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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
507,247 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 20 | null | null | 44 | 64 | 0.079133 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.147144 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O",
"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)SC1)C(=O)O",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(=N... | [
0.14714445173740387,
0.13926464319229126,
0.12362929433584213,
0.12180325388908386,
0.12105198949575424,
0.11982093006372452,
0.1170574352145195,
0.11619427800178528,
0.11605069786310196,
0.11597233265638351,
0.11592452228069305,
0.11404785513877869,
0.11125436425209045,
0.1112447381019592... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,248 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 60 | null | null | 43 | 64 | 0.073762 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.145481 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O",
"CN1C=C(C=N1)S(=O)(=O)NCC(=O)OCC... | [
0.14548100531101227,
0.1361083835363388,
0.11625033617019653,
0.11484906822443008,
0.11391054838895798,
0.11353714764118195,
0.11237066239118576,
0.11060833185911179,
0.10971677303314209,
0.10930278152227402,
0.107948437333107,
0.10773468017578125,
0.10768300294876099,
0.10699593275785446,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,249 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 30 | null | null | 54 | 64 | 0.059607 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.129851 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSN=N3)SC1)C(=O)O",
"CN1C=C(C=N1)S(=O)(=O)NCC(=O)OCC2=NC(=NO2)C3=CC=CS3",
"CC(=O)NC1=NN=C(S1)S(=O)(=O)NCC2C(=O)NC3=CC=CC=C3O2",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C... | [
0.12985104322433472,
0.12065428495407104,
0.11432739347219467,
0.11340180039405823,
0.10903547704219818,
0.10825741291046143,
0.10698707401752472,
0.10670503973960876,
0.10414692759513855,
0.10362271964550018,
0.10218651592731476,
0.10042399913072586,
0.10024406760931015,
0.097596041858196... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,250 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 20 | null | null | 46 | 64 | 0.066718 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.130494 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O",
"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC... | [
0.13049381971359253,
0.11673963069915771,
0.11412322521209717,
0.1127692461013794,
0.10921908915042877,
0.10820876806974411,
0.10506327450275421,
0.10445564985275269,
0.10439441353082657,
0.10376051068305969,
0.10373678058385849,
0.10234418511390686,
0.10103518515825272,
0.0978751927614212... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,251 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M-H]- | null | null | 382.02854 | 20 | null | null | 43 | 64 | 0.070864 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.147136 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CN1C=C(C=N1)S(=O)(=O)NCC(=O)OCC2=NC(=NO2)C3=CC=CS3",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O",
"CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C... | [
0.14713573455810547,
0.13924187421798706,
0.1167631596326828,
0.11521811038255692,
0.11271189153194427,
0.11193687468767166,
0.11090449243783951,
0.11012459546327591,
0.10996126383543015,
0.10963490605354309,
0.1088973879814148,
0.10796293616294861,
0.1063971072435379,
0.10523504763841629,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,252 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M-H]- | null | null | 382.02854 | 20 | null | null | 40 | 64 | 0.083428 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.141155 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)SC1)C(=O)O",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(C3... | [
0.14115478098392487,
0.13775634765625,
0.1257934272289276,
0.12475698441267014,
0.12296434491872787,
0.12074381858110428,
0.11634142696857452,
0.11545488238334656,
0.11385982483625412,
0.1135806143283844,
0.10875600576400757,
0.10873295366764069,
0.1073061004281044,
0.1052483469247818,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,253 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M-H]- | null | null | 382.02854 | 60 | null | null | 37 | 64 | 0.051341 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.129072 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CN1C=C(C=N1)S(=O)(=O)NCC(=O)OCC2=NC(=NO2)C3=CC=CS3",
"COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CS2)CC#N)OC",
"CN1C=C(C=N1)S(=O)(=O)NCC(=O)OCC2=NC(=NO2)C3=CSC=C3",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3... | [
0.12907227873802185,
0.11124759912490845,
0.0973619818687439,
0.09517033398151398,
0.08921032398939133,
0.08893048763275146,
0.08889390528202057,
0.08855897933244705,
0.08837579190731049,
0.08511801809072495,
0.0843309760093689,
0.08429551869630814,
0.08421367406845093,
0.07939918339252472... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,254 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M-H]- | null | null | 382.02854 | 15 | null | null | 32 | 64 | 0.074127 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.121997 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O",
"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)SC1)C(=O)O",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(C3... | [
0.12199667096138,
0.1139676496386528,
0.1138169914484024,
0.11292404681444168,
0.11153149604797363,
0.10910002887248993,
0.10269071906805038,
0.10252338647842407,
0.09989214688539505,
0.09789321571588516,
0.09508153051137924,
0.09365570545196533,
0.09189368039369583,
0.08977647125720978,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,255 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M-H]- | null | null | 382.02854 | 20 | null | null | 35 | 64 | 0.076512 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.130015 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)SC1)C(=O)O",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(C3... | [
0.13001450896263123,
0.12026048451662064,
0.11690595746040344,
0.11676765233278275,
0.1162061095237732,
0.11188759654760361,
0.10766483843326569,
0.10562993586063385,
0.10475573688745499,
0.1033288985490799,
0.09903914481401443,
0.09685911238193512,
0.09661013633012772,
0.09429936110973358... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,256 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 20 | null | null | 44 | 64 | 0.076474 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.149291 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)SC1)C(=O)O",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3... | [
0.14929147064685822,
0.14053183794021606,
0.12239889055490494,
0.11894089728593826,
0.11871352791786194,
0.11792369931936264,
0.11575204879045486,
0.11398962140083313,
0.11357468366622925,
0.11355037987232208,
0.11306104809045792,
0.11120898276567459,
0.11062471568584442,
0.110154636204242... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,257 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 20 | null | null | 41 | 64 | 0.080774 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.144487 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)SC1)C(=O)O",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(C3... | [
0.14448654651641846,
0.13715702295303345,
0.1248808354139328,
0.12445247918367386,
0.1218113824725151,
0.11939649283885956,
0.11824586242437363,
0.11428891122341156,
0.11343463510274887,
0.11308644711971283,
0.10839378833770752,
0.10775068402290344,
0.10769741237163544,
0.10768985748291016... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,258 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 60 | null | null | 46 | 64 | 0.078678 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.156524 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CN1C=C(C=N1)S(=O)(=O)NCC(=O)OCC2=NC(=NO2)C3=CC=CS3",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O",
"CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C... | [
0.15652355551719666,
0.15506571531295776,
0.1293984353542328,
0.1292543113231659,
0.1257951557636261,
0.1257014274597168,
0.12505975365638733,
0.12231986969709396,
0.12153305113315582,
0.12102344632148743,
0.12049296498298645,
0.12033577263355255,
0.1197173148393631,
0.11774720996618271,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,259 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 30 | null | null | 42 | 64 | 0.079952 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.140563 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)SC1)C(=O)O",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(C3... | [
0.14056271314620972,
0.13386930525302887,
0.12452329695224762,
0.12317851185798645,
0.12234867364168167,
0.1181323304772377,
0.11698013544082642,
0.11467832326889038,
0.1141253113746643,
0.11284598708152771,
0.10854809731245041,
0.10691799223423004,
0.10597927123308182,
0.10576920211315155... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,260 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 20 | null | null | 36 | 64 | 0.080881 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.132869 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)SC1)C(=O)O",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(C3... | [
0.1328691840171814,
0.1245347112417221,
0.12350570410490036,
0.12114563584327698,
0.12044055759906769,
0.11905750632286072,
0.11224895715713501,
0.1102067157626152,
0.1092321127653122,
0.10726530849933624,
0.10539443790912628,
0.10385145992040634,
0.10011132806539536,
0.09945571422576904,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,261 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 60 | null | null | 46 | 64 | 0.078684 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.156526 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CN1C=C(C=N1)S(=O)(=O)NCC(=O)OCC2=NC(=NO2)C3=CC=CS3",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O",
"CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C... | [
0.15652625262737274,
0.15507352352142334,
0.12940511107444763,
0.12926261126995087,
0.12580427527427673,
0.12570911645889282,
0.12507228553295135,
0.12233095616102219,
0.12153875082731247,
0.12103139609098434,
0.1204998716711998,
0.12034016102552414,
0.11973141133785248,
0.1177598610520362... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,262 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 30 | null | null | 42 | 64 | 0.079877 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.140413 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)SC1)C(=O)O",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(C3... | [
0.1404131054878235,
0.13377229869365692,
0.12465191632509232,
0.1233670562505722,
0.12243200838565826,
0.1183585450053215,
0.11704476922750473,
0.11459119617938995,
0.1141199842095375,
0.1129705011844635,
0.1084689199924469,
0.10696969926357269,
0.10586167871952057,
0.10578157007694244,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,263 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 20 | null | null | 36 | 64 | 0.080888 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.132868 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)SC1)C(=O)O",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(C3... | [
0.1328684687614441,
0.12453839927911758,
0.12351960688829422,
0.12115371227264404,
0.12045314162969589,
0.1190733090043068,
0.11225691437721252,
0.11021974682807922,
0.10923817753791809,
0.10726980865001678,
0.10540838539600372,
0.10386237502098083,
0.10011811554431915,
0.09946727007627487... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,264 | test | CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 1 | 370 | 0.102152 | CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1 | 0.102152 | [
"CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CN1C2=NC(=S)N(C(=C2C(=N1)SC)N)C3=CC=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3"... | [
0.10215218365192413,
0.08942580223083496,
0.0882946252822876,
0.08595071732997894,
0.08476481586694717,
0.08303278684616089,
0.07841332256793976,
0.07743863761425018,
0.07660805433988571,
0.07600533217191696,
0.07563196867704391,
0.07398002594709396,
0.07179313153028488,
0.0710412338376045... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,265 | test | CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 1 | 370 | 0.100793 | CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1 | 0.100793 | [
"CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CN1C2=NC(=S)N(C(=C2C(=N1)SC)N)C3=CC=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3"... | [
0.10079299658536911,
0.0873233824968338,
0.08626600354909897,
0.08393869549036026,
0.08265593647956848,
0.0807737186551094,
0.07636371999979019,
0.07550528645515442,
0.07448802143335342,
0.07411454617977142,
0.07354727387428284,
0.07177740335464478,
0.06934462487697601,
0.06875629723072052... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,266 | test | CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1 | [M+H]+ | null | null | 304.06851 | 60 | null | null | 1 | 370 | 0.067471 | CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1 | 0.067471 | [
"CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=NC=C2)C3=NC(=S)NN3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3"... | [
0.06747076660394669,
0.057180825620889664,
0.05344419181346893,
0.05344352871179581,
0.04923286288976669,
0.04418480768799782,
0.043883901089429855,
0.04376170039176941,
0.04264339432120323,
0.039997633546590805,
0.038426920771598816,
0.03841092437505722,
0.03831128776073456,
0.03714094683... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,267 | test | CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 1 | 370 | 0.083634 | CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1 | 0.083634 | [
"CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C3=NN=C(S3)N",
"C... | [
0.08363448083400726,
0.04646075516939163,
0.04524393379688263,
0.040893975645303726,
0.04007604345679283,
0.03993968665599823,
0.03503955528140068,
0.034521009773015976,
0.03268241137266159,
0.03148691728711128,
0.03097827360033989,
0.030523385852575302,
0.02995706908404827,
0.029719926416... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,268 | test | CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1 | [M+H]+ | null | null | 304.06851 | 60 | null | null | 1 | 370 | 0.066999 | CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1 | 0.066999 | [
"CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=NC=C2)C3=NC(=S)NN3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
... | [
0.06699856370687485,
0.0566234216094017,
0.05282127857208252,
0.05272359773516655,
0.04860038682818413,
0.04358474537730217,
0.04342624172568321,
0.043255750089883804,
0.042353689670562744,
0.039229437708854675,
0.03792420029640198,
0.037803199142217636,
0.03764297813177109,
0.036430668085... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,269 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 1 | 370 | 0.061178 | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | 0.061178 | [
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=NC=C2)C3=NC(=S)NN3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3",
... | [
0.06117824837565422,
0.05860619619488716,
0.056631311774253845,
0.05548166483640671,
0.05176648125052452,
0.0479080006480217,
0.04781368374824524,
0.04562459513545036,
0.04522959515452385,
0.044553618878126144,
0.04272380471229553,
0.04226326569914818,
0.042075254023075104,
0.0408256426453... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,270 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 3 | 370 | 0.062662 | CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3 | 0.062891 | [
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3",
"CN1C2=NC(=S)N(C(=C2C(=N1)SC)N)C3=CC=CC=C3",
... | [
0.06289100646972656,
0.06271534413099289,
0.06266229599714279,
0.06165803596377373,
0.05773977190256119,
0.053567055612802505,
0.053077563643455505,
0.05248164013028145,
0.04869887977838516,
0.048155199736356735,
0.04776059463620186,
0.045906394720077515,
0.04522925615310669,
0.04438889771... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,271 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+H]+ | null | null | 304.06851 | 60 | null | null | 1 | 370 | 0.058701 | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | 0.058701 | [
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC(C)... | [
0.05870082229375839,
0.05353496968746185,
0.05057787150144577,
0.049048036336898804,
0.045520298182964325,
0.04463914781808853,
0.04463697224855423,
0.043698325753211975,
0.04274328052997589,
0.040511604398489,
0.03918027877807617,
0.03867800533771515,
0.03771241009235382,
0.03745511174201... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,272 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 1 | 370 | 0.056048 | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | 0.056048 | [
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C3=NN=C(S3)N",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3",
... | [
0.05604826286435127,
0.05347580462694168,
0.05298793315887451,
0.048475418239831924,
0.04772735387086868,
0.04154209792613983,
0.0414198562502861,
0.040036898106336594,
0.039725061506032944,
0.038846030831336975,
0.03874398022890091,
0.03847301006317139,
0.033356744796037674,
0.03303778916... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,273 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+H]+ | null | null | 304.06851 | 45 | null | null | 1 | 370 | 0.058032 | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | 0.058032 | [
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3",
"CC(C)C1=C(SC(=N1)C2=CC=NC=C2)C3=NC(=S)NN3",
... | [
0.05803237482905388,
0.05716174095869064,
0.05643263831734657,
0.05431031063199043,
0.05019623041152954,
0.04616956412792206,
0.04603997617959976,
0.043712519109249115,
0.04370226711034775,
0.042533811181783676,
0.040689509361982346,
0.040658626705408096,
0.04043782502412796,
0.03987560793... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,274 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+H]+ | null | null | 304.06851 | 60 | null | null | 1 | 370 | 0.058468 | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | 0.058468 | [
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC(C)... | [
0.05846831575036049,
0.05319866165518761,
0.05022605508565903,
0.04870133846998215,
0.045168571174144745,
0.044403500854969025,
0.044385675340890884,
0.04337436705827713,
0.04241865500807762,
0.04023550823330879,
0.038883309811353683,
0.038314975798130035,
0.037505682557821274,
0.037177845... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,275 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 1 | 370 | 0.055586 | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | 0.055586 | [
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C3=NN=C(S3)N",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3",
... | [
0.05558611452579498,
0.05289383977651596,
0.052384354174137115,
0.04784971475601196,
0.046987198293209076,
0.04095286875963211,
0.04078764095902443,
0.03966150060296059,
0.03909626230597496,
0.0385049469769001,
0.03801899030804634,
0.037811122834682465,
0.032923124730587006,
0.032553020864... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,276 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+H]+ | null | null | 304.06851 | 45 | null | null | 1 | 370 | 0.0577 | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | 0.0577 | [
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3",
"CC(C)C1=C(SC(=N1)C2=CC=NC=C2)C3=NC(=S)NN3",
... | [
0.05770031735301018,
0.056704021990299225,
0.05600806325674057,
0.05386244133114815,
0.04973571375012398,
0.04575125128030777,
0.045607782900333405,
0.04331120103597641,
0.04326843470335007,
0.042149242013692856,
0.04030368849635124,
0.040221452713012695,
0.04001162573695183,
0.03947954252... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,277 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+Na]+ | null | null | 326.05045 | 20 | null | null | 1 | 370 | 0.046168 | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | 0.046168 | [
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3",
"CC(C)C1=C(SC(=N1)C2=CC=NC=C2)C3=NC(=S)NN3",
... | [
0.04616795480251312,
0.03935191407799721,
0.03766966611146927,
0.036110639572143555,
0.032513849437236786,
0.028230398893356323,
0.028050009161233902,
0.026123974472284317,
0.025595033541321754,
0.025137435644865036,
0.024795060977339745,
0.02432430163025856,
0.02382768876850605,
0.0229828... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,278 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+Na]+ | null | null | 326.05045 | 20 | null | null | 1 | 370 | 0.03735 | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | 0.03735 | [
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3",
"CC(C)C1=C(SC(=N1)C2=CC=NC=C2)C3=NC(=S)NN3",
... | [
0.037349630147218704,
0.0317925363779068,
0.03148340433835983,
0.029735993593931198,
0.025260809808969498,
0.020441142842173576,
0.01936606504023075,
0.018713144585490227,
0.01733636111021042,
0.01705443672835827,
0.01618056558072567,
0.015784870833158493,
0.015668299049139023,
0.014769034... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,279 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+Na]+ | null | null | 326.05045 | 60 | null | null | 1 | 370 | 0.044058 | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | 0.044058 | [
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC(C)... | [
0.044058240950107574,
0.03666304051876068,
0.03381231799721718,
0.03235573694109917,
0.028989143669605255,
0.028194306418299675,
0.028108088299632072,
0.026830751448869705,
0.026274021714925766,
0.025299720466136932,
0.02243536151945591,
0.02243257313966751,
0.021782448515295982,
0.0209110... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,280 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+Na]+ | null | null | 326.05045 | 30 | null | null | 1 | 370 | 0.036181 | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | 0.036181 | [
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC(C)... | [
0.0361807718873024,
0.026719428598880768,
0.02384224906563759,
0.023524852469563484,
0.01893252320587635,
0.01674158312380314,
0.01626328006386757,
0.01375232357531786,
0.013396745547652245,
0.012239338830113411,
0.011528335511684418,
0.009738954715430737,
0.009346984326839447,
0.008815143... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,281 | test | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | [M+Na]+ | null | null | 326.05045 | 20 | null | null | 1 | 370 | 0.026168 | CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1 | 0.026168 | [
"CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C3=NN=C(S3)N",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"C... | [
0.02616802603006363,
0.018183443695306778,
0.016645491123199463,
0.01657431572675705,
0.011031871661543846,
0.006742813158780336,
0.004303110763430595,
0.00392104871571064,
0.0029020721558481455,
0.0023617087863385677,
0.0006296578794717789,
0.0005741333588957787,
-0.0007546860724687576,
-... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,282 | test | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 1 | 370 | 0.095655 | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | 0.095655 | [
"CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CN1C2=NC(=S)N(C(=C2C(=N1)SC)N)C3=CC=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3"... | [
0.09565485268831253,
0.07769877463579178,
0.07747320830821991,
0.07639159262180328,
0.07366302609443665,
0.06930067390203476,
0.06714704632759094,
0.06538332998752594,
0.06450454145669937,
0.06393082439899445,
0.06206169351935387,
0.061411406844854355,
0.05802961438894272,
0.05702237784862... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,283 | test | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 1 | 370 | 0.094596 | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | 0.094596 | [
"CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CN1C2=NC(=S)N(C(=C2C(=N1)SC)N)C3=CC=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3"... | [
0.09459609538316727,
0.07334031164646149,
0.07253661006689072,
0.07179351896047592,
0.06923915445804596,
0.06475433707237244,
0.06285728514194489,
0.06177564710378647,
0.060035210102796555,
0.059932805597782135,
0.058808982372283936,
0.056541576981544495,
0.053351473063230515,
0.0523348115... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,284 | test | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | [M+H]+ | null | null | 304.06851 | 45 | null | null | 1 | 370 | 0.07615 | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | 0.07615 | [
"CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3",
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C3=NN=C(S3)N"... | [
0.07614970207214355,
0.05463605374097824,
0.053621988743543625,
0.05160044506192207,
0.04884900525212288,
0.04259075969457626,
0.04152635857462883,
0.04072500020265579,
0.039836324751377106,
0.03753189742565155,
0.03523825854063034,
0.034529268741607666,
0.03343876451253891,
0.032351419329... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,285 | test | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | [M+H]+ | null | null | 304.06851 | 60 | null | null | 1 | 370 | 0.064137 | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | 0.064137 | [
"CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC(... | [
0.0641372874379158,
0.048021577298641205,
0.04369431734085083,
0.04242400825023651,
0.039239443838596344,
0.038115937262773514,
0.03755762800574303,
0.03433091193437576,
0.033841706812381744,
0.030132465064525604,
0.02940189279615879,
0.028025060892105103,
0.02799054980278015,
0.0279750414... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,286 | test | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 1 | 370 | 0.084186 | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | 0.084186 | [
"CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C3=NN=C(S3)N",
"C... | [
0.08418561518192291,
0.04398346692323685,
0.04238229990005493,
0.038423556834459305,
0.03814946115016937,
0.03802376613020897,
0.03218180313706398,
0.03182130679488182,
0.02994331531226635,
0.028931444510817528,
0.028796283528208733,
0.027578286826610565,
0.027429690584540367,
0.0272361636... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,287 | test | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | [M+H]+ | null | null | 304.06851 | 60 | null | null | 1 | 370 | 0.064059 | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | 0.064059 | [
"CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC(... | [
0.06405900418758392,
0.04783716797828674,
0.04345971345901489,
0.04205845668911934,
0.03898777812719345,
0.03805621713399887,
0.03751841187477112,
0.03403168171644211,
0.03351632133126259,
0.029856644570827484,
0.029125258326530457,
0.027775488793849945,
0.02769220992922783,
0.027553603053... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,288 | test | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 1 | 370 | 0.083583 | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | 0.083583 | [
"CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C3=NN=C(S3)N",
"C... | [
0.08358316123485565,
0.04274121671915054,
0.04104018211364746,
0.03796565905213356,
0.037589043378829956,
0.03663986176252365,
0.03084719553589821,
0.029871560633182526,
0.028398029506206512,
0.02790958806872368,
0.027439653873443604,
0.026700124144554138,
0.026568865403532982,
0.026069493... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,289 | test | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | [M+H]+ | null | null | 304.06851 | 45 | null | null | 1 | 370 | 0.076208 | CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 | 0.076208 | [
"CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3",
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C3=NN=C(S3)N"... | [
0.07620777189731598,
0.05454457551240921,
0.05353611707687378,
0.051429517567157745,
0.048739004880189896,
0.04242182895541191,
0.04142100363969803,
0.04054591432213783,
0.039643339812755585,
0.037360817193984985,
0.035125695168972015,
0.03430301696062088,
0.03331827372312546,
0.0321961976... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,290 | test | CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 63 | 370 | 0.017502 | CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3 | 0.050839 | [
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=CC(=C(C(=N1)C)C#N)SC2=NN=C(S2)NCC=C",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"C1=CN=C(N=C1)NCCCSC2=NC=NC3=C2C=CS3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C... | [
0.05083942785859108,
0.048699554055929184,
0.04772888123989105,
0.044325828552246094,
0.04261073097586632,
0.04245699197053909,
0.04052584990859032,
0.03990079089999199,
0.03960965946316719,
0.03844402730464935,
0.03803669661283493,
0.03724343329668045,
0.03444709628820419,
0.0334561951458... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,291 | test | CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 46 | 370 | 0.006033 | CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3 | 0.035639 | [
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=NC=C2)C3=NC(=S)NN3",... | [
0.035639192909002304,
0.03265545144677162,
0.03160333260893822,
0.02784566394984722,
0.026519503444433212,
0.02648482471704483,
0.02536420151591301,
0.02505248785018921,
0.023357098922133446,
0.020809955894947052,
0.02013632282614708,
0.019565524533391,
0.01947053149342537,
0.0194245427846... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,292 | test | CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 | [M+H]+ | null | null | 304.06851 | 45 | null | null | 45 | 370 | -0.00062 | CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3 | 0.025672 | [
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CC1=CC(=C(C(=N1)C)C#N)SC2=NN=C(S2)NCC=C",
"CCCC1=C(SC(=N1)C2=CC=NC=C2)C3=NC(=S)NN3",
"... | [
0.02567163109779358,
0.02446558140218258,
0.023752383887767792,
0.020964115858078003,
0.01965867541730404,
0.019249461591243744,
0.01623598486185074,
0.015935486182570457,
0.014935513958334923,
0.013516276143491268,
0.013263436034321785,
0.012560898438096046,
0.012504596263170242,
0.011421... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,293 | test | CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 | [M+H]+ | null | null | 304.06851 | 60 | null | null | 57 | 370 | 0.000531 | CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3 | 0.027619 | [
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CC1=CC=C(S1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=C(SC=C1)CNN2C(=NNC2=S)C3=CC=NC=C3",
"CC1=CC(=C(C(=N1)C)C#N)SC2=NN=C(S2)NCC=C",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CCCC1=C(SC(=N1)C2=CC=NC=C2)C3=NC(=S)NN3",
"... | [
0.02761908993124962,
0.026787500828504562,
0.02585424855351448,
0.025224952027201653,
0.023308681324124336,
0.021122852340340614,
0.020034028217196465,
0.01984119415283203,
0.018361791968345642,
0.01794811151921749,
0.016787836328148842,
0.016259588301181793,
0.016251644119620323,
0.015793... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,294 | test | CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 | [M+H]+ | null | null | 304.06851 | 20 | null | null | 27 | 370 | 0.013114 | CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3 | 0.040023 | [
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=NC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CC=CC=N3",
"CC1=NC2=C(C(=N)N1N)SC(=S)N2CC3=CC=CC=C3",
"CN1C2=C(C(=S)N(C1=S)C)NC(=N2)CC3=CN=CC=C3",
"CC(C)C1=C(SC(=N1)C2=CC=CC=N2)C3=NC(=S)NN3",
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C3=NN=C(S3)N",
"CC(C)C1=C(SC(=N1)C2=CC=NC=C2)C3=NC(... | [
0.04002261906862259,
0.038901206105947495,
0.03567694500088692,
0.03444572538137436,
0.029132500290870667,
0.02851623296737671,
0.02739764377474785,
0.02574409916996956,
0.025416163727641106,
0.024869216606020927,
0.02464071847498417,
0.02181706763803959,
0.021790863946080208,
0.0217025764... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,295 | test | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | [M-H]- | null | null | 402.96366 | 20 | null | null | 1 | 19 | 0.08397 | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | 0.08397 | [
"CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C(=CS2)C)Cl",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C=C(S2)C)Cl",
"CC(C(=O)NCC1=NNC(=S)N1C)OC2=C(C=C(C=C2)Cl)Br",
"COCCN1C=NN=C1SCC(=O)NC2=C(C=C(C=C2)Br)Cl",
"CCCNS(=O)(=O)NC1=C(C(=NC=N1)Cl)C2=CC=C(C=C2)Br",
"CCSC1=NNC(=N1)... | [
0.08397029340267181,
0.07874755561351776,
0.07449959963560104,
0.05974629148840904,
0.05814395844936371,
0.05481722578406334,
0.05332524701952934,
0.05125002562999725,
0.0509367436170578,
0.043020907789468765,
0.042842328548431396,
0.04122353717684746,
0.0385899618268013,
0.037472754716873... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,296 | test | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | [M-H]- | null | null | 402.96366 | 20 | null | null | 1 | 19 | 0.083617 | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | 0.083617 | [
"CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C(=CS2)C)Cl",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C=C(S2)C)Cl",
"CC(C(=O)NCC1=NNC(=S)N1C)OC2=C(C=C(C=C2)Cl)Br",
"CC(C)(C)OC(=O)N1CCSC2=C(N3C(=C(C=N3)Br)N=C21)Cl",
"COCCN1C=NN=C1SCC(=O)NC2=C(C=C(C=C2)Br)Cl",
"CCCNS(=O)(=O)... | [
0.08361654728651047,
0.07082149386405945,
0.06879952549934387,
0.06434644013643265,
0.05530815199017525,
0.05480113625526428,
0.053995996713638306,
0.05160076171159744,
0.04817425459623337,
0.04187808185815811,
0.039880022406578064,
0.03899233788251877,
0.03889442980289459,
0.0382655262947... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,297 | test | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | [M-H]- | null | null | 402.96366 | 60 | null | null | 1 | 19 | 0.08026 | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | 0.08026 | [
"CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C(=CS2)C)Cl",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C=C(S2)C)Cl",
"CC(C(=O)NCC1=NNC(=S)N1C)OC2=C(C=C(C=C2)Cl)Br",
"COCCN1C=NN=C1SCC(=O)NC2=C(C=C(C=C2)Br)Cl",
"CCCNS(=O)(=O)NC1=C(C(=NC=N1)Cl)C2=CC=C(C=C2)Br",
"CC(C(=O)NCC1=N... | [
0.08025985211133957,
0.0714285671710968,
0.068092942237854,
0.05711667239665985,
0.05126063525676727,
0.04869329184293747,
0.047791339457035065,
0.04583720862865448,
0.04489051550626755,
0.03601430356502533,
0.03481417894363403,
0.03415030241012573,
0.03182539343833923,
0.03149564564228058... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,298 | test | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | [M-H]- | null | null | 402.96366 | 30 | null | null | 1 | 19 | 0.078549 | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | 0.078549 | [
"CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C(=CS2)C)Cl",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C=C(S2)C)Cl",
"CC(C(=O)NCC1=NNC(=S)N1C)OC2=C(C=C(C=C2)Cl)Br",
"CCCNS(=O)(=O)NC1=C(C(=NC=N1)Cl)C2=CC=C(C=C2)Br",
"COCCN1C=NN=C1SCC(=O)NC2=C(C=C(C=C2)Br)Cl",
"CC(C)(C)OC(=O)... | [
0.07854923605918884,
0.06659463793039322,
0.06428822129964828,
0.057461850345134735,
0.050531551241874695,
0.04867824167013168,
0.04801331087946892,
0.045281801372766495,
0.041855618357658386,
0.03822959214448929,
0.036047033965587616,
0.035484977066516876,
0.032825298607349396,
0.03158079... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,299 | test | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | [M-H]- | null | null | 402.96366 | 20 | null | null | 1 | 19 | 0.080475 | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | 0.080475 | [
"CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C(=CS2)C)Cl",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C=C(S2)C)Cl",
"CC(C(=O)NCC1=NNC(=S)N1C)OC2=C(C=C(C=C2)Cl)Br",
"CC(C)(C)OC(=O)N1CCSC2=C(N3C(=C(C=N3)Br)N=C21)Cl",
"CCCNS(=O)(=O)NC1=C(C(=NC=N1)Cl)C2=CC=C(C=C2)Br",
"COCCN1C... | [
0.08047468960285187,
0.06625338643789291,
0.06488959491252899,
0.062375426292419434,
0.05353299528360367,
0.052939243614673615,
0.05071984976530075,
0.04810343310236931,
0.043673764914274216,
0.040725842118263245,
0.03850666806101799,
0.03685792163014412,
0.03581659123301506,
0.03578251972... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,300 | test | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | [M-H]- | null | null | 402.96366 | 60 | null | null | 1 | 19 | 0.080699 | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | 0.080699 | [
"CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C(=CS2)C)Cl",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C=C(S2)C)Cl",
"CC(C(=O)NCC1=NNC(=S)N1C)OC2=C(C=C(C=C2)Cl)Br",
"COCCN1C=NN=C1SCC(=O)NC2=C(C=C(C=C2)Br)Cl",
"CCCNS(=O)(=O)NC1=C(C(=NC=N1)Cl)C2=CC=C(C=C2)Br",
"CC(C(=O)NCC1=N... | [
0.08069856464862823,
0.07194215804338455,
0.0685541033744812,
0.05753368139266968,
0.05186600238084793,
0.04916484281420708,
0.04823008552193642,
0.0462912917137146,
0.045475512742996216,
0.036533549427986145,
0.035397812724113464,
0.03468332812190056,
0.03225291147828102,
0.03207747638225... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,301 | test | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | [M-H]- | null | null | 402.96366 | 30 | null | null | 1 | 19 | 0.07865 | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | 0.07865 | [
"CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C(=CS2)C)Cl",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C=C(S2)C)Cl",
"CC(C(=O)NCC1=NNC(=S)N1C)OC2=C(C=C(C=C2)Cl)Br",
"CCCNS(=O)(=O)NC1=C(C(=NC=N1)Cl)C2=CC=C(C=C2)Br",
"COCCN1C=NN=C1SCC(=O)NC2=C(C=C(C=C2)Br)Cl",
"CC(C)(C)OC(=O)... | [
0.07865049690008163,
0.06671339273452759,
0.06440054625272751,
0.057537566870450974,
0.05061778426170349,
0.048819176852703094,
0.0481131486594677,
0.04536787047982216,
0.042023517191410065,
0.03832484036684036,
0.036147236824035645,
0.03560228645801544,
0.03292908892035484,
0.031623911112... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,302 | test | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | [M-H]- | null | null | 402.96366 | 20 | null | null | 1 | 19 | 0.080643 | CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 | 0.080643 | [
"CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C(=CS2)C)Cl",
"CCN1C(=C(C(=N1)C)Br)C(=O)NNC(=O)C2=C(C=C(S2)C)Cl",
"CC(C(=O)NCC1=NNC(=S)N1C)OC2=C(C=C(C=C2)Cl)Br",
"CC(C)(C)OC(=O)N1CCSC2=C(N3C(=C(C=N3)Br)N=C21)Cl",
"CCCNS(=O)(=O)NC1=C(C(=NC=N1)Cl)C2=CC=C(C=C2)Br",
"COCCN1C... | [
0.08064290136098862,
0.06638846546411514,
0.0650274008512497,
0.06251939386129379,
0.05370581895112991,
0.05305774509906769,
0.05092795938253403,
0.04824259132146835,
0.0439114011824131,
0.04085990786552429,
0.03864585980772972,
0.03701130673289299,
0.03599515184760094,
0.03586691617965698... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,303 | test | Brc1cnc(N2CCC(c3ccsc3)CC2)nc1 | [M+H]+ | null | null | 324.01646 | 20 | null | null | 739 | 768 | -0.015077 | CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br | 0.075977 | [
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br",
"C1=CC=C(C=C1)CN=C(N)NCC2=CC=C(S2)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=CC=N2)Br",
"CC(C)C1=C(C(=S)N=C(N1)CC2=CC=NC=C2)Br",
"CC(C)CC1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br",
"CC(C)C1=C(C(=S)N=C(N1)CC2=CC=CC=N2)Br",
"CC(C)CC1=C(C(=S)N=C(N1)C2=CC=CC=N2)Br",
"CN(CCC#C)C(=... | [
0.07597660273313522,
0.07469630241394043,
0.0701950341463089,
0.06951189786195755,
0.06691503524780273,
0.06682051718235016,
0.06353387981653214,
0.06323440372943878,
0.06179453432559967,
0.06093175336718559,
0.0605393722653389,
0.05830942839384079,
0.05817423760890961,
0.0579320527613163,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,304 | test | Brc1cnc(N2CCC(c3ccsc3)CC2)nc1 | [M+H]+ | null | null | 324.01646 | 20 | null | null | 749 | 768 | -0.019742 | CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br | 0.076348 | [
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=CC=N2)Br",
"CC(C)C1=C(C(=S)N=C(N1)CC2=CC=NC=C2)Br",
"CC(C)C1=C(C(=S)N=C(N1)CC2=CC=CC=N2)Br",
"C1=CC=C(C=C1)CN=C(N)NCC2=CC=C(S2)Br",
"CC(C)CC1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br",
"CC(C)CC1=C(C(=S)N=C(N1)C2=CC=CC=N2)Br",
"CCCC1=C(C(=S... | [
0.07634848356246948,
0.07274533063173294,
0.06740494072437286,
0.0671924352645874,
0.06644555926322937,
0.06632638722658157,
0.06482744216918945,
0.05877227708697319,
0.05734772980213165,
0.05720101296901703,
0.05710773915052414,
0.05622117221355438,
0.055350374430418015,
0.055330879986286... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,305 | test | Brc1cnc(N2CCC(c3ccsc3)CC2)nc1 | [M+H]+ | null | null | 324.01646 | 45 | null | null | 684 | 768 | -0.011533 | CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br | 0.07136 | [
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br",
"C1=CC=C(C=C1)CN=C(N)NCC2=CC=C(S2)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=CC=N2)Br",
"CC(C)C1=C(C(=S)N=C(N1)CC2=CC=NC=C2)Br",
"CC(C)CC1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br",
"CC(C)C1=C(C(=S)N=C(N1)CC2=CC=CC=N2)Br",
"CC(C)CC1=C(C(=S)N=C(N1)C2=CC=CC=N2)Br",
"CCCC1=C(C(=S... | [
0.07135985791683197,
0.07046572864055634,
0.06536810100078583,
0.06479397416114807,
0.06335768848657608,
0.06190711632370949,
0.05998051166534424,
0.058441177010536194,
0.05726508051156998,
0.05673080310225487,
0.05563332885503769,
0.05444919690489769,
0.053697071969509125,
0.0534890182316... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,306 | test | Brc1cnc(N2CCC(c3ccsc3)CC2)nc1 | [M+H]+ | null | null | 324.01646 | 60 | null | null | 653 | 768 | -0.008867 | C1=CC=C(C=C1)CN=C(N)NCC2=CC=C(S2)Br | 0.074824 | [
"C1=CC=C(C=C1)CN=C(N)NCC2=CC=C(S2)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br",
"CC(C)C1=C(C(=S)N=C(N1)CC2=CC=NC=C2)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=CC=N2)Br",
"CN(CCC#C)C(=N)C1=C(C=CC(=C1)Br)NC=S",
"CC(C)CC1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br",
"CC(C)C1=C(C(=S)N=C(N1)CC2=CC=CC=N2)Br",
"CC1=C(N(C(=C1C... | [
0.07482397556304932,
0.07027815282344818,
0.06501442193984985,
0.06324698776006699,
0.0630636215209961,
0.06279216706752777,
0.06095970794558525,
0.060451991856098175,
0.06026282161474228,
0.05855633318424225,
0.05795944854617119,
0.05670167878270149,
0.05508573725819588,
0.054071895778179... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,307 | test | Brc1cnc(N2CCC(c3ccsc3)CC2)nc1 | [M+H]+ | null | null | 324.01646 | 20 | null | null | 739 | 768 | -0.017737 | CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br | 0.076266 | [
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CC=CC=N2)Br",
"CC(C)C1=C(C(=S)N=C(N1)CC2=CC=CC=N2)Br",
"CC(C)CC1=C(C(=S)N=C(N1)C2=CC=NC=C2)Br",
"CC(C)CC1=C(C(=S)N=C(N1)C2=CC=CC=N2)Br",
"CC(C)C1=C(C(=S)N=C(N1)CC2=CC=NC=C2)Br",
"C1CC1C(C2CC2)N3C4=C(C=C(C=N4)Br)NC3=S",
"CC(C)CC1=C... | [
0.07626553624868393,
0.07437999546527863,
0.068061962723732,
0.0665968507528305,
0.06633295863866806,
0.06619369983673096,
0.06134767830371857,
0.058844372630119324,
0.0586664080619812,
0.058446209877729416,
0.05795840919017792,
0.057711221277713776,
0.05723050236701965,
0.0564964115619659... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,308 | test | O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2 | [M+H]+ | null | null | 368.03528 | 20 | null | null | 63 | 111 | 0.03767 | CN1C(=O)C(=CNC1=O)C(=O)N2CCC(C2)N3C=C(C=N3)Br | 0.111518 | [
"CN1C(=O)C(=CNC1=O)C(=O)N2CCC(C2)N3C=C(C=N3)Br",
"C1CC(CN(C1)C(=O)C2=CNC(=O)C(=C2)Br)C3=NNC(=O)N3",
"CN1C(=O)C(=C(NC1=O)N)NCC(=O)NC2=CC=C(C=C2)Br",
"COC1=C(C=CN=C1)CNC(=O)CN2C(=O)C(=C(C=N2)N)Br",
"CN1C=NC2=C(C1=O)C(=NC=C2Br)NC3CCN(C3)C(=O)O",
"C1CC(CN(C1)C(=O)C2=CNC(=O)N2)OC3=NC=C(C=N3)Br",
"C1CC(CN(C1)... | [
0.11151827126741409,
0.09643889218568802,
0.09235715866088867,
0.09033435583114624,
0.08459246903657913,
0.08091408759355545,
0.08018969744443893,
0.0797852948307991,
0.07687089592218399,
0.07595937699079514,
0.07568424940109253,
0.07414481043815613,
0.07400357723236084,
0.0733164995908737... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,309 | test | O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2 | [M+H]+ | null | null | 368.03528 | 20 | null | null | 55 | 111 | 0.035233 | CN1C(=O)C(=CNC1=O)C(=O)N2CCC(C2)N3C=C(C=N3)Br | 0.11297 | [
"CN1C(=O)C(=CNC1=O)C(=O)N2CCC(C2)N3C=C(C=N3)Br",
"C1CC(CN(C1)C(=O)C2=CNC(=O)C(=C2)Br)C3=NNC(=O)N3",
"CN1C(=O)C(=C(NC1=O)N)NCC(=O)NC2=CC=C(C=C2)Br",
"COC1=C(C=CN=C1)CNC(=O)CN2C(=O)C(=C(C=N2)N)Br",
"CN1C=NC2=C(C1=O)C(=NC=C2Br)NC3CCN(C3)C(=O)O",
"C1CC(CN(C1)C(=O)C2C=NC(=O)N2)OC3=NC=C(C=N3)Br",
"C1CC(CN(C1)... | [
0.11297045648097992,
0.09661750495433807,
0.08834338188171387,
0.08450958132743835,
0.0835721343755722,
0.08062945306301117,
0.08047429472208023,
0.07484520226716995,
0.073993019759655,
0.0736590102314949,
0.07215443253517151,
0.07175125181674957,
0.06922240555286407,
0.06760347634553909,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,310 | test | O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2 | [M+H]+ | null | null | 368.03528 | 60 | null | null | 50 | 111 | 0.033996 | CN1C(=O)C(=CNC1=O)C(=O)N2CCC(C2)N3C=C(C=N3)Br | 0.109702 | [
"CN1C(=O)C(=CNC1=O)C(=O)N2CCC(C2)N3C=C(C=N3)Br",
"C1CC(CN(C1)C(=O)C2=CNC(=O)C(=C2)Br)C3=NNC(=O)N3",
"CN1C(=O)C(=C(NC1=O)N)NCC(=O)NC2=CC=C(C=C2)Br",
"COC1=C(C=CN=C1)CNC(=O)CN2C(=O)C(=C(C=N2)N)Br",
"CN1C=NC2=C(C1=O)C(=NC=C2Br)NC3CCN(C3)C(=O)O",
"C1CC(CN(C1)C(=O)C2=CNC(=O)N2)OC3=NC=C(C=N3)Br",
"C1CC(CN(C1)... | [
0.10970228165388107,
0.09282859414815903,
0.08590652793645859,
0.08136360347270966,
0.07719127088785172,
0.07286443561315536,
0.0719485953450203,
0.07055900990962982,
0.0665254145860672,
0.06651818007230759,
0.06492293626070023,
0.06419220566749573,
0.06397934257984161,
0.06300945580005646... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,311 | test | O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2 | [M+H]+ | null | null | 368.03528 | 20 | null | null | 27 | 111 | 0.02505 | CN1C(=O)C(=CNC1=O)C(=O)N2CCC(C2)N3C=C(C=N3)Br | 0.097093 | [
"CN1C(=O)C(=CNC1=O)C(=O)N2CCC(C2)N3C=C(C=N3)Br",
"C1CC(CN(C1)C(=O)C2=CNC(=O)C(=C2)Br)C3=NNC(=O)N3",
"CN1C(=O)C(=C(NC1=O)N)NCC(=O)NC2=CC=C(C=C2)Br",
"COC1=C(C=CN=C1)CNC(=O)CN2C(=O)C(=C(C=N2)N)Br",
"CN1C=NC2=C(C1=O)C(=NC=C2Br)NC3CCN(C3)C(=O)O",
"CC1=NC(=NN1)C2CN(CC2C(=O)N)C(=O)C3=CC=C(O3)Br",
"C1CC(CN(C1)... | [
0.09709270298480988,
0.07956422865390778,
0.07371837645769119,
0.06333664804697037,
0.06214723363518715,
0.05813463777303696,
0.05556352809071541,
0.0555296316742897,
0.055271849036216736,
0.05462009459733963,
0.05100350081920624,
0.048361945897340775,
0.04612794518470764,
0.04270597547292... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,312 | test | O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2 | [M+H]+ | null | null | 368.03528 | 45 | null | null | 43 | 111 | 0.046663 | CN1C(=O)C(=CNC1=O)C(=O)N2CCC(C2)N3C=C(C=N3)Br | 0.108612 | [
"CN1C(=O)C(=CNC1=O)C(=O)N2CCC(C2)N3C=C(C=N3)Br",
"C1CC(CN(C1)C(=O)C2=CNC(=O)C(=C2)Br)C3=NNC(=O)N3",
"CN1C(=O)C(=C(NC1=O)N)NCC(=O)NC2=CC=C(C=C2)Br",
"COC1=C(C=CN=C1)CNC(=O)CN2C(=O)C(=C(C=N2)N)Br",
"CN1C=NC2=C(C1=O)C(=NC=C2Br)NC3CCN(C3)C(=O)O",
"CC1=NC(=NO1)C2COCCN2C(=O)NC3=C(C=NC=C3)Br",
"CC1=CC2=C(C(=C1... | [
0.10861197859048843,
0.09327217191457748,
0.09207583963871002,
0.08794650435447693,
0.08514303714036942,
0.07717373967170715,
0.07552696764469147,
0.07490293681621552,
0.07342459261417389,
0.07314084470272064,
0.0722007229924202,
0.07154805958271027,
0.07053335011005402,
0.0701686143875122... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,313 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M-H]- | null | null | 364.0095 | 20 | null | null | 3 | 6 | 0.059734 | CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC | 0.079658 | [
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC",
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1",
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N"
] | [
0.07965826988220215,
0.07397379726171494,
0.059734027832746506,
0.056669142097234726,
0.040769077837467194,
0.03840341046452522
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,314 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M-H]- | null | null | 364.0095 | 20 | null | null | 2 | 6 | 0.065704 | CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C | 0.068533 | [
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1",
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC",
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N"
] | [
0.06853286176919937,
0.06570441275835037,
0.06547519564628601,
0.04421461373567581,
0.03405172377824783,
0.026438741013407707
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,315 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M-H]- | null | null | 364.0095 | 60 | null | null | 4 | 6 | 0.038803 | CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C | 0.055436 | [
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N",
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1",
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C"
] | [
0.05543622374534607,
0.04507074132561684,
0.04370156675577164,
0.038802970200777054,
0.03431631252169609,
0.029657460749149323
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,316 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M-H]- | null | null | 364.0095 | 30 | null | null | 1 | 6 | 0.06353 | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | 0.06353 | [
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1",
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC",
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N"
] | [
0.0635300725698471,
0.0629856064915657,
0.057209908962249756,
0.04432534798979759,
0.029855556786060333,
0.017773810774087906
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,317 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M-H]- | null | null | 364.0095 | 20 | null | null | 3 | 6 | 0.069667 | CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC | 0.076834 | [
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC",
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1",
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N"
] | [
0.07683421671390533,
0.07058414071798325,
0.06966740638017654,
0.03609289601445198,
0.03513369709253311,
0.023895427584648132
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,318 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M-H]- | null | null | 364.0095 | 60 | null | null | 4 | 6 | 0.038805 | CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C | 0.055434 | [
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N",
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1",
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C"
] | [
0.0554344542324543,
0.04506386071443558,
0.04369447007775307,
0.03880544751882553,
0.03431831672787666,
0.029652856290340424
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,319 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M-H]- | null | null | 364.0095 | 30 | null | null | 1 | 6 | 0.063447 | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | 0.063447 | [
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1",
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC",
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N"
] | [
0.06344731897115707,
0.06237826496362686,
0.05690763518214226,
0.04411708936095238,
0.02922719158232212,
0.01668245531618595
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,320 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M-H]- | null | null | 364.0095 | 20 | null | null | 3 | 6 | 0.069667 | CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC | 0.076834 | [
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC",
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1",
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N"
] | [
0.0768342912197113,
0.07058446854352951,
0.06966747343540192,
0.036092840135097504,
0.035133954137563705,
0.0238962322473526
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,321 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M+H]+ | null | null | 366.02406 | 20 | null | null | 6 | 6 | -0.012168 | C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl | 0.070316 | [
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N",
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C",
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC",
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1"
] | [
0.07031586021184921,
0.00350490165874362,
0.0001509096473455429,
-0.004113282077014446,
-0.005470499396324158,
-0.012167952954769135
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,322 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M+H]+ | null | null | 366.02406 | 20 | null | null | 4 | 6 | -0.009526 | C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl | 0.051185 | [
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N",
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C",
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC"
] | [
0.05118469521403313,
-0.006732219830155373,
-0.00948646105825901,
-0.00952580664306879,
-0.01179585698992014,
-0.03512292355298996
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,323 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M+H]+ | null | null | 366.02406 | 60 | null | null | 6 | 6 | -0.048578 | C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl | 0.031837 | [
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C",
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC",
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1"
] | [
0.03183699771761894,
0.02077595517039299,
-0.011865148320794106,
-0.026003047823905945,
-0.03643248230218887,
-0.04857772961258888
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,324 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M+H]+ | null | null | 366.02406 | 30 | null | null | 2 | 6 | 0.013505 | C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl | 0.019573 | [
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1",
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N",
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC"
] | [
0.019572723656892776,
0.013504648581147194,
-0.013891132548451424,
-0.022220607846975327,
-0.038396239280700684,
-0.05803488940000534
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,325 | test | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | [M+H]+ | null | null | 366.02406 | 20 | null | null | 1 | 6 | 0.050003 | Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1 | 0.050003 | [
"Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1",
"C1C2=CC(=C3C(=CNC3=C2NS(=O)(=O)N1CCCCF)Cl)Cl",
"CC1=NN(C(=C1S(=O)(=O)N(C)CC2=C(C=CC=C2Cl)F)Cl)C",
"CC1=NN(C(=C1C(=O)NCC(C2=C(C=C(S2)Cl)Cl)OC)F)C",
"CC(C=S)C1N(C(=O)N(N1C(Cl)Cl)F)C2=CC=C(C=C2)OC",
"C1=CC(=CC=C1C(C(CF)NC(=O)C(Cl)Cl)O)C(=N)SC=N"
] | [
0.050003185868263245,
0.018800601363182068,
0.012088490650057793,
-0.010997389443218708,
-0.014941716566681862,
-0.047411032021045685
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,326 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M-H]- | null | null | 326.03716 | 20 | null | null | 1 | 1,354 | 0.097957 | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | 0.097957 | [
"Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2",
"CN1C(=O)C=CN(C1=O)CC(=O)NCCC2=CC=C(S2)Cl",
"CC1(C(=O)NCCN1S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl)C",
"CSC1=CC(=C(C=C1)Cl)C(=O)NCCN2C(=O)CNC2=O",
"CNC(=O)C1CCCN1S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1=CC(=CC=C1OCCCCSC2=NNC(=O)NC2=O)Cl",
"C1CCN(C1)C(=O)CNS(=O)(=O)C2=CC(=C(... | [
0.09795743972063065,
0.09143528342247009,
0.08892017602920532,
0.0868440791964531,
0.08665813505649567,
0.08650925755500793,
0.08642391860485077,
0.08620890974998474,
0.0861525684595108,
0.08536159992218018,
0.0844365730881691,
0.08395181596279144,
0.08378899842500687,
0.08299504220485687,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,327 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M-H]- | null | null | 326.03716 | 20 | null | null | 64 | 1,354 | 0.072431 | C1CN(CCC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl | 0.104228 | [
"C1CN(CCC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"CN1C(=O)C=CN(C1=O)CC(=O)NCCC2=CC=C(S2)Cl",
"C1CC1N2CC(=O)N(C2=O)CC(=O)NCC3=CC=C(S3)Cl",
"CN1C(=O)C=CN(C1=O)CC(=O)N(C)CC2=CC=C(S2)Cl",
"C1CC1C(=O)NNC(=S)NC(=O)COC2=CC=CC=C2Cl",
"CNC(=O)CN(C)S(=O)(=O)C1=C2C=CC=NC2=C(C=C1)Cl",
"CC1(C(=O)NCCN1S(=O)(=O)C2=C(C=C(C... | [
0.10422766208648682,
0.09951837360858917,
0.0964219868183136,
0.09640337526798248,
0.0960819199681282,
0.09575016051530838,
0.09530317783355713,
0.09420406073331833,
0.09200945496559143,
0.0919693261384964,
0.09106869250535965,
0.0896655023097992,
0.08884091675281525,
0.08842308819293976,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,328 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M-H]- | null | null | 326.03716 | 60 | null | null | 3 | 1,354 | 0.083288 | C1=CC(=CC=C1OCCCCSC2=NNC(=O)NC2=O)Cl | 0.08952 | [
"C1=CC(=CC=C1OCCCCSC2=NNC(=O)NC2=O)Cl",
"C1COC2=CC=CC=C2CN1S(=O)(=O)C3=C(C=NN3)CCl",
"Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2",
"CN1CC(CCC1=O)NS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1CN(C(=S)N1COC(=O)CCl)C(=O)NC2=CC=CC=C2",
"CN1CCCN(CC1=O)S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1CN(C2=CC=CC=C2OC1)S(=O)(=O)C3=C(C... | [
0.08952026069164276,
0.08631335198879242,
0.0832882821559906,
0.07784661650657654,
0.07737433165311813,
0.07636091113090515,
0.07509244978427887,
0.07457870244979858,
0.07384710758924484,
0.07232533395290375,
0.07196015864610672,
0.07110340148210526,
0.07082263380289078,
0.0706758648157119... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,329 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M-H]- | null | null | 326.03716 | 30 | null | null | 26 | 1,354 | 0.081289 | CN1C(=O)C=CN(C1=O)CC(=O)NCCC2=CC=C(S2)Cl | 0.106132 | [
"CN1C(=O)C=CN(C1=O)CC(=O)NCCC2=CC=C(S2)Cl",
"CC1=C(C(=O)NC(=O)N1)CCC(=O)NCC2=CC=C(S2)Cl",
"C1CN(CCC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"COC(=O)CN1C(=O)C(=C(C=N1)NCCC2=CC=CS2)Cl",
"CN1C(=O)C=CN(C1=O)CC(=O)N(C)CC2=CC=C(S2)Cl",
"C1CC1C(=O)NNC(=S)NC(=O)COC2=CC=CC=C2Cl",
"C1C(=O)N(C(=O)S1)CCNC(=O)NCC2=CC=CC=... | [
0.10613207519054413,
0.10275165736675262,
0.10194391757249832,
0.10106029361486435,
0.09916578233242035,
0.09789660573005676,
0.09653414040803909,
0.09399428963661194,
0.09317266941070557,
0.09292510896921158,
0.09247793257236481,
0.09015659242868423,
0.08940008282661438,
0.088628813624382... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,330 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M-H]- | null | null | 326.03716 | 20 | null | null | 59 | 1,354 | 0.060615 | C1CN(CCC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl | 0.09437 | [
"C1CN(CCC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"C1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)C3=CC=C(S3)Cl",
"C1CC1C(=O)NNC(=S)NC(=O)COC2=CC=CC=C2Cl",
"C1CC1N2CC(=O)N(C2=O)CC(=O)NCC3=CC=C(S3)Cl",
"CN1C(=O)C=CN(C1=O)CC(=O)NCCC2=CC=C(S2)Cl",
"C1CC1C(=O)NNC(=S)NC(=O)COC2=CC=C(C=C2)Cl",
"CC1(C(=O)NCCN1S(=O)(=O)C2=C(C=C(C=... | [
0.0943700522184372,
0.08786839991807938,
0.08737868815660477,
0.0863860696554184,
0.0862673968076706,
0.08529029041528702,
0.08404596149921417,
0.08378379046916962,
0.0818718820810318,
0.08108313381671906,
0.08093614131212234,
0.08077315986156464,
0.08038568496704102,
0.07635676860809326,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,331 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M-H]- | null | null | 326.03716 | 60 | null | null | 3 | 1,354 | 0.082812 | C1=CC(=CC=C1OCCCCSC2=NNC(=O)NC2=O)Cl | 0.089001 | [
"C1=CC(=CC=C1OCCCCSC2=NNC(=O)NC2=O)Cl",
"C1COC2=CC=CC=C2CN1S(=O)(=O)C3=C(C=NN3)CCl",
"Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2",
"CN1CC(CCC1=O)NS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1CN(C(=S)N1COC(=O)CCl)C(=O)NC2=CC=CC=C2",
"CN1CCCN(CC1=O)S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1CN(C2=CC=CC=C2OC1)S(=O)(=O)C3=C(C... | [
0.08900123834609985,
0.08570358902215958,
0.0828123390674591,
0.07724762707948685,
0.07690726965665817,
0.07569172233343124,
0.07442755997180939,
0.07408203184604645,
0.073215052485466,
0.07174302637577057,
0.07123646140098572,
0.0703955888748169,
0.0701124370098114,
0.06989281624555588,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,332 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M-H]- | null | null | 326.03716 | 30 | null | null | 26 | 1,354 | 0.081254 | CN1C(=O)C=CN(C1=O)CC(=O)NCCC2=CC=C(S2)Cl | 0.10607 | [
"CN1C(=O)C=CN(C1=O)CC(=O)NCCC2=CC=C(S2)Cl",
"CC1=C(C(=O)NC(=O)N1)CCC(=O)NCC2=CC=C(S2)Cl",
"C1CN(CCC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"COC(=O)CN1C(=O)C(=C(C=N1)NCCC2=CC=CS2)Cl",
"CN1C(=O)C=CN(C1=O)CC(=O)N(C)CC2=CC=C(S2)Cl",
"C1CC1C(=O)NNC(=S)NC(=O)COC2=CC=CC=C2Cl",
"C1C(=O)N(C(=O)S1)CCNC(=O)NCC2=CC=CC=... | [
0.10606972128152847,
0.10267974436283112,
0.10184772312641144,
0.10096783936023712,
0.09909050166606903,
0.0978248119354248,
0.09646924585103989,
0.09389090538024902,
0.0930909663438797,
0.09285137057304382,
0.09239127486944199,
0.09004966914653778,
0.08931615948677063,
0.08852681517601013... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,333 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M-H]- | null | null | 326.03716 | 20 | null | null | 59 | 1,354 | 0.060601 | C1CN(CCC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl | 0.094266 | [
"C1CN(CCC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"C1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)C3=CC=C(S3)Cl",
"C1CC1C(=O)NNC(=S)NC(=O)COC2=CC=CC=C2Cl",
"C1CC1N2CC(=O)N(C2=O)CC(=O)NCC3=CC=C(S3)Cl",
"CN1C(=O)C=CN(C1=O)CC(=O)NCCC2=CC=C(S2)Cl",
"C1CC1C(=O)NNC(=S)NC(=O)COC2=CC=C(C=C2)Cl",
"CC1(C(=O)NCCN1S(=O)(=O)C2=C(C=C(C=... | [
0.09426604211330414,
0.08776868134737015,
0.08732244372367859,
0.08630208671092987,
0.08624354004859924,
0.08520807325839996,
0.08399730175733566,
0.0837295651435852,
0.0818396732211113,
0.08100330084562302,
0.08088398724794388,
0.08073601126670837,
0.08032917976379395,
0.07629432529211044... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,334 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M+H]+ | null | null | 328.05172 | 20 | null | null | 41 | 1,354 | 0.108822 | CC1(C(=O)NCCN1S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl)C | 0.129704 | [
"CC1(C(=O)NCCN1S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl)C",
"COCCNC(=O)C1=CC(=C(C=C1)Cl)N=C2NC(=O)CS2",
"CC1(C(=O)NCCN1S(=O)(=O)C2=C(C=C(C=C2)C#N)Cl)C",
"CC1(C(=O)NCCN1S(=O)(=O)C2=C(C=CC(=C2)Cl)C#N)C",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"CNC(=O)CN(C)S(=O)(=O)C1=C2C=CC=NC2=C(C=C1)Cl",
"C1CCN(C1)C(=O)C... | [
0.12970365583896637,
0.12839952111244202,
0.12708035111427307,
0.12326318025588989,
0.12270092964172363,
0.12225668132305145,
0.12176203727722168,
0.12165142595767975,
0.121022067964077,
0.12052647769451141,
0.12040539085865021,
0.12025482952594757,
0.11917919665575027,
0.11820660531520844... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,335 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M+H]+ | null | null | 328.05172 | 20 | null | null | 59 | 1,354 | 0.103332 | CC1(C(=O)NCCN1S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl)C | 0.126451 | [
"CC1(C(=O)NCCN1S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl)C",
"CC1(C(=O)NCCN1S(=O)(=O)C2=C(C=C(C=C2)C#N)Cl)C",
"COCCNC(=O)C1=CC(=C(C=C1)Cl)N=C2NC(=O)CS2",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"CC1(C(=O)NCCN1S(=O)(=O)C2=C(C=CC(=C2)Cl)C#N)C",
"C1CCN(C1)C(=O)CNS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"CNC(=O)C1CCCN1... | [
0.1264510154724121,
0.12554210424423218,
0.12357600033283234,
0.12125629186630249,
0.12098626792430878,
0.12018527090549469,
0.11865921318531036,
0.11794331669807434,
0.1174311488866806,
0.11708787083625793,
0.11605782806873322,
0.11574513465166092,
0.1151847243309021,
0.11485381424427032,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,336 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M+H]+ | null | null | 328.05172 | 60 | null | null | 14 | 1,354 | 0.098544 | CN1CC(CCC1=O)NS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl | 0.110079 | [
"CN1CC(CCC1=O)NS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"CN1CCCN(CC1=O)S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1COC2=CC=CC=C2CN1S(=O)(=O)C3=C(C=NN3)CCl",
"CC1(C(=O)NCCN1S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl)C",
"COCCN1C(=CC(=O)NC1=S)C2=C(N=CC(=C2)Cl)OC",
"C1CS(=O)(=O)CC(N1)CC(=O)NC2=CC(=C(C=C2)C#N)Cl",
"C1CC1C(=O)NCCNS(=O)(=O... | [
0.11007945984601974,
0.10664058476686478,
0.10470665991306305,
0.10461374372243881,
0.1034967303276062,
0.10172741860151291,
0.10102718323469162,
0.10063432157039642,
0.10020115226507187,
0.09967502951622009,
0.09924967586994171,
0.09881699085235596,
0.09854590892791748,
0.0985440984368324... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,337 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M+H]+ | null | null | 328.05172 | 30 | null | null | 30 | 1,354 | 0.102972 | CC1(C(=O)NCCN1S(=O)(=O)C2=C(C=C(C=C2)C#N)Cl)C | 0.117854 | [
"CC1(C(=O)NCCN1S(=O)(=O)C2=C(C=C(C=C2)C#N)Cl)C",
"COCCNC(=O)C1=CC(=C(C=C1)Cl)N=C2NC(=O)CS2",
"CC1(C(=O)NCCN1S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl)C",
"CNC(=O)CN(C)S(=O)(=O)C1=C2C=CC=NC2=C(C=C1)Cl",
"CC1(C(=O)NCCN1S(=O)(=O)C2=C(C=CC(=C2)Cl)C#N)C",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1CCN(C1)C(=O)C... | [
0.11785417795181274,
0.11619541049003601,
0.11332687735557556,
0.11160007864236832,
0.11127425730228424,
0.11021002382040024,
0.10905900597572327,
0.10866487771272659,
0.10860726237297058,
0.10823610424995422,
0.1082075908780098,
0.10724946111440659,
0.10703739523887634,
0.1069062799215316... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,338 | test | Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2 | [M+H]+ | null | null | 328.05172 | 20 | null | null | 71 | 1,354 | 0.075074 | CC1(C(=O)NCCN1S(=O)(=O)C2=C(C=C(C=C2)C#N)Cl)C | 0.105345 | [
"CC1(C(=O)NCCN1S(=O)(=O)C2=C(C=C(C=C2)C#N)Cl)C",
"C1CN(CCC1N2C(=O)CNC2=O)C(=O)C3=CC=C(S3)Cl",
"C1CC1C(=O)NNC(=S)NC(=O)COC2=CC=CC=C2Cl",
"C1CC1N2CC(=O)N(C2=O)CC(=O)NCC3=CC=C(S3)Cl",
"COCCNC(=O)C1=CC(=C(C=C1)Cl)N=C2NC(=O)CS2",
"CNC(=O)CN(C)S(=O)(=O)C1=C2C=CC=NC2=C(C=C1)Cl",
"C1CCN(C1)C(=O)CNS(=O)(=O)C2=C(... | [
0.1053452268242836,
0.10481218993663788,
0.09907902777194977,
0.09822149574756622,
0.0977732241153717,
0.09692850708961487,
0.0962827056646347,
0.09608142077922821,
0.09555289149284363,
0.09503540396690369,
0.09445391595363617,
0.0943625196814537,
0.09296104311943054,
0.09101825952529907,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,339 | test | Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12 | [M+H]+ | null | null | 304.1072 | 20 | null | null | 136 | 146 | 0.107887 | CN1CCN(CC1)C2=NC3=C(N=CC(=C3)Cl)N4C2=NN=C4 | 0.158277 | [
"CN1CCN(CC1)C2=NC3=C(N=CC(=C3)Cl)N4C2=NN=C4",
"C1CC2CC1C3C2C3NC4=NC(=NC(=N4)Cl)N5C=NC=N5",
"CC1=NN2C3=C(N=CC(=C3)Cl)N=C(C2=N1)N4CCN(C4)C",
"CNC1CCN(C1)C2=NC3=C(N=CC(=C3)Cl)N4C2=NN=C4",
"CN1CCN2C(=CC(=N2)NC3=CC(=NN4C3=NC=C4)Cl)C1",
"CC1=NN2C(=N1)C3=C(N=CC(=C3)Cl)N=C2N4CCNCC4",
"CC1=NN2C(=N1)C3=C(N=CC(=C3... | [
0.1582770049571991,
0.15697422623634338,
0.15576891601085663,
0.15534384548664093,
0.1538892388343811,
0.15270155668258667,
0.15252037346363068,
0.15179547667503357,
0.15082812309265137,
0.1507296860218048,
0.15000054240226746,
0.14947248995304108,
0.14829443395137787,
0.14824925363063812,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,340 | test | Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12 | [M+H]+ | null | null | 304.1072 | 20 | null | null | 133 | 146 | 0.103784 | C1CC2CC1C3C2C3NC4=NC(=NC(=N4)Cl)N5C=NC=N5 | 0.148495 | [
"C1CC2CC1C3C2C3NC4=NC(=NC(=N4)Cl)N5C=NC=N5",
"CN1CCN(CC1)C2=NC3=C(N=CC(=C3)Cl)N4C2=NN=C4",
"CNC1CCN(C1)C2=NC3=C(N=CC(=C3)Cl)N4C2=NN=C4",
"CN1CCN2C(=CC(=N2)NC3=CC(=NN4C3=NC=C4)Cl)C1",
"CC(C1=CN(N=C1)C)NC2=C(C=CC(=C2)N3C=NN=N3)Cl",
"CC1=CC(=NN1C2=NC(=NC(=N2)Cl)N3C(=CC(=N3)C)C)C",
"CC1=C(C=CC(=C1)Cl)N2C(=N... | [
0.14849531650543213,
0.1459723562002182,
0.14442092180252075,
0.14385640621185303,
0.14382170140743256,
0.14332927763462067,
0.1432865560054779,
0.1425781100988388,
0.14220203459262848,
0.14141497015953064,
0.14107570052146912,
0.13972432911396027,
0.13971391320228577,
0.13934940099716187,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,341 | test | Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12 | [M+H]+ | null | null | 304.1072 | 45 | null | null | 129 | 146 | 0.092285 | CN1CCN2C(=CC(=N2)NC3=CC(=NN4C3=NC=C4)Cl)C1 | 0.135728 | [
"CN1CCN2C(=CC(=N2)NC3=CC(=NN4C3=NC=C4)Cl)C1",
"CC1=C(C=CC(=C1)Cl)N2C(=NC(=N2)C)CCN3C=NN=N3",
"CC1=CC(=NN1C2=NC(=NC(=N2)Cl)N3C(=CC(=N3)C)C)C",
"CC(C1=CN(N=C1)C)NC2=C(C=CC(=C2)N3C=NN=N3)Cl",
"CC(C1=NC=CN1C)NC2=C(C=CC(=C2)N3C=NN=N3)Cl",
"CC(C)NC1=NC(=NC(=N1)NC2=CN3C(=CC=N3)C=C2)Cl",
"CN1CCN2C(=CC(=N2)NC3=C... | [
0.13572849333286285,
0.1345224678516388,
0.13404008746147156,
0.13075479865074158,
0.13018211722373962,
0.1301330327987671,
0.12867450714111328,
0.12853412330150604,
0.1283404678106308,
0.12736660242080688,
0.12611915171146393,
0.12605440616607666,
0.12599599361419678,
0.12597085535526276,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,342 | test | Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12 | [M+H]+ | null | null | 304.1072 | 60 | null | null | 87 | 146 | 0.076455 | CN1CCN2C(=CC(=N2)NC3=CC(=NN4C3=NC=C4)Cl)C1 | 0.10912 | [
"CN1CCN2C(=CC(=N2)NC3=CC(=NN4C3=NC=C4)Cl)C1",
"CNC1=NC(=NC(=N1)Cl)N(CCC#N)CC2=CN=CC=C2",
"C=CCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)Cl)N)N",
"CNC1=NC(=NC(=N1)N(C)C)NC2=C(C=CC(=C2)C#N)Cl",
"CNC1=NC(=NC(=N1)N(C)C)NC2=C(C=CC(=C2)Cl)C#N",
"CC1=C(C(=NN1C)C2=CC(=NC(=N2)N)Cl)CN3C=CC=N3",
"CC1=CC(=NN1C2=NC(=NC(=N2)Cl)N... | [
0.10911992937326431,
0.10870291292667389,
0.10464880615472794,
0.1035403162240982,
0.10276558250188828,
0.10196684300899506,
0.10074721276760101,
0.09941703826189041,
0.09927041083574295,
0.09870504587888718,
0.09849022328853607,
0.09720242768526077,
0.09646391123533249,
0.0964533686637878... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,343 | test | Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12 | [M+H]+ | null | null | 304.1072 | 20 | null | null | 108 | 146 | 0.07701 | CC1=C(C=CC(=C1)Cl)N2C(=NC(=N2)C)CCN3C=NN=N3 | 0.111959 | [
"CC1=C(C=CC(=C1)Cl)N2C(=NC(=N2)C)CCN3C=NN=N3",
"CCC1=NN(C=C1N2C(=NN=N2)C3=CC(=CC(=C3)Cl)N)C",
"CC(C1=CN(N=C1)C)NC2=C(C=CC(=C2)N3C=NN=N3)Cl",
"CCC1=NN(C=C1N2C(=NN=N2)C3=C(C=CC(=C3)Cl)N)C",
"CCC1=NN(C=C1N2C(=NN=N2)C3=C(C=CC(=C3)N)Cl)C",
"CC(C)C1=NN=C2N1N=C(C=C2NCC3=NN=CC=C3)Cl",
"CCC1=C(N(N=C1C)C2=NC(=NC(... | [
0.11195894330739975,
0.11018659174442291,
0.10978290438652039,
0.1083482950925827,
0.10649289190769196,
0.10586291551589966,
0.10568144917488098,
0.10555574297904968,
0.10523603111505508,
0.10439524799585342,
0.104224294424057,
0.10402488708496094,
0.10375212132930756,
0.10330481082201004,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,344 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M-H]- | null | null | 330.00309 | 20 | null | null | 10 | 388 | 0.095149 | C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O | 0.110638 | [
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"CCCSC=C(C(C#N)S(=O)(=O)C1=CC=C(C=C1)Cl)O",
"CC1=C(C=CC=C1S(=O)(=O)NCC2=CC=C(S2)Cl)CO",
"C1=CC=C(C=C1)CC(CO)C2=C(SC(=C2)Cl)S(=O)(=O)N",
"CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl",
"C1=CC(=CC=C1CO)CS(=O)(=O)NCC2=CC=C(S2)Cl"... | [
0.11063778400421143,
0.10890958458185196,
0.1028260737657547,
0.10188760608434677,
0.0989348366856575,
0.09740041941404343,
0.096803680062294,
0.09646160900592804,
0.09523269534111023,
0.09514880180358887,
0.0948747843503952,
0.09406442940235138,
0.09401214867830276,
0.09332872927188873,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,345 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M-H]- | null | null | 330.00309 | 20 | null | null | 12 | 388 | 0.088781 | C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O | 0.104471 | [
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl",
"CC1=C(C=CC=C1S(=O)(=O)NCC2=CC=C(S2)Cl)CO",
"C1=CC=C(C=C1)CC(CO)C2=C(SC(=C2)Cl)S(=O)(=O)N",
"C1C(C=CC1NC(=O)CSCC2=CC=C(S2)Cl)C(=O)O",
"CCOC(=O)C1(CSC(=S)N1CC2=CC=C(C=C2)Cl)O",
... | [
0.10447125136852264,
0.10419462621212006,
0.09895234555006027,
0.0962049812078476,
0.09619173407554626,
0.09179388731718063,
0.09105813503265381,
0.08985408395528793,
0.08937959372997284,
0.08894358575344086,
0.08893641084432602,
0.08878050744533539,
0.0871119424700737,
0.08650901913642883... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,346 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M-H]- | null | null | 330.00309 | 60 | null | null | 18 | 388 | 0.099435 | C1C(=O)N(C(=O)S1)CCOCCSC2=CC=CC=C2Cl | 0.117431 | [
"C1C(=O)N(C(=O)S1)CCOCCSC2=CC=CC=C2Cl",
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"CCCSC=C(C(C#N)S(=O)(=O)C1=CC=C(C=C1)Cl)O",
"CC1=CSC=C1CNS(=O)(=O)C2=CC(=C(C=C2)Cl)CO",
"CC1=CSC(=N1)CS(=O)(=O)CC2=CC(=C(C=C2)OC)Cl",
"C1=CC(=CC=C1CO)CS(=O)(=O)NCC2=CC=C(S2)Cl",
... | [
0.11743108928203583,
0.11170051991939545,
0.11043630540370941,
0.10867274552583694,
0.10646313428878784,
0.10565328598022461,
0.10486525297164917,
0.10453547537326813,
0.10414675623178482,
0.10360005497932434,
0.10261058062314987,
0.10224958509206772,
0.10155714303255081,
0.101349741220474... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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