0.08957259356975555,
0.08908239752054214,
0.08894862234592438,
0.08618522435426712,
0.08586807548999786,
0.08566953241825104,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,326 | test | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [M+H]+ | null | null | 306.06554 | 20 | null | null | 4 | 568 | 0.088249 | C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N | 0.105995 | [
"C1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)C=NNC(=O)N",
"C1=CC=C(C=C1)CN(C(=S)N)N=C2NC(=O)C(=O)C(=O)N2",
"C1=CC(=CN=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1",
"C1=CN=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=NC(=C1)C=NN2C(=O)C(=NNC2=S)CCC(=O)O",
"C1=CC=C(C=C1)N2C(=C(C(=O)NC2=S)C=NNC(... | [
0.10599468648433685,
0.09901191294193268,
0.09713324159383774,
0.08824937045574188,
0.08646831661462784,
0.0857684314250946,
0.08402514457702637,
0.08368314802646637,
0.08110125362873077,
0.08083892613649368,
0.08046180754899979,
0.0800156220793724,
0.07974349707365036,
0.07879400253295898... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,327 | test | COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl | [M-H]- | null | null | 312.02151 | 20 | null | null | 7 | 930 | 0.094426 | CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl | 0.107759 | [
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"COC(=O)CN1C(=O)C(=C(C=N1)NCC2=CC=CS2)Cl",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"C1=CSC2=NC(=C(N21)C=CC(=O)NCCCC(=O)O)Cl",
"COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl",... | [
0.1077590361237526,
0.10694190114736557,
0.09908630698919296,
0.0989852026104927,
0.0963401272892952,
0.09444072842597961,
0.0944255068898201,
0.09385374188423157,
0.09354380518198013,
0.09180708229541779,
0.09174149483442307,
0.09171144664287567,
0.09107360243797302,
0.09069032222032547,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,328 | test | COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl | [M-H]- | null | null | 312.02151 | 20 | null | null | 14 | 930 | 0.088284 | CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N | 0.106995 | [
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C=C(N=C2Cl)C(=O)NCCS(=O)(=O)N",
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"C1=CSC2=NC(=C(N21)C=CC(=O)NCCCC(=O)O)Cl",
"COC(=O)CN1C(=O)C(=C(C=N1)NCC2=... | [
0.1069948673248291,
0.1040625274181366,
0.09995032846927643,
0.09534592181444168,
0.09468673169612885,
0.09413585811853409,
0.09409940987825394,
0.09261764585971832,
0.09216099977493286,
0.09075706452131271,
0.09066178649663925,
0.08946780860424042,
0.08842940628528595,
0.08828413486480713... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,329 | test | COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl | [M-H]- | null | null | 312.02151 | 60 | null | null | 18 | 930 | 0.08809 | CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl | 0.107533 | [
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"C1=CSC2=NC(=C(N21)C=CC(=O)NCCCC(=O)O)Cl",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"COC(=O)CN1C(=O)C(=C(C=N1)NCC2=CC=CS2)Cl",
"C1=CC=C2C(=C1)C=C(N=C2Cl)C(=O)NCCS(=O)(=O)N",
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=C... | [
0.1075330451130867,
0.10636104643344879,
0.09948644787073135,
0.09939125180244446,
0.09916684031486511,
0.09473046660423279,
0.09368878602981567,
0.09365472197532654,
0.09342796355485916,
0.09192998707294464,
0.0907544493675232,
0.09036719799041748,
0.08978363871574402,
0.0897672176361084,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,330 | test | COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl | [M-H]- | null | null | 312.02151 | 30 | null | null | 6 | 930 | 0.108626 | CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N | 0.121665 | [
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"COC(=O)CN1C(=O)C(=C(C=N1)NCC2=CC=CS2)Cl",
"CNS(=O)(=O)C1=C(C(=CN=C1C2=CN=CC=C2)Cl)OC",
"COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl",
"C1=CC=C2C(=C1)C=C(N=C2Cl)C(=O)NCCS(=O)(=... | [
0.12166517227888107,
0.11893168836832047,
0.11405552178621292,
0.11366023868322372,
0.10913795232772827,
0.10862644761800766,
0.10807282477617264,
0.10773654282093048,
0.10695752501487732,
0.10690715163946152,
0.10662075877189636,
0.1054672971367836,
0.10530384629964828,
0.1014531180262565... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,331 | test | COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl | [M-H]- | null | null | 312.02151 | 20 | null | null | 6 | 930 | 0.098749 | CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N | 0.110751 | [
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"C1CN(CCC12C(=O)NC(=O)N2)C(=O)C3=CC=C(S3)Cl",
"COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl",
"COC(=O)CN1C(=O)C(=C(C=N1)NCC2=CC=CS2)C... | [
0.11075079441070557,
0.1071850061416626,
0.10227221250534058,
0.10188302397727966,
0.09945164620876312,
0.09874910861253738,
0.09693541377782822,
0.09679638594388962,
0.09544110298156738,
0.09446842223405838,
0.09435749053955078,
0.09306025505065918,
0.0918041542172432,
0.09171225875616074... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,332 | test | CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 | [M+H]+ | null | null | 314.03607 | 15 | null | null | 24 | 930 | 0.076091 | CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl | 0.103062 | [
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"COC(=O)CN1C(=O)C(=C(C=N1)NCC2=CC=CS2)Cl",
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"C1CN(CCC12C(=O)NC(=O)N2)C(=O)C3=CC=C(S3)Cl",
"CN1C(=O)NN=C1SCC(=O)C2=CC(=C(C=C2)OC)Cl",
"C1=CSC2=NC(=C(N21)C=CC(=O)NCCCC(=O)... | [
0.10306179523468018,
0.0971875712275505,
0.09260514378547668,
0.0903925895690918,
0.088089220225811,
0.08793602138757706,
0.08735482394695282,
0.08707176148891449,
0.0852329358458519,
0.08465822786092758,
0.08425405621528625,
0.0826859101653099,
0.08216562867164612,
0.08136330544948578,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,333 | test | CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 | [M+H]+ | null | null | 314.03607 | 15 | null | null | 26 | 930 | 0.076042 | CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl | 0.101331 | [
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"COC(=O)CN1C(=O)C(=C(C=N1)NCC2=CC=CS2)Cl",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"C1=CSC2=NC(=C(N21)C=CC(=O)NCCCC(=O)O)Cl",
"C1CN(CCC12C(=O)NC(=O)N2)C(=O)C3=CC... | [
0.10133132338523865,
0.10036729276180267,
0.09071456640958786,
0.0903204083442688,
0.09008559584617615,
0.08916725218296051,
0.08888676762580872,
0.08887612819671631,
0.08763805031776428,
0.08541133254766464,
0.08478060364723206,
0.08341953158378601,
0.08319837599992752,
0.0824058651924133... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,334 | test | CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 | [M+H]+ | null | null | 314.03607 | 20 | null | null | 5 | 930 | 0.090296 | CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N | 0.100695 | [
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"C1=CC=C2C(=C1)C=C(N=C2Cl)C(=O)NCCS(=O)(=O)N",
"CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1",
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"COC(=O)CN1C(=O)C(=C(C=N1)NCC2=CC=C... | [
0.1006954237818718,
0.09641586989164352,
0.09460023045539856,
0.09077566862106323,
0.09029588103294373,
0.08868380635976791,
0.08786316215991974,
0.08783961832523346,
0.08722840249538422,
0.08618879318237305,
0.08571706712245941,
0.08570703864097595,
0.08536627888679504,
0.0845068097114563... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,335 | test | CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 | [M+H]+ | null | null | 314.03607 | 60 | null | null | 68 | 930 | 0.056597 | CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl | 0.092434 | [
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"C1=CC2=C(C=C1N)C(=O)OC(=C2Cl)OCCSC(=N)N",
"CN1C(=O)NN=C1SCC(=O)C2=CC(=C(C=C2)OC)Cl",
"C1=CC2=NC=CN2C(=C1)SCCOC(=O)NC(=O)CCl",
"COC(=O)CN1C(=O)C(=C(C=N1)NCC2=CC=CS2)Cl",
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"C1C(=O)N(C(=O)S1)CCNC(=O)NC2=CC=CC=C2Cl",... | [
0.09243359416723251,
0.08868089318275452,
0.08438311517238617,
0.08261218667030334,
0.08035624772310257,
0.07845254242420197,
0.07807885855436325,
0.07764819264411926,
0.07636541873216629,
0.0755789577960968,
0.07416368275880814,
0.0733293741941452,
0.0722825825214386,
0.07129500061273575,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,336 | test | CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 | [M+H]+ | null | null | 314.03607 | 15 | null | null | 4 | 930 | 0.091463 | CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N | 0.100282 | [
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1",
"C1=CC=C2C(=C1)C=C(N=C2Cl)C(=O)NCCS(=O)(=O)N",
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"C1CS(=O)(=O)CCN1C2=C(C=C(C3=CN=CN3... | [
0.10028206557035446,
0.0970427542924881,
0.09310142695903778,
0.09146319329738617,
0.0913923978805542,
0.08784490823745728,
0.08765172958374023,
0.08753401041030884,
0.08727891743183136,
0.08697063475847244,
0.08659040927886963,
0.08649297058582306,
0.08570951968431473,
0.08537016808986664... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,337 | test | CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 | [M+H]+ | null | null | 314.03607 | 60 | null | null | 68 | 930 | 0.056675 | CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl | 0.092531 | [
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"C1=CC2=C(C=C1N)C(=O)OC(=C2Cl)OCCSC(=N)N",
"CN1C(=O)NN=C1SCC(=O)C2=CC(=C(C=C2)OC)Cl",
"C1=CC2=NC=CN2C(=C1)SCCOC(=O)NC(=O)CCl",
"COC(=O)CN1C(=O)C(=C(C=N1)NCC2=CC=CS2)Cl",
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"C1C(=O)N(C(=O)S1)CCNC(=O)NC2=CC=CC=C2Cl",... | [
0.09253139048814774,
0.08891358971595764,
0.08455748856067657,
0.08280909061431885,
0.08045108616352081,
0.07865621149539948,
0.07816147804260254,
0.07781992107629776,
0.07658560574054718,
0.0757654681801796,
0.07434701919555664,
0.0734286904335022,
0.07239074259996414,
0.0714627280831337,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,338 | test | CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 | [M+H]+ | null | null | 314.03607 | 20 | null | null | 5 | 930 | 0.090241 | CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N | 0.100599 | [
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"C1=CC=C2C(=C1)C=C(N=C2Cl)C(=O)NCCS(=O)(=O)N",
"CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1",
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"COC(=O)CN1C(=O)C(=C(C=N1)NCC2=CC=C... | [
0.10059914737939835,
0.09633288532495499,
0.09456197917461395,
0.090692900121212,
0.09024132788181305,
0.08860132843255997,
0.08782649785280228,
0.08773267269134521,
0.08713843673467636,
0.08610784262418747,
0.08563393354415894,
0.08561234921216965,
0.08528704196214676,
0.0843915045261383,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,339 | test | CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 | [M+H]+ | null | null | 314.03607 | 15 | null | null | 4 | 930 | 0.091395 | CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N | 0.100162 | [
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1",
"C1=CC=C2C(=C1)C=C(N=C2Cl)C(=O)NCCS(=O)(=O)N",
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"C1CS(=O)(=O)CCN1C2=C(C=C(C3=CN=CN3... | [
0.1001615971326828,
0.09692687541246414,
0.09304391592741013,
0.09139545261859894,
0.09127765148878098,
0.08775883913040161,
0.08749768137931824,
0.08741731941699982,
0.08720649778842926,
0.08687031269073486,
0.08647358417510986,
0.08635767549276352,
0.08560894429683685,
0.0852801725268364... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,340 | test | COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl | [M+H]+ | null | null | 314.03607 | 20 | null | null | 147 | 930 | 0.108506 | CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N | 0.149223 | [
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"CNS(=O)(=O)C1=C(C(=CN=C1C2=CN=CC=C2)Cl)OC",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"C1CN(C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N",
"C1CS(=O)(=O)CCC1C2=C(N=C3C(=C2)C(=O)NC=N3)Cl",
"C1CC1NS(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N",
"C1CN(CC1N2C(=O)C... | [
0.14922337234020233,
0.1388310045003891,
0.13835078477859497,
0.1376652717590332,
0.13595081865787506,
0.13557954132556915,
0.1355401575565338,
0.13399849832057953,
0.13289251923561096,
0.13203324377536774,
0.13162848353385925,
0.1314362734556198,
0.13071221113204956,
0.12874655425548553,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,341 | test | COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl | [M+H]+ | null | null | 314.03607 | 20 | null | null | 55 | 930 | 0.10821 | CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N | 0.138013 | [
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"C1CN(CCC12C(=O)NC(=O)N2)C(=O)C3=CC=C(S3)Cl",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"CNS(=O)(=O)C1=C(C(=CN=C1C2=CN=CC=C2)Cl)OC",
"CN1C=C(C=N1)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)C",
"CN1C(=O)C=CN(C1=O)CC(=O... | [
0.13801267743110657,
0.1310029774904251,
0.1293475329875946,
0.1242290586233139,
0.12395260483026505,
0.12319237738847733,
0.12315014004707336,
0.12265796214342117,
0.12228613346815109,
0.12159956991672516,
0.12149018049240112,
0.12024308741092682,
0.11947224289178848,
0.11857828497886658,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,342 | test | COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl | [M+H]+ | null | null | 314.03607 | 60 | null | null | 14 | 930 | 0.092142 | CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N | 0.110909 | [
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"C1CN(CCC12C(=O)NC(=O)N2)C(=O)C3=CC=C(S3)Cl",
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"CN1C=C(C=N1)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)C",
"C1=CC=C2C(=C1)C(=CN=C2Cl)C(=O)NCCS(=O)(=O)N",
"CN(C)S(=O)(=O)N1C(=NC(=C1... | [
0.11090877652168274,
0.10657936334609985,
0.10621902346611023,
0.10532671213150024,
0.09926741570234299,
0.0988718643784523,
0.0954628586769104,
0.0945875346660614,
0.0942450761795044,
0.09393437206745148,
0.09337495267391205,
0.09263131767511368,
0.09222174435853958,
0.09214219450950623,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,343 | test | COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl | [M+H]+ | null | null | 314.03607 | 30 | null | null | 23 | 930 | 0.107051 | C1=CC(=CC(=C1)[N+](=O)[O-])CC2=NN=C(O2)SCCCCl | 0.121938 | [
"C1=CC(=CC(=C1)[N+](=O)[O-])CC2=NN=C(O2)SCCCCl",
"C1=CC(=CC=C1OCCCSC2=NNC(=O)NC2=O)Cl",
"C1=COC(=C1)CC(C(=O)NC2=NC=CS2)NC(=O)CCl",
"C1=CC(=CC=C1CCCl)S(=O)(=O)NC2=NNC(=O)C=C2",
"CC1=CC(=C(C=N1)C(=O)NCCN2C(=O)CSC2=O)Cl",
"C1=CC2=NC=CN2C(=C1)SCCOC(=O)NC(=O)CCl",
"CC1=CC(=CC(=N1)Cl)C(=O)NCCN2C(=O)CSC2=O",
... | [
0.12193796783685684,
0.1219334751367569,
0.11802097409963608,
0.11775419116020203,
0.11429473757743835,
0.11401674151420593,
0.11205173283815384,
0.1119784414768219,
0.11192354559898376,
0.11075487732887268,
0.1106397733092308,
0.11042086780071259,
0.10995494574308395,
0.10956471413373947,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,344 | test | COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl | [M+H]+ | null | null | 314.03607 | 20 | null | null | 3 | 930 | 0.105773 | C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl | 0.106608 | [
"C1CN(CC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"CN1C(=O)C=CN(C1=O)CC(=O)NCC2=CC=C(S2)Cl",
"COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl",
"C1=COC(=C1)CC(C(=O)NC2=NC=CS2)NC(=O)CCl",
"C1=CC2=C(C=C1N)C(=O)OC(=C2Cl)OCCSC(=N)N",
"C1CN(CCC12C(=O)NC(=O)N2)C(=O)C3=CC=C(S3)Cl",
"CN1C(=O)C=CC(=N1)CC2=CC(=C(C=C2)Cl)S(=O)(=O)N",
... | [
0.10660820454359055,
0.10641667246818542,
0.1057729721069336,
0.10247422009706497,
0.10239239037036896,
0.10230186581611633,
0.10186533629894257,
0.10033129900693893,
0.09989692270755768,
0.09894593805074692,
0.09849800169467926,
0.09831482917070389,
0.09703219681978226,
0.0953879803419113... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,345 | test | Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1 | [M-H]- | null | null | 328.01643 | 20 | null | null | 5 | 698 | 0.11186 | CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2C=C(C=N2)Cl)C(=O)O | 0.118317 | [
"CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2C=C(C=N2)Cl)C(=O)O",
"CS(=O)(=O)NC(=O)CCC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"CNC(=O)COC1=C2C(=C(C=C1)S(=O)(=O)N)C=CC(=N2)Cl",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCC(C(=O)N)O",
"Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1",
"CS(=O)(=O)CCN1C(=C(N=N1)C(=O)O)C2=CC=C(C=C2)Cl",
"C1=CSC2=... | [
0.1183168813586235,
0.11370918154716492,
0.1136183887720108,
0.11232305318117142,
0.1118600144982338,
0.11145974695682526,
0.11057035624980927,
0.1077306941151619,
0.10700632631778717,
0.1069711297750473,
0.10689543932676315,
0.10679513961076736,
0.10667049884796143,
0.10658164322376251,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,346 | test | Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1 | [M-H]- | null | null | 328.01643 | 20 | null | null | 2 | 698 | 0.107761 | CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2C=C(C=N2)Cl)C(=O)O | 0.112113 | [
"CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2C=C(C=N2)Cl)C(=O)O",
"Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1",
"CNC(=O)COC1=C2C(=C(C=C1)S(=O)(=O)N)C=CC(=N2)Cl",
"CS(=O)(=O)NC(=O)CCC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)CCN1C(=C(N=N1)C(=O)O)C2=CC=C(C=C2)Cl",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCC(C(=O)N)O",
"C1=CSC2=... | [
0.11211250722408295,
0.10776134580373764,
0.10578851401805878,
0.10562480986118317,
0.10480815172195435,
0.10371574759483337,
0.10196483135223389,
0.10158643126487732,
0.09971235692501068,
0.09954068064689636,
0.09909984469413757,
0.09854672849178314,
0.0984070748090744,
0.0982096865773201... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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