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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
502,647 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M-H]- | null | null | 264.04892 | 20 | null | null | 21 | 548 | 0.100249 | C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O | 0.136963 | [
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"CC1CC(CO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"C1CC(COC1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"C1CCOC(C1)C2=C(OC(... | [
0.1369626373052597,
0.13405099511146545,
0.1319037824869156,
0.13094200193881989,
0.12968526780605316,
0.12799321115016937,
0.1252405196428299,
0.12451738864183426,
0.12437218427658081,
0.1218419075012207,
0.11946996301412582,
0.11830828338861465,
0.11668667197227478,
0.11393295228481293,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,648 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M-H]- | null | null | 264.04892 | 20 | null | null | 22 | 548 | 0.096242 | C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O | 0.13721 | [
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1CC(CO1)C2=NC(=C... | [
0.13721048831939697,
0.13413546979427338,
0.13224709033966064,
0.13138899207115173,
0.12850181758403778,
0.12710173428058624,
0.1250784695148468,
0.12502579391002655,
0.12296164035797119,
0.12137569487094879,
0.11914234608411789,
0.11174221336841583,
0.11156905442476273,
0.1108043268322944... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,649 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M-H]- | null | null | 264.04892 | 60 | null | null | 24 | 548 | 0.100622 | C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O | 0.132645 | [
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1CC(CO1)C2=NC(=C... | [
0.13264499604701996,
0.13002946972846985,
0.12636874616146088,
0.12616737186908722,
0.12410686910152435,
0.12079635262489319,
0.12074214220046997,
0.12044796347618103,
0.11910523474216461,
0.11860018968582153,
0.11698532104492188,
0.11617645621299744,
0.11494007706642151,
0.107951782643795... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,650 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M-H]- | null | null | 264.04892 | 30 | null | null | 23 | 548 | 0.09448 | C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O | 0.127686 | [
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"CC1CC(CO1)C2=NC(=C... | [
0.12768560647964478,
0.12705948948860168,
0.1246514543890953,
0.12404081970453262,
0.12172451615333557,
0.11674667149782181,
0.11124938726425171,
0.10850436985492706,
0.10783903300762177,
0.10487999022006989,
0.10455136001110077,
0.10342217981815338,
0.10293052345514297,
0.0990575999021530... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,651 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M-H]- | null | null | 264.04892 | 20 | null | null | 20 | 548 | 0.091082 | C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O | 0.129951 | [
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"CC1CC(CO1)C2=NC(=C... | [
0.1299513578414917,
0.12803009152412415,
0.1268633008003235,
0.12653879821300507,
0.12435273081064224,
0.11855022609233856,
0.11546293646097183,
0.11259667575359344,
0.11109207570552826,
0.1086130440235138,
0.10709623247385025,
0.1016058474779129,
0.10097184777259827,
0.10065925121307373,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,652 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M-H]- | null | null | 264.04892 | 60 | null | null | 24 | 548 | 0.100618 | C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O | 0.132651 | [
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1CC(CO1)C2=NC(=C... | [
0.13265091180801392,
0.13003598153591156,
0.1263757348060608,
0.12617401778697968,
0.12411369383335114,
0.12080752849578857,
0.12074874341487885,
0.1204552873969078,
0.11911328136920929,
0.11859499663114548,
0.11699309945106506,
0.11617232859134674,
0.11494778096675873,
0.1079593300819397,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,653 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M-H]- | null | null | 264.04892 | 30 | null | null | 23 | 548 | 0.094252 | C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O | 0.127789 | [
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"CC1CC(CO1)C2=NC(=C... | [
0.1277889907360077,
0.1272742599248886,
0.12480823695659637,
0.12415825575590134,
0.12191653251647949,
0.11692950874567032,
0.11142688989639282,
0.10874026268720627,
0.10799054801464081,
0.10471339523792267,
0.10437463223934174,
0.10359072685241699,
0.10260002315044403,
0.09920788556337357... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,654 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M-H]- | null | null | 264.04892 | 20 | null | null | 20 | 548 | 0.090819 | C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O | 0.130064 | [
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"CC1CC(CO1)C2=NC(=C... | [
0.13006432354450226,
0.12820905447006226,
0.12697987258434296,
0.12672559916973114,
0.12458190321922302,
0.1187700480222702,
0.11569836735725403,
0.11290988326072693,
0.11126941442489624,
0.10881330072879791,
0.10730239748954773,
0.10178110748529434,
0.1009618267416954,
0.10059791058301926... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,655 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M+H]+ | null | null | 266.06347 | 20 | null | null | 24 | 548 | 0.051297 | C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F | 0.140428 | [
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1CC(CO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"C1CC(OC1)CC2=NC(=C... | [
0.1404283046722412,
0.13650697469711304,
0.1309310346841812,
0.13066795468330383,
0.12814520299434662,
0.12739521265029907,
0.124916210770607,
0.12195078283548355,
0.12109807133674622,
0.12090889364480972,
0.11982966959476471,
0.11045826971530914,
0.10964322090148926,
0.10920293629169464,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,656 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M+H]+ | null | null | 266.06347 | 20 | null | null | 23 | 548 | 0.039394 | C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O | 0.120366 | [
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1CC(CO1)C2=NC(=C... | [
0.12036643922328949,
0.11872557550668716,
0.1078973338007927,
0.10740651190280914,
0.10288181900978088,
0.09837306290864944,
0.09833638370037079,
0.09533707797527313,
0.09222222864627838,
0.09169252961874008,
0.09108045697212219,
0.08359082788228989,
0.08227445930242538,
0.0822568684816360... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,657 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M+H]+ | null | null | 266.06347 | 60 | null | null | 22 | 548 | 0.072946 | C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O | 0.132909 | [
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"CC1CC(CO1)C2=NC(=C... | [
0.13290922343730927,
0.13214939832687378,
0.1254633367061615,
0.1219758540391922,
0.1214485913515091,
0.11479705572128296,
0.11250311136245728,
0.10847939550876617,
0.10639329254627228,
0.10519745945930481,
0.10342289507389069,
0.09777688980102539,
0.09514356404542923,
0.09499412775039673,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,658 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M+H]+ | null | null | 266.06347 | 30 | null | null | 23 | 548 | 0.037644 | C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O | 0.129456 | [
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"CC1CC(CO1)C2=NC(=C... | [
0.1294555813074112,
0.12173032760620117,
0.1122504472732544,
0.11221375316381454,
0.10701967030763626,
0.1028287336230278,
0.0979938805103302,
0.09614872187376022,
0.09361602365970612,
0.0932052731513977,
0.09313833713531494,
0.0860745832324028,
0.08593577891588211,
0.0838177502155304,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,659 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M+H]+ | null | null | 266.06347 | 20 | null | null | 23 | 548 | 0.026243 | C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O | 0.118728 | [
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"CC1CC(CO1)C2=NC(=C... | [
0.11872812360525131,
0.11164641380310059,
0.1013985425233841,
0.10060727596282959,
0.09482180327177048,
0.09186197817325592,
0.08666907250881195,
0.08458684384822845,
0.08198146522045135,
0.08171135932207108,
0.08138248324394226,
0.0750221461057663,
0.07449637353420258,
0.07294315099716187... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,660 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M+H]+ | null | null | 266.06347 | 60 | null | null | 22 | 548 | 0.072569 | C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O | 0.132246 | [
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"CC1CC(CO1)C2=NC(=C... | [
0.13224615156650543,
0.13128769397735596,
0.124507836997509,
0.12099616229534149,
0.1204427033662796,
0.1138584092259407,
0.11124256998300552,
0.1072225570678711,
0.10515188425779343,
0.10392694175243378,
0.10218553990125656,
0.09664690494537354,
0.09397776424884796,
0.09385134279727936,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,661 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M+H]+ | null | null | 266.06347 | 30 | null | null | 23 | 548 | 0.037591 | C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O | 0.129509 | [
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"CC1CC(CO1)C2=NC(=C... | [
0.12950897216796875,
0.1217559352517128,
0.11228005588054657,
0.1122361570596695,
0.10704909265041351,
0.10286904871463776,
0.09801138937473297,
0.09617774933576584,
0.09364242851734161,
0.09322348237037659,
0.09316875785589218,
0.08611610531806946,
0.08598088473081589,
0.08385583758354187... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,662 | test | CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O | [M+H]+ | null | null | 266.06347 | 20 | null | null | 23 | 548 | 0.026201 | C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O | 0.118772 | [
"C1CC2(CN(CC2C1=O)C(=O)C(F)(F)F)C(=O)O",
"C1CN(C2C(C1=O)CC2C(=O)O)C(=O)C(F)(F)F",
"C1COCCC1C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CC1C2=C(OC(=N2)COCC(F)(F)F)C(=O)O",
"C1CC(COC1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"C1CCOC(C1)C2=C(OC(=N2)C(F)(F)F)C(=O)O",
"CC1C(CCO1)C2=NC(=C(O2)C(=O)O)C(F)(F)F",
"CC1CC(CO1)C2=NC(=C... | [
0.118772491812706,
0.11170276999473572,
0.10145841538906097,
0.10066082328557968,
0.09488575905561447,
0.09193804860115051,
0.08674400299787521,
0.08467280864715576,
0.08205921947956085,
0.08177777379751205,
0.08145289123058319,
0.07511002570390701,
0.07458490878343582,
0.07303528487682343... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,663 | test | CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1 | [M-H]- | null | null | 296.02099 | 20 | null | null | 40 | 369 | 0.071233 | C1COC2=C(O1)C=CC(=C2)C(C(F)(F)F)S(=O)(=O)N | 0.129755 | [
"C1COC2=C(O1)C=CC(=C2)C(C(F)(F)F)S(=O)(=O)N",
"C1CC2=NC(C=CC2C(=O)C1)OS(=O)(=O)C(F)(F)F",
"C1COC2=C1C=C(C=C2)S(=O)(=O)NOCC(F)(F)F",
"CC1=C(C=C2CCCN2C1=O)OS(=O)(=O)C(F)(F)F",
"CN1C=C(C2=C1CCCC2=O)OS(=O)(=O)C(F)(F)F",
"C1CC2N(C(CS2)C(=O)O)C(=O)C1C(=O)C(F)(F)F",
"C1C(CN1S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)O",
... | [
0.12975504994392395,
0.12182135134935379,
0.12180556356906891,
0.11654271185398102,
0.11457385122776031,
0.11398626118898392,
0.11136303097009659,
0.1101251170039177,
0.10955481976270676,
0.10925119370222092,
0.10747916251420975,
0.10523680597543716,
0.10456685721874237,
0.1039305701851844... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,664 | test | CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1 | [M-H]- | null | null | 296.02099 | 20 | null | null | 40 | 369 | 0.065691 | C1COC2=C(O1)C=CC(=C2)C(C(F)(F)F)S(=O)(=O)N | 0.119495 | [
"C1COC2=C(O1)C=CC(=C2)C(C(F)(F)F)S(=O)(=O)N",
"C1COC2=C1C=C(C=C2)S(=O)(=O)NOCC(F)(F)F",
"C1CC2=NC(C=CC2C(=O)C1)OS(=O)(=O)C(F)(F)F",
"CC1=C(C=C2CCCN2C1=O)OS(=O)(=O)C(F)(F)F",
"CN1C=C(C2=C1CCCC2=O)OS(=O)(=O)C(F)(F)F",
"C1CC2N(C(CS2)C(=O)O)C(=O)C1C(=O)C(F)(F)F",
"C1C(CN1S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)O",
... | [
0.11949493736028671,
0.11320105195045471,
0.1108282282948494,
0.10774131119251251,
0.10438112914562225,
0.10358600318431854,
0.10191451013088226,
0.0991186574101448,
0.09887083619832993,
0.09885774552822113,
0.09704003483057022,
0.09628555923700333,
0.09383081644773483,
0.09323256462812424... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,665 | test | CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1 | [M-H]- | null | null | 296.02099 | 60 | null | null | 40 | 369 | 0.069562 | C1COC2=C(O1)C=CC(=C2)C(C(F)(F)F)S(=O)(=O)N | 0.124756 | [
"C1COC2=C(O1)C=CC(=C2)C(C(F)(F)F)S(=O)(=O)N",
"C1CC2N(C(CS2)C(=O)O)C(=O)C1C(=O)C(F)(F)F",
"CN1C=C(C2=C1CCCC2=O)OS(=O)(=O)C(F)(F)F",
"C1CC2=NC(C=CC2C(=O)C1)OS(=O)(=O)C(F)(F)F",
"C1COC2=C1C=C(C=C2)S(=O)(=O)NOCC(F)(F)F",
"C1C(CN1C(=O)C(F)(F)F)S(=O)(=O)CC2=CC=CO2",
"C1C(CN1S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)O",
... | [
0.12475603073835373,
0.1217767521739006,
0.12127978354692459,
0.12002746015787125,
0.11764505505561829,
0.11652063578367233,
0.1162724569439888,
0.11402042210102081,
0.1132298931479454,
0.11308586597442627,
0.11218518763780594,
0.1082913875579834,
0.10663069784641266,
0.10607846081256866,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,666 | test | CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1 | [M-H]- | null | null | 296.02099 | 30 | null | null | 39 | 369 | 0.067032 | C1COC2=C(O1)C=CC(=C2)C(C(F)(F)F)S(=O)(=O)N | 0.115261 | [
"C1COC2=C(O1)C=CC(=C2)C(C(F)(F)F)S(=O)(=O)N",
"C1COC2=C1C=C(C=C2)S(=O)(=O)NOCC(F)(F)F",
"C1CC2=NC(C=CC2C(=O)C1)OS(=O)(=O)C(F)(F)F",
"CC1=C(C=C2CCCN2C1=O)OS(=O)(=O)C(F)(F)F",
"CN1C=C(C2=C1CCCC2=O)OS(=O)(=O)C(F)(F)F",
"C1C(CN1S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)O",
"C1CC2=C(C=CC(N2)OS(=O)(=O)C(F)(F)F)C(=O)C1",
... | [
0.1152612566947937,
0.11011625081300735,
0.10637794435024261,
0.1032266616821289,
0.09802182763814926,
0.09658533334732056,
0.09604749083518982,
0.09576127678155899,
0.09546038508415222,
0.093816839158535,
0.09300344437360764,
0.09054569154977798,
0.08823060244321823,
0.0876014456152916,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,667 | test | CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1 | [M-H]- | null | null | 296.02099 | 20 | null | null | 41 | 369 | 0.060966 | C1COC2=C(O1)C=CC(=C2)C(C(F)(F)F)S(=O)(=O)N | 0.107966 | [
"C1COC2=C(O1)C=CC(=C2)C(C(F)(F)F)S(=O)(=O)N",
"C1COC2=C1C=C(C=C2)S(=O)(=O)NOCC(F)(F)F",
"C1CC2=NC(C=CC2C(=O)C1)OS(=O)(=O)C(F)(F)F",
"CC1=C(C=C2CCCN2C1=O)OS(=O)(=O)C(F)(F)F",
"CN1C=C(C2=C1CCCC2=O)OS(=O)(=O)C(F)(F)F",
"C1C2=CC=CC=C2NC1=O.C(C(F)(F)F)S(=O)(=O)O",
"C1C(CN1S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)O",
... | [
0.10796581953763962,
0.10391323268413544,
0.09882224351167679,
0.09819545596837997,
0.09007192403078079,
0.08911430835723877,
0.08899878710508347,
0.08876969665288925,
0.08741848170757294,
0.08482569456100464,
0.08384175598621368,
0.08230946213006973,
0.08214104920625687,
0.079366914927959... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,668 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M-H]- | null | null | 173.07204 | 20 | null | null | 544 | 4,603 | 0.125738 | C1=CNC(Oc2ccccn2)C=C1 | 0.152109 | [
"C1=CNC(Oc2ccccn2)C=C1",
"NNc1ccc2ccc(O)cc2c1",
"Cc1ccc2c(c1)=NCC(=O)CN=2",
"O=NCCc1cc2ccccc2[nH]1",
"N#Cc1ccn(CC2CC2)c(=O)c1",
"C#C.CNc1nc2ccccc2o1",
"N#CN1CCc2c(O)cccc2C1",
"OCCc1ccc2nccnc2c1",
"OCCc1ccc2ncncc2c1",
"N#CC1(C(=O)c2ccc[nH]2)CCC1",
"NC1=CC=C(c2ccccn2)OC1",
"CC(N=O)c1cc2ccccc2[nH... | [
0.15210866928100586,
0.14800916612148285,
0.14731159806251526,
0.14699679613113403,
0.14690029621124268,
0.14622938632965088,
0.14567619562149048,
0.14567604660987854,
0.1456625759601593,
0.14550793170928955,
0.14542452991008759,
0.14524626731872559,
0.14506348967552185,
0.1443700492382049... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,669 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M-H]- | null | null | 173.07204 | 20 | null | null | 858 | 4,603 | 0.106012 | OCCc1ccc2nccnc2c1 | 0.147503 | [
"OCCc1ccc2nccnc2c1",
"NNc1cc(O)c2ccccc2c1",
"NCOc1ccc2ncccc2c1",
"NOCc1ccc2ncccc2c1",
"NOCc1ccc2ccncc2c1",
"OCCc1ccc2ncncc2c1",
"NOCc1ccc2cnccc2c1",
"NNc1ccc2ccc(O)cc2c1",
"NOCc1ccc2cccnc2c1",
"CONc1ccc2ncccc2c1",
"NC1=CC=C(c2ccccn2)OC1",
"OCCc1ccc2cnncc2c1",
"Cc1ccc2ncccc2c1.N=O",
"C1=CNC... | [
0.14750255644321442,
0.1460709571838379,
0.14444959163665771,
0.14410549402236938,
0.14388282597064972,
0.14365561306476593,
0.14309272170066833,
0.14249813556671143,
0.14132530987262726,
0.13901104032993317,
0.137356698513031,
0.13654009997844696,
0.1358419805765152,
0.13324551284313202,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,670 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M-H]- | null | null | 173.07204 | 60 | null | null | 3,932 | 4,603 | 0.083053 | Nc1ccccc1Nc1ccco1 | 0.167247 | [
"Nc1ccccc1Nc1ccco1",
"Nc1ccc(Nc2ccco2)cc1",
"Nc1cc(Cc2ccoc2)ccn1",
"NCOc1ccc2ncccc2c1",
"Oc1ccc(Nn2cccc2)cc1",
"CONc1ccc2ncccc2c1",
"Nc1cc(Cc2ccco2)ccn1",
"Oc1cccc(Nn2cccc2)c1",
"NCOc1ccc2cccnc2c1",
"N#Cc1ccc2c(c1)OCCNC2",
"N#Cc1cccc(OC2CCC2)n1",
"Oc1ccccc1.c1cncnc1",
"N#CN(c1ccccc1)C1COC1",... | [
0.1672469675540924,
0.16606667637825012,
0.1640780121088028,
0.1634986400604248,
0.16033005714416504,
0.15992864966392517,
0.15726691484451294,
0.156910240650177,
0.1567554473876953,
0.1555207371711731,
0.15512940287590027,
0.15507060289382935,
0.15488609671592712,
0.15447139739990234,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,671 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M-H]- | null | null | 173.07204 | 20 | null | null | 682 | 4,603 | 0.088756 | NOCc1ccc2cnccc2c1 | 0.124755 | [
"NOCc1ccc2cnccc2c1",
"OCCc1ccc2nccnc2c1",
"NOCc1ccc2ncccc2c1",
"COc1ccc2nccnc2c1C",
"NCOc1ccc2ncccc2c1",
"O=CCCc1ccc2cn[nH]c2c1",
"NOCc1ccc2ccncc2c1",
"NOCc1ccc2cccnc2c1",
"CCOc1ccc2nccnc2c1",
"NOCc1ccc2ccccc2n1",
"O=CCCc1ccc2nc[nH]c2c1",
"O=c1[nH]c2ccccc2n1C1CC1",
"O=NCCc1cc2ccccc2[nH]1",
... | [
0.1247551292181015,
0.12393363565206528,
0.12339600175619125,
0.12318751215934753,
0.1230400800704956,
0.12253764271736145,
0.12236963957548141,
0.12227875739336014,
0.12206301838159561,
0.12172012776136398,
0.1211901307106018,
0.12093637138605118,
0.12018152326345444,
0.11952142417430878,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,672 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M-H]- | null | null | 173.07204 | 45 | null | null | 2,643 | 4,603 | 0.125108 | N#Cc1ccccc1NC1COC1 | 0.17966 | [
"N#Cc1ccccc1NC1COC1",
"N#CN(c1ccccc1)C1COC1",
"N#Cc1ccc2c(c1)OCCNC2",
"N#Cc1ccccc1OC1CNC1",
"OCC#Cc1ccc(C2CC2)nn1",
"N#Cc1ncccc1OC1CCC1",
"N#Cc1cccc(OC2CCC2)n1",
"N#Cc1cc(N)ccc1OC1CC1",
"N#Cc1cccc(NC2COC2)c1",
"N#Cc1ccc(N)cc1OC1CC1",
"N#Cc1cccc(OCC2CC2)n1",
"N#Cc1ccc(NCC2CO2)cc1",
"N#CN1CCc2... | [
0.17966020107269287,
0.1787944734096527,
0.17858803272247314,
0.177700012922287,
0.1775091588497162,
0.17724108695983887,
0.17625001072883606,
0.1760421097278595,
0.17603498697280884,
0.1756420135498047,
0.17558148503303528,
0.17543864250183105,
0.17535322904586792,
0.17487740516662598,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,673 | test | NC(=O)Cc1c[nH]c2ccccc12 | [M+H]+ | null | null | 175.08659 | 15 | null | null | 957 | 4,603 | 0.093692 | Cc1cc2[nH]ccc(=O)c2nc1C | 0.129992 | [
"Cc1cc2[nH]ccc(=O)c2nc1C",
"Cc1cc2c(ccc(=O)n2C)cn1",
"Cc1nc2ccccn2c(=O)c1C",
"Cc1cc2ccncc2n(C)c1=O",
"Cc1ccc2nc(C)cc(=O)n2c1",
"C=C1c2ccccc2C(=O)NN1C",
"Cc1cnc2ccn(C)c(=O)c2c1",
"Cc1cc2ccncc2c(=O)n1C",
"Cc1cc2cnccc2n(C)c1=O",
"Cc1ccc2cnn(C)c(=O)c2c1",
"Cc1cccc2c1ncc(=O)n2C",
"Cc1cc2cccnc2n(C)c... | [
0.12999199330806732,
0.12952443957328796,
0.12906503677368164,
0.12799786031246185,
0.12766170501708984,
0.12709112465381622,
0.12599588930606842,
0.1255817413330078,
0.1254345327615738,
0.12434536963701248,
0.12357570230960846,
0.12338000535964966,
0.1232171505689621,
0.12319648265838623,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,674 | test | NC(=O)Cc1c[nH]c2ccccc12 | [M+H]+ | null | null | 175.08659 | 15 | null | null | 758 | 4,603 | 0.073636 | Cc1cc2ccncc2n(C)c1=O | 0.104999 | [
"Cc1cc2ccncc2n(C)c1=O",
"Cc1cc2[nH]ccc(=O)c2nc1C",
"Cc1nc2cc3c(cc2[nH]1)CCO3",
"Cc1[nH]c(=O)nc2c1C=CCC=C2",
"Cc1ccc2nc(C)cc(=O)n2c1",
"Cc1nc2cc3c(cc2[nH]1)COC3",
"Cc1cnc2[nH]c(=O)c(C)cc2c1",
"Cc1cc2cnccc2n(C)c1=O",
"C=CC(O)c1nc2ccccc2[nH]1",
"Cc1cnc2ccn(C)c(=O)c2c1",
"Cc1ccc2[nH]c(=O)cnc2c1C",
... | [
0.10499872267246246,
0.10358203947544098,
0.10345876216888428,
0.10299859941005707,
0.10269448906183243,
0.10234186798334122,
0.10198665410280228,
0.10190193355083466,
0.10161297023296356,
0.10116887092590332,
0.1002492904663086,
0.10013248026371002,
0.09999115020036697,
0.0999900624155998... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,675 | test | NC(=O)Cc1c[nH]c2ccccc12 | [M+H]+ | null | null | 175.08659 | 60 | null | null | 624 | 4,603 | 0.081865 | Cc1cc2[nH]ccc(=O)c2nc1C | 0.109898 | [
"Cc1cc2[nH]ccc(=O)c2nc1C",
"Cc1cc2ccncc2n(C)c1=O",
"Cc1ccc2nc(C)cc(=O)n2c1",
"C=CC(O)c1nc2ccccc2[nH]1",
"Cc1[nH]c(=O)nc2c1C=CCC=C2",
"Cc1cc2c(ccc(=O)n2C)cn1",
"Cc1cnc2ccn(C)c(=O)c2c1",
"C=C1c2ccccc2C(=O)NN1C",
"Cc1cc2cnccc2n(C)c1=O",
"Cc1cnc2[nH]c(=O)c(C)cc2c1",
"Cc1nc2cc3c(cc2[nH]1)CCO3",
"CC... | [
0.10989787429571152,
0.1093103215098381,
0.10853137820959091,
0.10767923295497894,
0.10664598643779755,
0.10636427998542786,
0.10618283599615097,
0.10595853626728058,
0.10594692081212997,
0.10582706332206726,
0.1052529439330101,
0.10518648475408554,
0.10516466200351715,
0.10506176948547363... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,676 | test | NC(=O)Cc1c[nH]c2ccccc12 | [M+H]+ | null | null | 175.08659 | 20 | null | null | 550 | 4,603 | 0.064574 | C=CC(O)c1nc2ccccc2[nH]1 | 0.091013 | [
"C=CC(O)c1nc2ccccc2[nH]1",
"Cc1cnc2[nH]c(=O)c(C)cc2c1",
"Cc1cc2ccncc2n(C)c1=O",
"CC=C(C#CC(=O)C#N)C=C(C)N",
"Cc1nc2cc(C=O)c(C)cc2[nH]1",
"Cc1cc2[nH]ccc(=O)c2nc1C",
"Cc1nc2c(C=O)c(C)ccc2[nH]1",
"Cc1ccc2[nH]c(=O)cnc2c1C",
"Cc1ccc2nc(C)cc(=O)n2c1",
"CCc1cc2[nH]c(=O)ccc2cn1",
"Cc1cc2[nH]c(=O)ccc2c(C... | [
0.09101313352584839,
0.09005186706781387,
0.08943416178226471,
0.08916787058115005,
0.08802960067987442,
0.08755747228860855,
0.08713644742965698,
0.08703496307134628,
0.08682359755039215,
0.08595944195985794,
0.08591176569461823,
0.0855022594332695,
0.0853225588798523,
0.08513493835926056... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,677 | test | NC(=O)Cc1c[nH]c2ccccc12 | [M+H]+ | null | null | 175.08659 | 15 | null | null | 583 | 4,603 | 0.062415 | C=CC(O)c1nc2ccccc2[nH]1 | 0.088864 | [
"C=CC(O)c1nc2ccccc2[nH]1",
"Cc1cnc2[nH]c(=O)c(C)cc2c1",
"Cc1cc2ccncc2n(C)c1=O",
"CC=C(C#CC(=O)C#N)C=C(C)N",
"Cc1nc2cc(C=O)c(C)cc2[nH]1",
"Cc1cc2[nH]ccc(=O)c2nc1C",
"Cc1nc2c(C=O)c(C)ccc2[nH]1",
"Cc1ccc2[nH]c(=O)cnc2c1C",
"Cc1ccc2nc(C)cc(=O)n2c1",
"Cc1nc2cc3c(cc2[nH]1)CCO3",
"Cc1cc2[nH]c(=O)ccc2c(... | [
0.08886449038982391,
0.0885612964630127,
0.08820299804210663,
0.0870567336678505,
0.0864512175321579,
0.08579687029123306,
0.08550727367401123,
0.08547760546207428,
0.08513946831226349,
0.08490585535764694,
0.08470426499843597,
0.08445438742637634,
0.08423259109258652,
0.08372921496629715,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,678 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 45 | null | null | 172 | 4,603 | 0.093419 | C1=CNc2nc3c(cc2C1)OCC3 | 0.132539 | [
"C1=CNc2nc3c(cc2C1)OCC3",
"c1cc2c(cn1)OCC1=C2CCN1",
"Cc1nc2n(c1C=O)C=CCC=C2",
"C1=CC2=C(C=CC3CCN=C23)NO1",
"C1=Cc2c(ccc3c2NCC3)NO1",
"c1ncc2c3c(oc2n1)CCCC3",
"OC1(c2ccccn2)C=CC=CN1",
"C1=NN2COc3ccccc3C2C1",
"Cc1[nH]c2ccccc2c1C1NO1",
"C1=NN2c3ccccc3COC2C1",
"Cc1nc2c(c(=O)[nH]1)C=CCC=C2",
"Cc1cc... | [
0.13253924250602722,
0.1234053298830986,
0.12193065136671066,
0.12115345150232315,
0.12001741677522659,
0.11866290122270584,
0.11827483028173447,
0.11807335913181305,
0.11777018010616302,
0.11691446602344513,
0.1165311336517334,
0.1161881685256958,
0.11561429500579834,
0.11507955193519592,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,679 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 45 | null | null | 181 | 4,603 | 0.097962 | C1=CNc2nc3c(cc2C1)OCC3 | 0.140215 | [
"C1=CNc2nc3c(cc2C1)OCC3",
"C1=Cc2c(ccc3c2NCC3)NO1",
"c1cc2c(cn1)OCC1=C2CCN1",
"Cc1[nH]c2ccccc2c1C1NO1",
"C1=NN2COc3ccccc3C2C1",
"C1=CC2=C(C=CC3CCN=C23)NO1",
"C1=NN2c3ccccc3COC2C1",
"OC1(c2ccccn2)C=CC=CN1",
"Cc1nc2n(c1C=O)C=CCC=C2",
"OC1(c2cnccn2)C=CC=CC1",
"c1ncc2c3c(oc2n1)CCCC3",
"Cc1cc2c(o1)... | [
0.14021465182304382,
0.13365478813648224,
0.1318260133266449,
0.13079431653022766,
0.12993386387825012,
0.1284678876399994,
0.1278604418039322,
0.12696541845798492,
0.12396722286939621,
0.1233895793557167,
0.12215913087129593,
0.122146375477314,
0.12098109722137451,
0.12064076960086823,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,680 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 20 | null | null | 188 | 4,603 | 0.063652 | ON1CCc2ccc3[nH]ccc3c21 | 0.096017 | [
"ON1CCc2ccc3[nH]ccc3c21",
"NC(=O)c1cc2ccccc2cn1.[HH]",
"C=C1c2ccccc2NC(=O)N1C",
"CN1C(=O)C2NCc3cccc1c32",
"C1=NOC2NCc3ccccc3C12",
"C1=NN2c3ccccc3COC2C1",
"Cc1c(C=O)n(C)c2ncccc12",
"COc1nc2ncccc2cc1C",
"OC1(c2ccccn2)C=CC=CN1",
"OC1=CCN2c3ccccc3NC12",
"O=C1NCc2ccc3c(c21)CCN3",
"O=C1CC2CNc3ccccc3... | [
0.09601747244596481,
0.0934559628367424,
0.08921004086732864,
0.08867906033992767,
0.08806405961513519,
0.08760912716388702,
0.08737985044717789,
0.0865909680724144,
0.08639632165431976,
0.08629152923822403,
0.08619312942028046,
0.08618244528770447,
0.08496934920549393,
0.08482867479324341... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,681 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 60 | null | null | 1,548 | 4,603 | 0.097531 | CNc1cc(O)c2ncccc2c1 | 0.148715 | [
"CNc1cc(O)c2ncccc2c1",
"NCc1cc(O)c2cnccc2c1",
"NCc1cc(O)c2ncccc2c1",
"COc1cc(N)c2ccncc2c1",
"NCc1cc(O)c2cccnc2c1",
"COc1cc(N)c2ncccc2c1",
"Cc1cc2cc(O)ccc2c(N)n1",
"Cc1cc(C#N)c2c(c1)OCCN2",
"Cc1cc(N)c2ccc(O)cc2n1",
"Cc1cc2ccccc2n1C(N)=O",
"COc1cc(N)c2cccnc2c1",
"Cc1cnc2cc(O)c(N)cc2c1",
"N#Cc1... | [
0.1487150937318802,
0.14448410272598267,
0.14313143491744995,
0.14306855201721191,
0.14132115244865417,
0.14079973101615906,
0.1402527242898941,
0.13977673649787903,
0.13881614804267883,
0.1370786726474762,
0.13670200109481812,
0.13667765259742737,
0.13606613874435425,
0.13522765040397644,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,682 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 45 | null | null | 479 | 4,603 | 0.11519 | Cc1cc2ccncc2n(C)c1=O | 0.14095 | [
"Cc1cc2ccncc2n(C)c1=O",
"Cc1cc2cnccc2n(C)c1=O",
"Cc1ccc2cnn(C)c(=O)c2c1",
"Cc1cnc2ccn(C)c(=O)c2c1",
"Cc1cc2cccnc2n(C)c1=O",
"CNc1cc(O)c2ncccc2c1",
"Cc1cc(C=O)c2c(cnn2C)c1",
"Cc1cc(N)c2ccc(O)cc2n1",
"C=C1c2ccccc2C(=O)NN1C",
"Cc1ccc2ncn(C)c(=O)c2c1",
"Cc1cc2c(ccc(=O)n2C)cn1",
"Cc1cc2[nH]ccc(=O)c... | [
0.1409500539302826,
0.14006684720516205,
0.13533790409564972,
0.13444088399410248,
0.13436606526374817,
0.1332980841398239,
0.1325170248746872,
0.13168074190616608,
0.13135357201099396,
0.13127362728118896,
0.13119657337665558,
0.13097292184829712,
0.1309293508529663,
0.13078078627586365,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,683 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M-H]- | null | null | 173.07204 | 20 | null | null | 421 | 4,603 | 0.124742 | O=NCCc1cc2ccccc2[nH]1 | 0.14801 | [
"O=NCCc1cc2ccccc2[nH]1",
"C1=CNC(Oc2ccccn2)C=C1",
"C#C.CNc1nc2ccccc2o1",
"CC(N=O)c1cc2ccccc2[nH]1",
"N#CC1(C(=O)c2ccc[nH]2)CCC1",
"N#Cc1ccn(CC2CC2)c(=O)c1",
"NNc1ccc2ccc(O)cc2c1",
"CON=Cc1ccc2cc[nH]c2c1",
"NC1=CC=C(c2ccccn2)OC1",
"N#CN1CCc2c(O)cccc2C1",
"Cc1ccc2ncccc2c1.N=O",
"Cc1ccc2c(c1)=NCC... | [
0.14800985157489777,
0.14737722277641296,
0.1446993052959442,
0.14376266300678253,
0.14357233047485352,
0.14338462054729462,
0.1428389549255371,
0.14211910963058472,
0.1420155167579651,
0.14123502373695374,
0.14118626713752747,
0.14116615056991577,
0.14111025631427765,
0.14074566960334778,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,684 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M-H]- | null | null | 173.07204 | 20 | null | null | 677 | 4,603 | 0.107418 | OCCc1ccc2nccnc2c1 | 0.144018 | [
"OCCc1ccc2nccnc2c1",
"NOCc1ccc2ncccc2c1",
"NCOc1ccc2ncccc2c1",
"NOCc1ccc2cnccc2c1",
"NOCc1ccc2ccncc2c1",
"NNc1cc(O)c2ccccc2c1",
"OCCc1ccc2ncncc2c1",
"NNc1ccc2ccc(O)cc2c1",
"NOCc1ccc2cccnc2c1",
"Cc1ccc2ncccc2c1.N=O",
"NC1=CC=C(c2ccccn2)OC1",
"CONc1ccc2ncccc2c1",
"CN1C(=O)C2NCc3cccc1c32",
"O... | [
0.1440175324678421,
0.14156368374824524,
0.14123056828975677,
0.14072002470493317,
0.1405605971813202,
0.13993242383003235,
0.13919663429260254,
0.13860684633255005,
0.1384904831647873,
0.13762177526950836,
0.13592195510864258,
0.1357642412185669,
0.1341303586959839,
0.13184404373168945,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,685 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M-H]- | null | null | 173.07204 | 60 | null | null | 3,823 | 4,603 | 0.092987 | Nc1ccc(Nc2ccco2)cc1 | 0.171321 | [
"Nc1ccc(Nc2ccco2)cc1",
"Nc1ccccc1Nc1ccco1",
"Nc1cc(Cc2ccoc2)ccn1",
"NCOc1ccc2ncccc2c1",
"Oc1ccc(Nn2cccc2)cc1",
"CONc1ccc2ncccc2c1",
"N#Cc1ccccc1NC1COC1",
"N#CN(c1ccccc1)C1COC1",
"N#Cc1cccc(OC2CCC2)n1",
"N#Cc1ccc2c(c1)OCCNC2",
"Nc1cc(Cc2ccco2)ccn1",
"Oc1cccc(Nn2cccc2)c1",
"N#Cc1ccncc1OC1CCC1"... | [
0.17132097482681274,
0.17049908638000488,
0.16923455893993378,
0.16836270689964294,
0.1672951728105545,
0.16470974683761597,
0.16383931040763855,
0.1637476086616516,
0.1634855717420578,
0.16341528296470642,
0.16316819190979004,
0.16307465732097626,
0.16143137216567993,
0.161196768283844,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,686 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M-H]- | null | null | 173.07204 | 20 | null | null | 610 | 4,603 | 0.090328 | COc1ccc2nccnc2c1C | 0.124657 | [
"COc1ccc2nccnc2c1C",
"O=CCCc1ccc2cn[nH]c2c1",
"NOCc1ccc2cnccc2c1",
"OCCc1ccc2nccnc2c1",
"O=CCCc1ccc2nc[nH]c2c1",
"CCOc1ccc2nccnc2c1",
"Cc1ccc2ncccc2c1.N=O",
"O=c1[nH]c2ccccc2n1C1CC1",
"NOCc1ccc2ncccc2c1",
"NCOc1ccc2ncccc2c1",
"O=NCCc1cc2ccccc2[nH]1",
"NOCc1ccc2ccncc2c1",
"NOCc1ccc2cccnc2c1",... | [
0.12465721368789673,
0.1239662915468216,
0.12338536977767944,
0.12322544306516647,
0.12284234911203384,
0.12270936369895935,
0.12268643826246262,
0.12258081883192062,
0.12241023033857346,
0.12156596779823303,
0.12120705842971802,
0.12103244662284851,
0.1206289678812027,
0.12050001323223114... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,687 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M-H]- | null | null | 173.07204 | 45 | null | null | 2,538 | 4,603 | 0.124173 | N#Cc1ccccc1NC1COC1 | 0.178396 | [
"N#Cc1ccccc1NC1COC1",
"N#CN(c1ccccc1)C1COC1",
"N#Cc1ncccc1OC1CCC1",
"N#Cc1cc(N)ccc1OC1CC1",
"N#Cc1ccccc1OC1CNC1",
"N#Cc1ccc(N)cc1OC1CC1",
"OCC#Cc1ccc(C2CC2)nn1",
"N#Cc1ccc2c(c1)OCCNC2",
"N#CN1CCc2c(O)cccc2C1",
"N#Cc1cccc(NC2COC2)c1",
"N#Cc1ccncc1OC1CCC1",
"N#CN1CCOc2ccccc2C1",
"N#Cc1cccc(OC2... | [
0.17839618027210236,
0.17742738127708435,
0.1767403930425644,
0.17668692767620087,
0.1764775812625885,
0.17530858516693115,
0.17463469505310059,
0.17444315552711487,
0.17418614029884338,
0.17418044805526733,
0.17408844828605652,
0.17402240633964539,
0.17397168278694153,
0.17393633723258972... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,688 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 20 | null | null | 191 | 4,603 | 0.093459 | C1=CNc2nc3c(cc2C1)OCC3 | 0.135256 | [
"C1=CNc2nc3c(cc2C1)OCC3",
"c1cc2c(cn1)OCC1=C2CCN1",
"C1=CC2=C(C=CC3CCN=C23)NO1",
"C1=Cc2c(ccc3c2NCC3)NO1",
"Cc1nc2n(c1C=O)C=CCC=C2",
"Cc1[nH]c2ccccc2c1C1NO1",
"C1=NN2COc3ccccc3C2C1",
"OC1(c2ccccn2)C=CC=CN1",
"c1ncc2c3c(oc2n1)CCCC3",
"C1=NN2c3ccccc3COC2C1",
"Cc1nc2c(c(=O)[nH]1)C=CCC=C2",
"Cc1cc... | [
0.13525602221488953,
0.1275826394557953,
0.12417525053024292,
0.12370441854000092,
0.12253846973180771,
0.12134012579917908,
0.12067350000143051,
0.12026495486497879,
0.12008883059024811,
0.11903470009565353,
0.1174486055970192,
0.11694074422121048,
0.11620517820119858,
0.11593283712863922... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,689 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 20 | null | null | 193 | 4,603 | 0.09884 | C1=CNc2nc3c(cc2C1)OCC3 | 0.142776 | [
"C1=CNc2nc3c(cc2C1)OCC3",
"C1=Cc2c(ccc3c2NCC3)NO1",
"c1cc2c(cn1)OCC1=C2CCN1",
"Cc1[nH]c2ccccc2c1C1NO1",
"C1=NN2COc3ccccc3C2C1",
"C1=CC2=C(C=CC3CCN=C23)NO1",
"OC1(c2ccccn2)C=CC=CN1",
"C1=NN2c3ccccc3COC2C1",
"OC1(c2cnccn2)C=CC=CC1",
"Cc1nc2n(c1C=O)C=CCC=C2",
"Cc1cc2c(o1)CCc1cn[nH]c1-2",
"c1ccc2c... | [
0.14277571439743042,
0.13565212488174438,
0.13514471054077148,
0.13275891542434692,
0.131877601146698,
0.13081204891204834,
0.12979847192764282,
0.12977370619773865,
0.12581117451190948,
0.12563960254192352,
0.1246732771396637,
0.12439661473035812,
0.12407559156417847,
0.12342493236064911,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,690 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 60 | null | null | 2,260 | 4,603 | 0.081986 | N#Cc1ccc2c(c1)OCCCN2 | 0.143645 | [
"N#Cc1ccc2c(c1)OCCCN2",
"CNc1cc(O)c2ncccc2c1",
"N#Cc1ccc2c(c1)NCCCO2",
"NCc1cc(O)c2cnccc2c1",
"Cc1cc(C#N)c2c(c1)OCCN2",
"NCc1cc(O)c2ncccc2c1",
"NCc1cc(O)c2cccnc2c1",
"N#Cc1ccc2c(c1)OCCNC2",
"N#Cc1cccc2c1OCCCN2",
"OCC#Cc1ccc(C2CC2)nn1",
"N#CCc1ccc2c(c1)OCCN2",
"N#Cc1ccc2c(n1)CCCC2O",
"N#Cc1cc... | [
0.1436445564031601,
0.14100106060504913,
0.1402912437915802,
0.13991814851760864,
0.1391610950231552,
0.13858827948570251,
0.13822732865810394,
0.13797827064990997,
0.1373061239719391,
0.13433989882469177,
0.13373249769210815,
0.1330775022506714,
0.13302139937877655,
0.13277116417884827,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,691 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 20 | null | null | 197 | 4,603 | 0.063696 | ON1CCc2ccc3[nH]ccc3c21 | 0.097086 | [
"ON1CCc2ccc3[nH]ccc3c21",
"NC(=O)c1cc2ccccc2cn1.[HH]",
"CN1C(=O)C2NCc3cccc1c32",
"C=C1c2ccccc2NC(=O)N1C",
"C1=NOC2NCc3ccccc3C12",
"Cc1c(C=O)n(C)c2ncccc12",
"C1=NN2c3ccccc3COC2C1",
"COc1nc2ncccc2cc1C",
"OC1(c2ccccn2)C=CC=CN1",
"O=C1CC2CNc3ccccc3N12",
"O=C1NCc2ccc3c(c21)CCN3",
"OC1=CCN2c3ccccc3N... | [
0.09708566963672638,
0.09471279382705688,
0.08953029662370682,
0.08939826488494873,
0.08829724788665771,
0.08796457946300507,
0.08762487769126892,
0.08694624155759811,
0.08652941882610321,
0.0864892229437828,
0.0864114761352539,
0.08638590574264526,
0.08604668825864792,
0.08539728820323944... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,692 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 45 | null | null | 695 | 4,603 | 0.115521 | Cc1cc2ccncc2n(C)c1=O | 0.145715 | [
"Cc1cc2ccncc2n(C)c1=O",
"Cc1cc2cnccc2n(C)c1=O",
"CNc1cc(O)c2ncccc2c1",
"Cc1cc(N)c2ccc(O)cc2n1",
"COc1cc(N)c2ccncc2c1",
"Cc1ccc2cnn(C)c(=O)c2c1",
"Cc1cc2cccnc2n(C)c1=O",
"Cc1cc2ccncc2c(=O)n1C",
"Cc1cc(C=O)c2c(cnn2C)c1",
"Cc1cc(N)c2cc(O)ccc2n1",
"CC(=O)Cc1cc2cc[nH]c2cn1",
"Cc1cnc2ccn(C)c(=O)c2c1... | [
0.1457151472568512,
0.14546912908554077,
0.1438325196504593,
0.1408987045288086,
0.1399608552455902,
0.1395615041255951,
0.13920526206493378,
0.1377403438091278,
0.13764743506908417,
0.1373736560344696,
0.13722842931747437,
0.13718891143798828,
0.13678336143493652,
0.1366642564535141,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,693 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 60 | null | null | 2,256 | 4,603 | 0.08135 | N#Cc1ccc2c(c1)OCCCN2 | 0.14316 | [
"N#Cc1ccc2c(c1)OCCCN2",
"CNc1cc(O)c2ncccc2c1",
"N#Cc1ccc2c(c1)NCCCO2",
"NCc1cc(O)c2cnccc2c1",
"Cc1cc(C#N)c2c(c1)OCCN2",
"NCc1cc(O)c2ncccc2c1",
"NCc1cc(O)c2cccnc2c1",
"N#Cc1ccc2c(c1)OCCNC2",
"N#Cc1cccc2c1OCCCN2",
"OCC#Cc1ccc(C2CC2)nn1",
"N#CCc1ccc2c(c1)OCCN2",
"N#Cc1ccc(N)c(OC2CC2)c1",
"N#Cc1... | [
0.1431596577167511,
0.14044570922851562,
0.13964048027992249,
0.13944733142852783,
0.13876256346702576,
0.13812199234962463,
0.13777905702590942,
0.13724324107170105,
0.13668666779994965,
0.1336270570755005,
0.13307921588420868,
0.13261821866035461,
0.13248521089553833,
0.1322748214006424,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,694 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 20 | null | null | 197 | 4,603 | 0.062759 | ON1CCc2ccc3[nH]ccc3c21 | 0.096798 | [
"ON1CCc2ccc3[nH]ccc3c21",
"NC(=O)c1cc2ccccc2cn1.[HH]",
"C=C1c2ccccc2NC(=O)N1C",
"CN1C(=O)C2NCc3cccc1c32",
"C1=NOC2NCc3ccccc3C12",
"Cc1c(C=O)n(C)c2ncccc12",
"O=C1CC2CNc3ccccc3N12",
"C1=NN2c3ccccc3COC2C1",
"O=C1NCc2ccc3c(c21)CCN3",
"COc1nc2ncccc2cc1C",
"OC1=CCN2c3ccccc3NC12",
"NN1C(=O)CC=Cc2cccc... | [
0.09679801762104034,
0.0939180999994278,
0.08883620798587799,
0.08864246308803558,
0.08760152012109756,
0.08708366751670837,
0.08642301708459854,
0.08640588074922562,
0.0863908976316452,
0.08595578372478485,
0.08592744171619415,
0.08554022014141083,
0.08546444773674011,
0.08533668518066406... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,695 | test | CC1=NN(c2ccccc2)C(=O)C1 | [M+H]+ | null | null | 175.08659 | 45 | null | null | 693 | 4,603 | 0.115285 | Cc1cc2ccncc2n(C)c1=O | 0.145497 | [
"Cc1cc2ccncc2n(C)c1=O",
"Cc1cc2cnccc2n(C)c1=O",
"CNc1cc(O)c2ncccc2c1",
"Cc1cc(N)c2ccc(O)cc2n1",
"COc1cc(N)c2ccncc2c1",
"Cc1ccc2cnn(C)c(=O)c2c1",
"Cc1cc2cccnc2n(C)c1=O",
"Cc1cc2ccncc2c(=O)n1C",
"Cc1cc(C=O)c2c(cnn2C)c1",
"Cc1cc(N)c2cc(O)ccc2n1",
"CC(=O)Cc1cc2cc[nH]c2cn1",
"Cc1cnc2ccn(C)c(=O)c2c1... | [
0.1454973816871643,
0.14524106681346893,
0.14358939230442047,
0.14069052040576935,
0.1397225558757782,
0.1394699215888977,
0.13901203870773315,
0.1376093029975891,
0.137490376830101,
0.13711223006248474,
0.13711042702198029,
0.13700523972511292,
0.1366153359413147,
0.13653069734573364,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,696 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M-H]- | null | null | 173.07204 | 30 | null | null | 451 | 4,603 | 0.142058 | O=NCCc1cc2ccccc2[nH]1 | 0.17627 | [
"O=NCCc1cc2ccccc2[nH]1",
"O=CNCc1cc2ccccc2[nH]1",
"C#C.CNc1nc2ccccc2o1",
"OCC=Cc1ccn2ccnc2c1",
"N#Cc1ccc(N)cc1OC1CC1",
"Cc1cc(C#N)ncc1OC1CC1",
"N#Cc1ccc(C=O)n1CC1CC1",
"N#Cc1cc(N)ccc1OC1CC1",
"N#Cc1ccn(CC2CC2)c(=O)c1",
"OCC=Cc1cn2ccccc2n1",
"Cc1cnc(C#N)cc1OC1CC1",
"O=CCCc1cc2ccncc2[nH]1",
"N... | [
0.1762697696685791,
0.17016032338142395,
0.1692069172859192,
0.16818970441818237,
0.16795380413532257,
0.1671391725540161,
0.1667361557483673,
0.16663596034049988,
0.1656443029642105,
0.16408324241638184,
0.1639811396598816,
0.16392424702644348,
0.1638059914112091,
0.1634466052055359,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,697 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M-H]- | null | null | 173.07204 | 30 | null | null | 757 | 4,603 | 0.127629 | O=NCCc1cc2ccccc2[nH]1 | 0.166915 | [
"O=NCCc1cc2ccccc2[nH]1",
"O=CNCc1cc2ccccc2[nH]1",
"C#C.CNc1nc2ccccc2o1",
"O=CCCc1ccc2nc[nH]c2c1",
"O=CCCc1ccc2cn[nH]c2c1",
"N#Cc1ccn(CC2CC2)c(=O)c1",
"O=CCCc1cc2ccncc2[nH]1",
"N#CC1(C(=O)c2ccc[nH]2)CCC1",
"CC(N=O)c1cc2ccccc2[nH]1",
"N#Cc1ccc(N)cc1OC1CC1",
"O=CCCc1ccc2[nH]ncc2c1",
"OCC=Cc1ccc2n... | [
0.16691471636295319,
0.16020801663398743,
0.15760937333106995,
0.1563909649848938,
0.15497669577598572,
0.15418073534965515,
0.1533803641796112,
0.153377503156662,
0.15213358402252197,
0.15188944339752197,
0.15176397562026978,
0.1509893238544464,
0.15094399452209473,
0.15079990029335022,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,698 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M-H]- | null | null | 173.07204 | 20 | null | null | 1,120 | 4,603 | 0.116623 | O=NCCc1cc2ccccc2[nH]1 | 0.157921 | [
"O=NCCc1cc2ccccc2[nH]1",
"O=CNCc1cc2ccccc2[nH]1",
"O=CCCc1ccc2nc[nH]c2c1",
"O=CCCc1ccc2cn[nH]c2c1",
"C#C.CNc1nc2ccccc2o1",
"N#CC1(C(=O)c2ccc[nH]2)CCC1",
"Cc1ccc2ncccc2c1.N=O",
"CC(N=O)c1cc2ccccc2[nH]1",
"N#Cc1ccn(CC2CC2)c(=O)c1",
"O=CCCc1ccc2[nH]ncc2c1",
"O=CCCc1cc2ccncc2[nH]1",
"N#CC1(C(=O)c2... | [
0.15792113542556763,
0.15074191987514496,
0.1497446447610855,
0.1485958844423294,
0.14845307171344757,
0.14624474942684174,
0.14599326252937317,
0.14546337723731995,
0.14488112926483154,
0.1445387750864029,
0.14402548968791962,
0.14297859370708466,
0.14200147986412048,
0.1418634057044983,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,699 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M-H]- | null | null | 173.07204 | 60 | null | null | 360 | 4,603 | 0.149499 | O=NCCc1cc2ccccc2[nH]1 | 0.185362 | [
"O=NCCc1cc2ccccc2[nH]1",
"O=CNCc1cc2ccccc2[nH]1",
"OCC=Cc1ccn2ccnc2c1",
"N#Cc1ccc(C=O)n1CC1CC1",
"Cc1cc(C#N)ncc1OC1CC1",
"N#Cc1ccc(N)cc1OC1CC1",
"N#Cc1cc(N)ccc1OC1CC1",
"N#Cc1cccnc1OC1CCC1",
"C#C.CNc1nc2ccccc2o1",
"N#Cc1ncccc1OC1CCC1",
"O=CCCc1cc2ccncc2[nH]1",
"OCC=Cc1cn2ccccc2n1",
"Cc1cnc(C... | [
0.1853620409965515,
0.18005695939064026,
0.17737649381160736,
0.1772414743900299,
0.1766192466020584,
0.17626067996025085,
0.17616038024425507,
0.17488732933998108,
0.1738249957561493,
0.17308592796325684,
0.17300328612327576,
0.1725616455078125,
0.17225365340709686,
0.17223194241523743,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,700 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M-H]- | null | null | 173.07204 | 30 | null | null | 426 | 4,603 | 0.143568 | O=NCCc1cc2ccccc2[nH]1 | 0.176716 | [
"O=NCCc1cc2ccccc2[nH]1",
"O=CNCc1cc2ccccc2[nH]1",
"OCC=Cc1ccn2ccnc2c1",
"C#C.CNc1nc2ccccc2o1",
"N#Cc1ccc(N)cc1OC1CC1",
"N#Cc1ccc(C=O)n1CC1CC1",
"N#Cc1cc(N)ccc1OC1CC1",
"Cc1cc(C#N)ncc1OC1CC1",
"N#Cc1ccn(CC2CC2)c(=O)c1",
"OCC=Cc1cn2ccccc2n1",
"OCC=Cc1ccc2nc[nH]c2c1",
"N#Cc1cccnc1OC1CCC1",
"N#C... | [
0.1767157018184662,
0.1708708256483078,
0.17056594789028168,
0.170124351978302,
0.16841435432434082,
0.16770324110984802,
0.1673640012741089,
0.16726630926132202,
0.16645139455795288,
0.165973961353302,
0.16455432772636414,
0.1643737554550171,
0.16401657462120056,
0.16400016844272614,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,701 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M-H]- | null | null | 173.07204 | 45 | null | null | 363 | 4,603 | 0.149929 | O=NCCc1cc2ccccc2[nH]1 | 0.185401 | [
"O=NCCc1cc2ccccc2[nH]1",
"O=CNCc1cc2ccccc2[nH]1",
"OCC=Cc1ccn2ccnc2c1",
"N#Cc1ccc(C=O)n1CC1CC1",
"Cc1cc(C#N)ncc1OC1CC1",
"N#Cc1ccc(N)cc1OC1CC1",
"N#Cc1cc(N)ccc1OC1CC1",
"N#Cc1cccnc1OC1CCC1",
"C#C.CNc1nc2ccccc2o1",
"N#Cc1ncccc1OC1CCC1",
"OCC=Cc1cn2ccccc2n1",
"O=CCCc1cc2ccncc2[nH]1",
"Cc1cnc(C... | [
0.18540075421333313,
0.18008114397525787,
0.17796678841114044,
0.17754021286964417,
0.17681884765625,
0.1765572726726532,
0.17643038928508759,
0.17509472370147705,
0.17439588904380798,
0.17346593737602234,
0.1730617880821228,
0.17290809750556946,
0.1725216954946518,
0.17251013219356537,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,702 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M-H]- | null | null | 173.07204 | 20 | null | null | 1,159 | 4,603 | 0.117068 | O=NCCc1cc2ccccc2[nH]1 | 0.157805 | [
"O=NCCc1cc2ccccc2[nH]1",
"O=CNCc1cc2ccccc2[nH]1",
"O=CCCc1ccc2nc[nH]c2c1",
"C#C.CNc1nc2ccccc2o1",
"O=CCCc1ccc2cn[nH]c2c1",
"N#CC1(C(=O)c2ccc[nH]2)CCC1",
"Cc1ccc2ncccc2c1.N=O",
"CC(N=O)c1cc2ccccc2[nH]1",
"N#Cc1ccn(CC2CC2)c(=O)c1",
"O=CCCc1ccc2[nH]ncc2c1",
"N#CC1(C(=O)c2cc[nH]c2)CCC1",
"O=CCCc1c... | [
0.15780538320541382,
0.1506265550851822,
0.14946645498275757,
0.149170383810997,
0.14822596311569214,
0.1469438523054123,
0.1466185599565506,
0.14629924297332764,
0.1454012095928192,
0.14393867552280426,
0.14388291537761688,
0.1435607373714447,
0.14294874668121338,
0.1423042118549347,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,703 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M-H]- | null | null | 173.07204 | 60 | null | null | 364 | 4,603 | 0.150261 | O=NCCc1cc2ccccc2[nH]1 | 0.185481 | [
"O=NCCc1cc2ccccc2[nH]1",
"O=CNCc1cc2ccccc2[nH]1",
"OCC=Cc1ccn2ccnc2c1",
"N#Cc1ccc(C=O)n1CC1CC1",
"Cc1cc(C#N)ncc1OC1CC1",
"N#Cc1ccc(N)cc1OC1CC1",
"N#Cc1cc(N)ccc1OC1CC1",
"N#Cc1cccnc1OC1CCC1",
"C#C.CNc1nc2ccccc2o1",
"N#Cc1ncccc1OC1CCC1",
"OCC=Cc1cn2ccccc2n1",
"O=CCCc1cc2ccncc2[nH]1",
"Cc1cnc(C... | [
0.18548065423965454,
0.1801733821630478,
0.17839619517326355,
0.1776740998029709,
0.17686031758785248,
0.17665109038352966,
0.17651766538619995,
0.1750922054052353,
0.1748211681842804,
0.17363595962524414,
0.17340800166130066,
0.1728147566318512,
0.1726135015487671,
0.17258340120315552,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,704 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M+H]+ | null | null | 175.08659 | 20 | null | null | 442 | 4,603 | 0.141423 | OCC=Cc1ccn2ccnc2c1 | 0.169814 | [
"OCC=Cc1ccn2ccnc2c1",
"CON=Cc1cc2ccccc2[nH]1",
"CC(=O)N1C=Nc2ccccc2C1",
"OCC=Cc1cn2ccccc2n1",
"N#CN1CCOc2ccccc2C1",
"C#C.CNc1nc2ccccc2o1",
"N#CNCC1Cc2ccccc2O1",
"O=NCCc1cc2ccccc2[nH]1",
"N#CCNc1ccc2c(c1)CCO2",
"CN1N=Cc2ccccc2CC1=O",
"C1=CCNC(Oc2ccccn2)=C1",
"O=Cc1cccnc1N1CC=CC1",
"O=CNN=C1Cc... | [
0.16981364786624908,
0.16328555345535278,
0.16324350237846375,
0.163163423538208,
0.16245102882385254,
0.16229277849197388,
0.161934033036232,
0.1618404984474182,
0.16177013516426086,
0.16143818199634552,
0.16133317351341248,
0.16095852851867676,
0.16072773933410645,
0.1604417860507965,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,705 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M+H]+ | null | null | 175.08659 | 20 | null | null | 836 | 4,603 | 0.129251 | N#CN1CCOc2ccccc2C1 | 0.1624 | [
"N#CN1CCOc2ccccc2C1",
"OCC=Cc1ccn2ccnc2c1",
"N#CNCC1Cc2ccccc2O1",
"C1=CNC(Oc2ccccn2)C=C1",
"OCC=Cc1cn2ccccc2n1",
"N#CCNc1ccc2c(c1)CCO2",
"N#Cc1ccn(CC2CC2)c(=O)c1",
"C#C.CNc1nc2ccccc2o1",
"N#CN1CCc2c(O)cccc2C1",
"CNc1ccc(C2CO2)cc1C#N",
"N#Cc1ccccc1OC1CNC1",
"O=NCCc1cc2ccccc2[nH]1",
"N#Cc1ccc(... | [
0.1624000072479248,
0.16202709078788757,
0.16053175926208496,
0.15836101770401,
0.15819139778614044,
0.157923623919487,
0.1579229086637497,
0.15777570009231567,
0.15776734054088593,
0.15754465758800507,
0.15582096576690674,
0.1553257256746292,
0.15530599653720856,
0.15498501062393188,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,706 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M+H]+ | null | null | 175.08659 | 60 | null | null | 573 | 4,603 | 0.142517 | O=NCCc1cc2ccccc2[nH]1 | 0.168821 | [
"O=NCCc1cc2ccccc2[nH]1",
"C#C.CNc1nc2ccccc2o1",
"N#Cc1ccc(N)cc1OC1CC1",
"N#Cc1ccn(CC2CC2)c(=O)c1",
"N#Cc1cc(N)ccc1OC1CC1",
"Cc1cc(C#N)ncc1OC1CC1",
"N#Cc1ccc(C=O)n1CC1CC1",
"Cc1cnc(C#N)cc1OC1CC1",
"CC(N=O)c1cc2ccccc2[nH]1",
"OCC=Cc1ccn2ccnc2c1",
"N#Cc1cccc(OC2CCC2)n1",
"CN(O)c1cnc2ccccc2c1",
... | [
0.16882102191448212,
0.1673644781112671,
0.16676539182662964,
0.16545383632183075,
0.16527318954467773,
0.16519594192504883,
0.16503095626831055,
0.1645997017621994,
0.1642928272485733,
0.1639638990163803,
0.16377393901348114,
0.16359807550907135,
0.16356401145458221,
0.16350513696670532,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,707 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M+H]+ | null | null | 175.08659 | 15 | null | null | 1,188 | 4,603 | 0.111696 | N#CN1CCOc2ccccc2C1 | 0.163951 | [
"N#CN1CCOc2ccccc2C1",
"O=NCCc1cc2ccccc2[nH]1",
"N#CNCC1Cc2ccccc2O1",
"N#Cc1ccccc1OC1CNC1",
"OCC=Cc1ccn2ccnc2c1",
"OCC=Cc1cn2ccccc2n1",
"N#CN1CCc2c(O)cccc2C1",
"N#CCN1COc2ccccc2C1",
"N#Cc1ccn(CC2CC2)c(=O)c1",
"N#Cc1cccn1CC(=O)C1CC1",
"N#CN(c1ccccc1)C1COC1",
"N#Cc1ccccc1NC1COC1",
"N#CCNc1ccc2c... | [
0.16395129263401031,
0.15889763832092285,
0.15809154510498047,
0.15705619752407074,
0.15659934282302856,
0.1561785340309143,
0.1554570198059082,
0.15419486165046692,
0.15403826534748077,
0.15312924981117249,
0.15251272916793823,
0.1515139937400818,
0.15139183402061462,
0.15115420520305634,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,708 | test | CNC(=O)c1cc2ccccc2[nH]1 | [M+H]+ | null | null | 175.08659 | 20 | null | null | 1,382 | 4,603 | 0.113583 | N#CN1CCOc2ccccc2C1 | 0.168416 | [
"N#CN1CCOc2ccccc2C1",
"N#Cc1ccccc1OC1CNC1",
"O=NCCc1cc2ccccc2[nH]1",
"N#CN1CCc2c(O)cccc2C1",
"N#CNCC1Cc2ccccc2O1",
"OCC=Cc1cn2ccccc2n1",
"N#Cc1ccn(CC2CC2)c(=O)c1",
"OCC=Cc1ccn2ccnc2c1",
"N#CN(c1ccccc1)C1COC1",
"N#Cc1ccccc1NC1COC1",
"N#CCN1COc2ccccc2C1",
"OCC#Cc1ccc(C2CC2)nn1",
"N#Cc1cc(N)ccc... | [
0.16841599345207214,
0.16499044001102448,
0.16292497515678406,
0.16161473095417023,
0.16152139008045197,
0.16105516254901886,
0.16067741811275482,
0.16040536761283875,
0.16034412384033203,
0.15996548533439636,
0.1592732071876526,
0.15919995307922363,
0.15877173840999603,
0.1579149663448333... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,709 | test | Cc1nnc(SCC#CCSc2nnc(C)s2)s1 | [M+H]+ | null | null | 314.98611 | 20 | null | null | 3 | 9 | 0.081429 | CC1=NC(=CC(=S)N1)SSC2=CC(=S)NC(=N2)C | 0.102144 | [
"CC1=NC(=CC(=S)N1)SSC2=CC(=S)NC(=N2)C",
"C1=CNC(=C1)N(C(=S)S)N(C2=CC=CN2)C(=S)S",
"Cc1nnc(SCC#CCSc2nnc(C)s2)s1",
"CC1=CC=NN1C(=S)SSC(=S)N2C(=CC=N2)C",
"C1=CN=C(N=C1)SSCCSSC2=NC=CC=N2",
"CC1=NN(C=C1)C(=S)SSC(=S)N2C=CC(=N2)C",
"CC1=CN(N=C1)C(=S)SSC(=S)N2C=C(C=N2)C",
"CSC1=NC2=C(S1)CC3=C(N=CN2)N=C(S3)SC"... | [
0.10214446485042572,
0.08207490295171738,
0.08142884075641632,
0.07318387925624847,
0.07315612584352493,
0.0647692158818245,
0.06120828911662102,
0.054092634469270706,
0.043633926659822464
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,710 | test | Cc1nnc(SCC#CCSc2nnc(C)s2)s1 | [M+H]+ | null | null | 314.98611 | 20 | null | null | 2 | 9 | 0.081605 | CC1=NC(=CC(=S)N1)SSC2=CC(=S)NC(=N2)C | 0.102597 | [
"CC1=NC(=CC(=S)N1)SSC2=CC(=S)NC(=N2)C",
"Cc1nnc(SCC#CCSc2nnc(C)s2)s1",
"C1=CNC(=C1)N(C(=S)S)N(C2=CC=CN2)C(=S)S",
"C1=CN=C(N=C1)SSCCSSC2=NC=CC=N2",
"CC1=CC=NN1C(=S)SSC(=S)N2C(=CC=N2)C",
"CC1=NN(C=C1)C(=S)SSC(=S)N2C=CC(=N2)C",
"CC1=CN(N=C1)C(=S)SSC(=S)N2C=C(C=N2)C",
"CSC1=NC2=C(S1)CC3=C(N=CN2)N=C(S3)SC"... | [
0.10259702056646347,
0.08160455524921417,
0.08156578242778778,
0.07456232607364655,
0.07241228967905045,
0.06413687765598297,
0.060360901057720184,
0.052924349904060364,
0.04425396770238876
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,711 | test | Cc1nnc(SCC#CCSc2nnc(C)s2)s1 | [M+H]+ | null | null | 314.98611 | 60 | null | null | 3 | 9 | 0.093099 | CC1=NC(=CC(=S)N1)SSC2=CC(=S)NC(=N2)C | 0.116204 | [
"CC1=NC(=CC(=S)N1)SSC2=CC(=S)NC(=N2)C",
"C1=CN=C(N=C1)SSCCSSC2=NC=CC=N2",
"Cc1nnc(SCC#CCSc2nnc(C)s2)s1",
"CC1=CC=NN1C(=S)SSC(=S)N2C(=CC=N2)C",
"CC1=NN(C=C1)C(=S)SSC(=S)N2C=CC(=N2)C",
"CC1=CN(N=C1)C(=S)SSC(=S)N2C=C(C=N2)C",
"C1=CNC(=C1)N(C(=S)S)N(C2=CC=CN2)C(=S)S",
"CC1=NN=C(S1)SCC#CCSC2=NN=C(S2)C",
... | [
0.11620396375656128,
0.11584777384996414,
0.09309906512498856,
0.08311497420072556,
0.07661986351013184,
0.06519180536270142,
0.06428442895412445,
0.059513311833143234,
0.041388437151908875
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,712 | test | Cc1nnc(SCC#CCSc2nnc(C)s2)s1 | [M+H]+ | null | null | 314.98611 | 15 | null | null | 3 | 9 | 0.063727 | CC1=NC(=CC(=S)N1)SSC2=CC(=S)NC(=N2)C | 0.076835 | [
"CC1=NC(=CC(=S)N1)SSC2=CC(=S)NC(=N2)C",
"C1=CNC(=C1)N(C(=S)S)N(C2=CC=CN2)C(=S)S",
"Cc1nnc(SCC#CCSc2nnc(C)s2)s1",
"CC1=CC=NN1C(=S)SSC(=S)N2C(=CC=N2)C",
"CC1=CN(N=C1)C(=S)SSC(=S)N2C=C(C=N2)C",
"CC1=NN(C=C1)C(=S)SSC(=S)N2C=CC(=N2)C",
"C1=CN=C(N=C1)SSCCSSC2=NC=CC=N2",
"CSC1=NC2=C(S1)CC3=C(N=CN2)N=C(S3)SC"... | [
0.07683473080396652,
0.07321300357580185,
0.06372740864753723,
0.05127184838056564,
0.04322562366724014,
0.04039161279797554,
0.03921465203166008,
0.036873020231723785,
0.02603892795741558
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,713 | test | Cc1nnc(SCC#CCSc2nnc(C)s2)s1 | [M+H]+ | null | null | 314.98611 | 20 | null | null | 3 | 9 | 0.067372 | CC1=NC(=CC(=S)N1)SSC2=CC(=S)NC(=N2)C | 0.081578 | [
"CC1=NC(=CC(=S)N1)SSC2=CC(=S)NC(=N2)C",
"C1=CNC(=C1)N(C(=S)S)N(C2=CC=CN2)C(=S)S",
"Cc1nnc(SCC#CCSc2nnc(C)s2)s1",
"CC1=CC=NN1C(=S)SSC(=S)N2C(=CC=N2)C",
"CC1=CN(N=C1)C(=S)SSC(=S)N2C=C(C=N2)C",
"C1=CN=C(N=C1)SSCCSSC2=NC=CC=N2",
"CC1=NN(C=C1)C(=S)SSC(=S)N2C=CC(=N2)C",
"CSC1=NC2=C(S1)CC3=C(N=CN2)N=C(S3)SC"... | [
0.08157826960086823,
0.07510402798652649,
0.06737236678600311,
0.05483011156320572,
0.046370163559913635,
0.04483397677540779,
0.04424673318862915,
0.03974952921271324,
0.029281355440616608
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,714 | test | COCCn1cc(-c2cc(Br)cnc2)nn1 | [M+H]+ | null | null | 283.0189 | 20 | null | null | 52 | 964 | 0.066915 | C1=C(C(=O)C(N=C1)CCCBr)N2C=NC=N2 | 0.089031 | [
"C1=C(C(=O)C(N=C1)CCCBr)N2C=NC=N2",
"C1=CN2C(=C(C=N2)C(=O)NCCCBr)C=N1",
"CNCCC1=NC(=NO1)C2=C(C=CC=N2)Br",
"CC(C)NC(=O)C1=C2C=C(C=NC2=NN1)Br",
"C1=CC(=C(C=C1NCCNC(=O)N)Br)C#N",
"CC1=C(C(=NN1)N2CC(CC2=O)CBr)C#N",
"CCCNC(=O)C1=NN2C=C(C=NC2=C1)Br",
"CC1=C(N2C=C(C(=C(C2=N1)Br)N)C(=O)N)C",
"C1C(C(=NN)NNC1... | [
0.08903083205223083,
0.0886719673871994,
0.08166657388210297,
0.08028530329465866,
0.08006623387336731,
0.07987417280673981,
0.07947531342506409,
0.0785740315914154,
0.07801677286624908,
0.07768744975328445,
0.0769842192530632,
0.0766804963350296,
0.07622355222702026,
0.07587362825870514,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,715 | test | COCCn1cc(-c2cc(Br)cnc2)nn1 | [M+H]+ | null | null | 283.0189 | 20 | null | null | 55 | 964 | 0.058928 | C1=CN2C(=C(C=N2)C(=O)NCCCBr)C=N1 | 0.077232 | [
"C1=CN2C(=C(C=N2)C(=O)NCCCBr)C=N1",
"C1=C(C(=O)C(N=C1)CCCBr)N2C=NC=N2",
"C1=CC(=C(C=C1NCCNC(=O)N)Br)C#N",
"CC(C)NC(=O)C1=C2C=C(C=NC2=NN1)Br",
"CNCCC1=NC(=NO1)C2=C(C=CC=N2)Br",
"CC1=C(N2C=C(C(=C(C2=N1)Br)N)C(=O)N)C",
"CC1=C(N(N=C1C)C2=C(C(=O)NC=N2)Br)C",
"CCCNC(=O)C1=NN2C=C(C=NC2=C1)Br",
"CCNC(=O)C1=... | [
0.07723192125558853,
0.07695519179105759,
0.0745934396982193,
0.07379606366157532,
0.07331482321023941,
0.07244269549846649,
0.0717482939362526,
0.07103700935840607,
0.07074236869812012,
0.06991513073444366,
0.06945179402828217,
0.06930401921272278,
0.06926180422306061,
0.06896951794624329... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,716 | test | COCCn1cc(-c2cc(Br)cnc2)nn1 | [M+H]+ | null | null | 283.0189 | 60 | null | null | 53 | 964 | 0.079082 | C1=C(C(=O)C(N=C1)CCCBr)N2C=NC=N2 | 0.113748 | [
"C1=C(C(=O)C(N=C1)CCCBr)N2C=NC=N2",
"C1=CN2C(=C(C=N2)C(=O)NCCCBr)C=N1",
"CC1=C(C(=NN1)N2CC(CC2=O)CBr)C#N",
"CN(CCBr)C(=O)C1=C2C=NC=CN2N=C1",
"CNCCC1=NC(=NO1)C2=C(C=CC=N2)Br",
"CCCNC(=O)C1=NN2C=C(C=NC2=C1)Br",
"C1=C(C=NC=C1Br)CNCCC2=NC=NO2",
"CN1C=CC(=N1)NN2C=C(C=CC2=O)CBr",
"C1C(C(=NN)NNC1=O)C2=CC=C... | [
0.11374783515930176,
0.11080007255077362,
0.10168828815221786,
0.09802301228046417,
0.09645864367485046,
0.09548228979110718,
0.0945344790816307,
0.09261796623468399,
0.09115899354219437,
0.09094884991645813,
0.09005468338727951,
0.08978895843029022,
0.08927026391029358,
0.0889816284179687... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,717 | test | COCCn1cc(-c2cc(Br)cnc2)nn1 | [M+H]+ | null | null | 283.0189 | 30 | null | null | 97 | 964 | 0.038412 | C1=CC(=C(C=C1NCCNC(=O)N)Br)C#N | 0.073355 | [
"C1=CC(=C(C=C1NCCNC(=O)N)Br)C#N",
"CN(C)C1=C(C=C(C=N1)Br)C(=O)NCC#N",
"C1=CC(=C(C=C1Br)C#N)NCCNC(=O)N",
"C1=CC(=C(C=C1Br)NCCNC(=O)N)C#N",
"C1=CC(=C(C=C1C#N)Br)NCCNC(=O)N",
"C1=CC(=C(C=C1C#N)Br)NCC(C(=O)N)N",
"CCC(C(=O)N)NC1=CC(=C(N=C1)C#N)Br",
"C1=CC(=C(C=C1Br)C#N)NCC(C(=O)N)N",
"CC1=C(C=C(C=C1)C(=O... | [
0.07335461676120758,
0.06586271524429321,
0.06481148302555084,
0.06460769474506378,
0.06389785557985306,
0.06245806813240051,
0.061775486916303635,
0.06118437647819519,
0.06062467396259308,
0.059754155576229095,
0.05847081169486046,
0.05796638876199722,
0.05795922875404358,
0.0574212409555... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,718 | test | COCCn1cc(-c2cc(Br)cnc2)nn1 | [M+H]+ | null | null | 283.0189 | 20 | null | null | 71 | 964 | 0.043589 | CC1=C(N(N=C1C)C2=C(C(=O)NC=N2)Br)C | 0.062196 | [
"CC1=C(N(N=C1C)C2=C(C(=O)NC=N2)Br)C",
"CC1=C(N2C=C(C(=C(C2=N1)Br)N)C(=O)N)C",
"CC(C)NC(=O)C1=C2C=C(C=NC2=NN1)Br",
"C1=CC(=C(C=C1NCCNC(=O)N)Br)C#N",
"CC(C)C1=NC(=C2N1C(=CN=C2N)C=O)Br",
"CCNC(=O)C1=C(N2C=CC=C(C2=N1)Br)N",
"CC1=NC=C(C(=O)N1CCN2C=CC=N2)Br",
"CNCCC1=NC(=NO1)C2=C(C=CC=N2)Br",
"CCN1C(=O)C(... | [
0.062195755541324615,
0.06151241809129715,
0.060070183128118515,
0.05963902547955513,
0.05856361985206604,
0.05722885578870773,
0.05693181976675987,
0.055989522486925125,
0.0553458072245121,
0.05504738166928291,
0.05493089556694031,
0.054825037717819214,
0.05374350771307945,
0.053726539015... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,719 | test | COCCn1cc(-c2cc(Br)cnc2)nn1 | [M+H]+ | null | null | 283.0189 | 60 | null | null | 53 | 964 | 0.079083 | C1=C(C(=O)C(N=C1)CCCBr)N2C=NC=N2 | 0.113748 | [
"C1=C(C(=O)C(N=C1)CCCBr)N2C=NC=N2",
"C1=CN2C(=C(C=N2)C(=O)NCCCBr)C=N1",
"CC1=C(C(=NN1)N2CC(CC2=O)CBr)C#N",
"CN(CCBr)C(=O)C1=C2C=NC=CN2N=C1",
"CNCCC1=NC(=NO1)C2=C(C=CC=N2)Br",
"CCCNC(=O)C1=NN2C=C(C=NC2=C1)Br",
"C1=C(C=NC=C1Br)CNCCC2=NC=NO2",
"CN1C=CC(=N1)NN2C=C(C=CC2=O)CBr",
"C1C(C(=NN)NNC1=O)C2=CC=C... | [
0.1137482076883316,
0.1108003631234169,
0.10168872773647308,
0.09802325814962387,
0.09645970165729523,
0.09548303484916687,
0.09453524649143219,
0.09261885285377502,
0.09115948528051376,
0.09094975888729095,
0.09005531668663025,
0.08978965878486633,
0.08927066624164581,
0.08898245543241501... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,720 | test | COCCn1cc(-c2cc(Br)cnc2)nn1 | [M+H]+ | null | null | 283.0189 | 30 | null | null | 97 | 964 | 0.03841 | C1=CC(=C(C=C1NCCNC(=O)N)Br)C#N | 0.07271 | [
"C1=CC(=C(C=C1NCCNC(=O)N)Br)C#N",
"CN(C)C1=C(C=C(C=N1)Br)C(=O)NCC#N",
"C1=CC(=C(C=C1Br)C#N)NCCNC(=O)N",
"C1=CC(=C(C=C1Br)NCCNC(=O)N)C#N",
"C1=CC(=C(C=C1C#N)Br)NCCNC(=O)N",
"C1=CC(=C(C=C1C#N)Br)NCC(C(=O)N)N",
"CCC(C(=O)N)NC1=CC(=C(N=C1)C#N)Br",
"C1=CC(=C(C=C1Br)C#N)NCC(C(=O)N)N",
"CC1=C(C=C(C=C1)C(=O... | [
0.07271003723144531,
0.06531738489866257,
0.06418121606111526,
0.0639757513999939,
0.06325722485780716,
0.06188516318798065,
0.061193373054265976,
0.0606226809322834,
0.06002335250377655,
0.059075988829135895,
0.05826294794678688,
0.057953719049692154,
0.057346493005752563,
0.0573172420263... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,721 | test | COCCn1cc(-c2cc(Br)cnc2)nn1 | [M+H]+ | null | null | 283.0189 | 20 | null | null | 71 | 964 | 0.043595 | CC1=C(N(N=C1C)C2=C(C(=O)NC=N2)Br)C | 0.062205 | [
"CC1=C(N(N=C1C)C2=C(C(=O)NC=N2)Br)C",
"CC1=C(N2C=C(C(=C(C2=N1)Br)N)C(=O)N)C",
"CC(C)NC(=O)C1=C2C=C(C=NC2=NN1)Br",
"C1=CC(=C(C=C1NCCNC(=O)N)Br)C#N",
"CC(C)C1=NC(=C2N1C(=CN=C2N)C=O)Br",
"CCNC(=O)C1=C(N2C=CC=C(C2=N1)Br)N",
"CC1=NC=C(C(=O)N1CCN2C=CC=N2)Br",
"CNCCC1=NC(=NO1)C2=C(C=CC=N2)Br",
"CCN1C(=O)C(... | [
0.06220458447933197,
0.061520420014858246,
0.06007373332977295,
0.059613972902297974,
0.05857796221971512,
0.05723387748003006,
0.05693615600466728,
0.05598627030849457,
0.05534527450799942,
0.055059440433979034,
0.0549122616648674,
0.054831843823194504,
0.05373966321349144,
0.053730729967... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,722 | test | OCC1OC(n2cnc3c(Cl)ncnc32)CC1O | [M+Cl]- | null | null | 305.02137 | 20 | null | null | 116 | 298 | 0.084792 | CC1=NN(C(=C1CN2C(=O)C(=O)N(C2=O)C)Cl)C | 0.132161 | [
"CC1=NN(C(=C1CN2C(=O)C(=O)N(C2=O)C)Cl)C",
"CN1C(=O)C(=C(C=N1)NC2CCC(=O)NC2=O)Cl",
"C1CCN(C1)C(=O)NC(=O)C2=CC(=NNC2=O)Cl",
"COCCN1C=C(C=N1)N2C(=O)C=C(NC2=O)Cl",
"CC1(C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl)C",
"CC1C(=O)NC(=O)CN1C2=C(C(=NC=N2)Cl)OC",
"CC(C)C1=NC(=NO1)CN2C=C(C(=O)NC2=O)Cl",
"CN1C(=CN=C1CN2C(=O)... | [
0.1321614682674408,
0.13088345527648926,
0.13042861223220825,
0.129582941532135,
0.12779316306114197,
0.1178211197257042,
0.11652053147554398,
0.11570168286561966,
0.11537973582744598,
0.11511295288801193,
0.11498714983463287,
0.11489318311214447,
0.11455672979354858,
0.11447714269161224,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,723 | test | OCC1OC(n2cnc3c(Cl)ncnc32)CC1O | [M+Cl]- | null | null | 305.02137 | 20 | null | null | 105 | 298 | 0.070323 | CC1(C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl)C | 0.114406 | [
"CC1(C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl)C",
"CN1C(=O)C(=C(C=N1)NC2CCC(=O)NC2=O)Cl",
"COCCN1C=C(C=N1)N2C(=O)C=C(NC2=O)Cl",
"CC1=NN(C(=C1CN2C(=O)C(=O)N(C2=O)C)Cl)C",
"C1CCN(C1)C(=O)NC(=O)C2=CC(=NNC2=O)Cl",
"CN1C(=O)CCC(C1=O)NC2=C(C(=O)NC=N2)Cl",
"CCC1C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl",
"CC(C)(C)OC(=O)N1C(=... | [
0.11440597474575043,
0.11413263529539108,
0.11384208500385284,
0.11307165026664734,
0.1089782565832138,
0.10387293994426727,
0.10234258323907852,
0.10228550434112549,
0.09922351688146591,
0.0988011509180069,
0.09804695844650269,
0.09790749847888947,
0.09731785953044891,
0.09665931761264801... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,724 | test | OCC1OC(n2cnc3c(Cl)ncnc32)CC1O | [M+Cl]- | null | null | 305.02137 | 60 | null | null | 104 | 298 | 0.075672 | CN1C(=O)C(=C(C=N1)NC2CCC(=O)NC2=O)Cl | 0.12021 | [
"CN1C(=O)C(=C(C=N1)NC2CCC(=O)NC2=O)Cl",
"CC1=NN(C(=C1CN2C(=O)C(=O)N(C2=O)C)Cl)C",
"CC1(C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl)C",
"C1CCN(C1)C(=O)NC(=O)C2=CC(=NNC2=O)Cl",
"COCCN1C=C(C=N1)N2C(=O)C=C(NC2=O)Cl",
"CN1C(=O)CCC(C1=O)NC2=C(C(=O)NC=N2)Cl",
"CCC1C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl",
"CC1C(=O)NC(=O)CN1C2... | [
0.12020984292030334,
0.11967755109071732,
0.11869914084672928,
0.11840067058801651,
0.11736010015010834,
0.10675463825464249,
0.10629472136497498,
0.10525336861610413,
0.10426817834377289,
0.10379710793495178,
0.10307327657938004,
0.10280340164899826,
0.10271142423152924,
0.101485982537269... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,725 | test | OCC1OC(n2cnc3c(Cl)ncnc32)CC1O | [M+Cl]- | null | null | 305.02137 | 15 | null | null | 104 | 298 | 0.06958 | CC1(C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl)C | 0.113578 | [
"CC1(C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl)C",
"CN1C(=O)C(=C(C=N1)NC2CCC(=O)NC2=O)Cl",
"COCCN1C=C(C=N1)N2C(=O)C=C(NC2=O)Cl",
"CC1=NN(C(=C1CN2C(=O)C(=O)N(C2=O)C)Cl)C",
"C1CCN(C1)C(=O)NC(=O)C2=CC(=NNC2=O)Cl",
"CN1C(=O)CCC(C1=O)NC2=C(C(=O)NC=N2)Cl",
"CCC1C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl",
"CC(C)(C)OC(=O)N1C(=... | [
0.11357846856117249,
0.11330883204936981,
0.11255009472370148,
0.11183779686689377,
0.10816644132137299,
0.10311846435070038,
0.10164061188697815,
0.10143949091434479,
0.0984189510345459,
0.09784519672393799,
0.09720789641141891,
0.09678395092487335,
0.09631245583295822,
0.0957256704568862... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,726 | test | OCC1OC(n2cnc3c(Cl)ncnc32)CC1O | [M+Cl]- | null | null | 305.02137 | 20 | null | null | 103 | 298 | 0.073777 | CN1C(=O)C(=C(C=N1)NC2CCC(=O)NC2=O)Cl | 0.11788 | [
"CN1C(=O)C(=C(C=N1)NC2CCC(=O)NC2=O)Cl",
"CC1(C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl)C",
"CC1=NN(C(=C1CN2C(=O)C(=O)N(C2=O)C)Cl)C",
"C1CCN(C1)C(=O)NC(=O)C2=CC(=NNC2=O)Cl",
"COCCN1C=C(C=N1)N2C(=O)C=C(NC2=O)Cl",
"CN1C(=O)CCC(C1=O)NC2=C(C(=O)NC=N2)Cl",
"CCC1C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl",
"CC1C(=O)NC(=O)CN1C2... | [
0.11787975579500198,
0.11690245568752289,
0.11636856198310852,
0.11528877913951874,
0.11447449773550034,
0.10539371520280838,
0.10488561540842056,
0.10254277288913727,
0.10199525207281113,
0.1008158028125763,
0.10059931874275208,
0.10032563656568527,
0.10000587999820709,
0.0994382128119468... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,727 | test | OCC1OC(n2cnc3c(Cl)ncnc32)CC1O | [M+FA]- | null | null | 315.05017 | 20 | null | null | 120 | 298 | 0.06703 | COCCN1C=C(C=N1)N2C(=O)C=C(NC2=O)Cl | 0.11597 | [
"COCCN1C=C(C=N1)N2C(=O)C=C(NC2=O)Cl",
"CC1(C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl)C",
"CN1C(=O)C(=C(C=N1)NC2CCC(=O)NC2=O)Cl",
"CC1=NN(C(=C1CN2C(=O)C(=O)N(C2=O)C)Cl)C",
"CC(C)(C)OC(=O)N1C(=O)N2C=CN=C(C2=N1)Cl",
"CN1C(=O)CCC(C1=O)NC2=C(C(=O)NC=N2)Cl",
"C1CCN(C1)C(=O)NC(=O)C2=CC(=NNC2=O)Cl",
"CCC1C(=O)NC(=O)CN... | [
0.11597011983394623,
0.11312147229909897,
0.11255103349685669,
0.11018826067447662,
0.10410493612289429,
0.1038876473903656,
0.10336257517337799,
0.10110890865325928,
0.10051359981298447,
0.09806704521179199,
0.09737280011177063,
0.09686070680618286,
0.09645041078329086,
0.0963184833526611... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,728 | test | OCC1OC(n2cnc3c(Cl)ncnc32)CC1O | [M+FA]- | null | null | 315.05017 | 20 | null | null | 96 | 298 | 0.03977 | CC(C)(C)OC(=O)N1C(=O)N2C=CN=C(C2=N1)Cl | 0.086445 | [
"CC(C)(C)OC(=O)N1C(=O)N2C=CN=C(C2=N1)Cl",
"CC(=O)CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1Cl",
"CC1(C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl)C",
"COCCN1C=C(C=N1)N2C(=O)C=C(NC2=O)Cl",
"CN1C(=O)CCC(C1=O)NC2=C(C(=O)NC=N2)Cl",
"CN1C(=O)C(=C(C=N1)NC2CCC(=O)NC2=O)Cl",
"CCC1C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl",
"CC1=NN(C(=C1CN2C(... | [
0.08644506335258484,
0.08072738349437714,
0.08054011315107346,
0.08021461963653564,
0.07577547430992126,
0.07503679394721985,
0.07151482999324799,
0.07045421749353409,
0.06919404119253159,
0.06716721504926682,
0.06650791317224503,
0.06416049599647522,
0.06326507031917572,
0.061381004750728... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,729 | test | OCC1OC(n2cnc3c(Cl)ncnc32)CC1O | [M+FA]- | null | null | 315.05017 | 60 | null | null | 99 | 298 | 0.029605 | CC(C)(C)OC(=O)N1C(=O)N2C=CN=C(C2=N1)Cl | 0.07985 | [
"CC(C)(C)OC(=O)N1C(=O)N2C=CN=C(C2=N1)Cl",
"CC(=O)CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1Cl",
"COCCN1C=C(C=N1)N2C(=O)C=C(NC2=O)Cl",
"CC1(C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl)C",
"CN1C(=O)CCC(C1=O)NC2=C(C(=O)NC=N2)Cl",
"CN1C(=O)C(=C(C=N1)NC2CCC(=O)NC2=O)Cl",
"CCC1C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl",
"CC(C(=O)Cl)N1C=NC... | [
0.07985042035579681,
0.07422114163637161,
0.06912537664175034,
0.068252794444561,
0.0656164363026619,
0.061471618711948395,
0.060412466526031494,
0.05946830287575722,
0.057848185300827026,
0.05573378875851631,
0.05505264177918434,
0.05248461663722992,
0.05226628854870796,
0.052242904901504... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,730 | test | OCC1OC(n2cnc3c(Cl)ncnc32)CC1O | [M+FA]- | null | null | 315.05017 | 15 | null | null | 96 | 298 | 0.039098 | CC(C)(C)OC(=O)N1C(=O)N2C=CN=C(C2=N1)Cl | 0.087 | [
"CC(C)(C)OC(=O)N1C(=O)N2C=CN=C(C2=N1)Cl",
"CC(=O)CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1Cl",
"COCCN1C=C(C=N1)N2C(=O)C=C(NC2=O)Cl",
"CC1(C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl)C",
"CN1C(=O)CCC(C1=O)NC2=C(C(=O)NC=N2)Cl",
"CN1C(=O)C(=C(C=N1)NC2CCC(=O)NC2=O)Cl",
"CCC1C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl",
"CC1=NN(C(=C1CN2C(... | [
0.08700025826692581,
0.08147270232439041,
0.08010853826999664,
0.07952626049518585,
0.0752425491809845,
0.07370127737522125,
0.07072117179632187,
0.06913035362958908,
0.06890405714511871,
0.06674765795469284,
0.06566518545150757,
0.0632840096950531,
0.0626705214381218,
0.06129726767539978,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,731 | test | OCC1OC(n2cnc3c(Cl)ncnc32)CC1O | [M+FA]- | null | null | 315.05017 | 20 | null | null | 101 | 298 | 0.035387 | CC(C)(C)OC(=O)N1C(=O)N2C=CN=C(C2=N1)Cl | 0.084325 | [
"CC(C)(C)OC(=O)N1C(=O)N2C=CN=C(C2=N1)Cl",
"CC(=O)CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1Cl",
"COCCN1C=C(C=N1)N2C(=O)C=C(NC2=O)Cl",
"CC1(C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl)C",
"CN1C(=O)CCC(C1=O)NC2=C(C(=O)NC=N2)Cl",
"CN1C(=O)C(=C(C=N1)NC2CCC(=O)NC2=O)Cl",
"CCC1C(=O)NC(=O)CN1C2=C(C(=O)NC=N2)Cl",
"CC(C(=O)Cl)N1C=NC... | [
0.08432495594024658,
0.07890278100967407,
0.07707835733890533,
0.07609929889440536,
0.07238104939460754,
0.0702541247010231,
0.06745648384094238,
0.06578952074050903,
0.0645989254117012,
0.06408896297216415,
0.0621570460498333,
0.05960514396429062,
0.05934104323387146,
0.058247581124305725... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,732 | test | Cc1c(I)c(C2C=CNC=N2)c(C)s1 | [M+H]+ | null | null | 318.97604 | 20 | null | null | 5 | 71 | 0.061274 | C1=CC=C2C(=C1)N=C(S2)NCCCI | 0.086716 | [
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"C1C(=NCCI)NC2=CC=CC=C2S1",
"C[N+]1=NC=C(C2=CC=CC=C21)SC.[I-]",
"Cc1c(I)c(C2C=CNC=N2)c(C)s1",
"C1C(SC(=N1)NC2=CC=CC=C2)CI",
"C[N+]1=CN=C(C2=CC=CC=C21)SC.[I-]",
"C1=CC=C2C(=C1)N=C(S2)CNCCI",
"CC1=CSC(=N1)C2=C[N+](=CC=C2)C.[I-]",
"CC1=NC(... | [
0.08671589940786362,
0.07982626557350159,
0.0741972029209137,
0.06138104572892189,
0.06127424165606499,
0.061226800084114075,
0.05982659384608269,
0.05943369120359421,
0.05780516564846039,
0.05702269822359085,
0.05601547285914421,
0.05451909825205803,
0.05060916393995285,
0.049879483878612... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,733 | test | Cc1c(I)c(C2C=CNC=N2)c(C)s1 | [M+H]+ | null | null | 318.97604 | 20 | null | null | 6 | 71 | 0.055398 | C1=CC=C2C(=C1)N=C(S2)NCCCI | 0.081041 | [
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"C1C(=NCCI)NC2=CC=CC=C2S1",
"C1C(SC(=N1)NC2=CC=CC=C2)CI",
"C[N+]1=NC=C(C2=CC=CC=C21)SC.[I-]",
"Cc1c(I)c(C2C=CNC=N2)c(C)s1",
"C[N+]1=CN=C(C2=CC=CC=C21)SC.[I-]",
"C1=CC=C2C(=C1)N=C(S2)CNCCI",
"CC1=CSC(=N1)C2=C[N+](=CC=C2)C.[I-]",
"CC1=NC(... | [
0.08104070276021957,
0.07428926229476929,
0.070004902780056,
0.056421175599098206,
0.05566089227795601,
0.055397965013980865,
0.053887370973825455,
0.05206969007849693,
0.050888918340206146,
0.05045172572135925,
0.04926953464746475,
0.046966634690761566,
0.045056652277708054,
0.04442167282... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,734 | test | Cc1c(I)c(C2C=CNC=N2)c(C)s1 | [M+H]+ | null | null | 318.97604 | 60 | null | null | 19 | 71 | 0.033787 | C1C(=NCCI)NC2=CC=CC=C2S1 | 0.104321 | [
"C1C(=NCCI)NC2=CC=CC=C2S1",
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"CC1=CC(=C2C(=C1N)C=CN2SI)C",
"C1CN(C2=CC=CC=C2C=C1N)SI",
"C1C(SC(=N1)NC2=CC=CC=C2)CI",
"CC1=NC(=CS1)C2=C[N+](=CC=C2)C.[I-]",
"CC1=CSC(=N1)C2=C[N+](=CC=C2)C.[I-]",
"C[N+]1=NC=C(C2=CC=CC=C21)SC.[I-]",
"CN(C)C1... | [
0.10432089865207672,
0.08944512158632278,
0.08298084884881973,
0.0786500796675682,
0.07506321370601654,
0.07042565941810608,
0.0665787011384964,
0.06553616374731064,
0.06110042706131935,
0.05987244471907616,
0.05655823275446892,
0.053889550268650055,
0.0535854734480381,
0.05297031253576279... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,735 | test | Cc1c(I)c(C2C=CNC=N2)c(C)s1 | [M+H]+ | null | null | 318.97604 | 20 | null | null | 3 | 71 | 0.065279 | CC(C)N1C2=C(C=C(C=C2)I)NC1=S | 0.075474 | [
"CC(C)N1C2=C(C=C(C=C2)I)NC1=S",
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"Cc1c(I)c(C2C=CNC=N2)c(C)s1",
"CC(C)(C)C1=C2C=CSC2=NC(=N1)I",
"CC(C)N1C=C(C(=N1)C2=CC=CS2)I",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"CC(C)N1C(=C(C=N1)I)C2=CC=CS2",
"CC(C)N1C=C(C(=N1)C2=CSC=C2)I",
"CC1=C(C(=C(S1)C)I)C2C=CNC=N2",
"CC(C)C1=C(C=C... | [
0.075474314391613,
0.06662171334028244,
0.06527919322252274,
0.061630286276340485,
0.06088992953300476,
0.059028152376413345,
0.05547437071800232,
0.0541815459728241,
0.052403490990400314,
0.05124349519610405,
0.04971279203891754,
0.04724044352769852,
0.047165073454380035,
0.04699998348951... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,736 | test | Cc1c(I)c(C2C=CNC=N2)c(C)s1 | [M+H]+ | null | null | 318.97604 | 45 | null | null | 18 | 71 | 0.029783 | C1C(=NCCI)NC2=CC=CC=C2S1 | 0.094404 | [
"C1C(=NCCI)NC2=CC=CC=C2S1",
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"C1C(SC(=N1)NC2=CC=CC=C2)CI",
"CC1=CC(=C2C(=C1N)C=CN2SI)C",
"C1CN(C2=CC=CC=C2C=C1N)SI",
"C[N+]1=NC=C(C2=CC=CC=C21)SC.[I-]",
"CC1=NC(=CS1)C2=C[N+](=CC=C2)C.[I-]",
"CC1=CSC(=N1)C2=C[N+](=CC=C2)C.[I-]",
"C[N+]1=... | [
0.09440404921770096,
0.08286137878894806,
0.07320123165845871,
0.06254901736974716,
0.06247120723128319,
0.05664832890033722,
0.05279674008488655,
0.05270043760538101,
0.051328420639038086,
0.04555683583021164,
0.04314928501844406,
0.042614761739969254,
0.04099886864423752,
0.0403041951358... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,737 | test | Cc1sc(C)c(C2C=CNC=N2)c1I | [M+H]+ | null | null | 318.97604 | 20 | null | null | 27 | 71 | 0.035335 | C1=CC=C2C(=C1)N=C(S2)NCCCI | 0.085442 | [
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"C1C(=NCCI)NC2=CC=CC=C2S1",
"C1C(SC(=N1)NC2=CC=CC=C2)CI",
"C[N+]1=NC=C(C2=CC=CC=C21)SC.[I-]",
"C1=CC=C2C(=C1)N=C(S2)CNCCI",
"CC(C)N1C2=C(C=C(C=C2)I)NC1=S",
"C[N+]1=CN=C(C2=CC=CC=C21)SC.[I-]",
"CC(C)N1C=C(C(=N1)C2=CC=CS2)I",
"CC(C)N1C(=C... | [
0.08544186502695084,
0.07699059695005417,
0.07219358533620834,
0.05989696830511093,
0.05762780085206032,
0.057248905301094055,
0.05660218000411987,
0.0558767206966877,
0.05172150582075119,
0.05087781324982643,
0.05054885894060135,
0.05040818825364113,
0.05001536384224892,
0.049241468310356... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,738 | test | Cc1sc(C)c(C2C=CNC=N2)c1I | [M+H]+ | null | null | 318.97604 | 20 | null | null | 26 | 71 | 0.027694 | C1=CC=C2C(=C1)N=C(S2)NCCCI | 0.077213 | [
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"C1C(=NCCI)NC2=CC=CC=C2S1",
"C1C(SC(=N1)NC2=CC=CC=C2)CI",
"C[N+]1=NC=C(C2=CC=CC=C21)SC.[I-]",
"CC(C)N1C2=C(C=C(C=C2)I)NC1=S",
"C[N+]1=CN=C(C2=CC=CC=C21)SC.[I-]",
"C1=CC=C2C(=C1)N=C(S2)CNCCI",
"CC(C)N1C(=C(C=N1)I)C2=CC=CS2",
"CC(C)N1C=C(... | [
0.07721253484487534,
0.06861065328121185,
0.06519687175750732,
0.052577905356884,
0.04917101562023163,
0.047820914536714554,
0.04731421917676926,
0.046968087553977966,
0.04459688067436218,
0.044131528586149216,
0.041778337210416794,
0.04000651463866234,
0.03996497392654419,
0.0398320183157... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,739 | test | Cc1sc(C)c(C2C=CNC=N2)c1I | [M+H]+ | null | null | 318.97604 | 60 | null | null | 59 | 71 | -0.013822 | C1C(=NCCI)NC2=CC=CC=C2S1 | 0.099811 | [
"C1C(=NCCI)NC2=CC=CC=C2S1",
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"CC1=CC(=C2C(=C1N)C=CN2SI)C",
"C1C(SC(=N1)NC2=CC=CC=C2)CI",
"C1CN(C2=CC=CC=C2C=C1N)SI",
"CC1=NC(=CS1)C2=C[N+](=CC=C2)C.[I-]",
"CC1=CSC(=N1)C2=C[N+](=CC=C2)C.[I-]",
"C[N+]1=NC=C(C2=CC=CC=C21)SC.[I-]",
"CN(C)C1... | [
0.09981130063533783,
0.08622832596302032,
0.07863327860832214,
0.07137463986873627,
0.06649556756019592,
0.06639635562896729,
0.058412328362464905,
0.05718138813972473,
0.05572700873017311,
0.05023479461669922,
0.048342447727918625,
0.04754548519849777,
0.04733487591147423,
0.0463804341852... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,740 | test | Cc1sc(C)c(C2C=CNC=N2)c1I | [M+H]+ | null | null | 318.97604 | 30 | null | null | 29 | 71 | 0.026422 | C1=CC=C2C(=C1)N=C(S2)NCCCI | 0.07861 | [
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"C1C(=NCCI)NC2=CC=CC=C2S1",
"CC(C)N1C2=C(C=C(C=C2)I)NC1=S",
"C1=CC=C2C(=C1)N=C(S2)CNCCI",
"C1C(SC(=N1)NC2=CC=CC=C2)CI",
"C[N+]1=NC=C(C2=CC=CC=C21)SC.[I-]",
"C[N+]1=CN=C(C2=CC=CC=C21)SC.[I-]",
"CC(C)N1C=C(C(=N1)C2=CC=CS2)I",
"CC1=CSC(=N1... | [
0.0786096602678299,
0.06938496232032776,
0.063088059425354,
0.051713235676288605,
0.05090215802192688,
0.050387196242809296,
0.05011526495218277,
0.04935232177376747,
0.04493970423936844,
0.04310526326298714,
0.04237618297338486,
0.04213515669107437,
0.04066799581050873,
0.0396652445197105... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,741 | test | Cc1sc(C)c(C2C=CNC=N2)c1I | [M+H]+ | null | null | 318.97604 | 20 | null | null | 5 | 71 | 0.056638 | CC(C)N1C2=C(C=C(C=C2)I)NC1=S | 0.079408 | [
"CC(C)N1C2=C(C=C(C=C2)I)NC1=S",
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"CC(C)(C)C1=C2C=CSC2=NC(=N1)I",
"CC(C)N1C=C(C(=N1)C2=CC=CS2)I",
"Cc1sc(C)c(C2C=CNC=N2)c1I",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"CC(C)N1C=C(C(=N1)C2=CSC=C2)I",
"CC(C)C1=C(C=CC2=C1N=C(S2)N)I",
"CC(C)N1C(=C(C=N1)I)C2=CC=CS2",
"C1=CC2=C(C=C1I)... | [
0.07940837740898132,
0.06289436668157578,
0.06198783591389656,
0.061196912080049515,
0.05663815885782242,
0.055636823177337646,
0.055483754724264145,
0.054371245205402374,
0.05167558044195175,
0.05092840641736984,
0.050686322152614594,
0.05038106068968773,
0.045884933322668076,
0.044921230... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,742 | test | Cc1sc(C)c(C2C=CNC=N2)c1I | [M+H]+ | null | null | 318.97604 | 60 | null | null | 59 | 71 | -0.013709 | C1C(=NCCI)NC2=CC=CC=C2S1 | 0.100146 | [
"C1C(=NCCI)NC2=CC=CC=C2S1",
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"CC1=CC(=C2C(=C1N)C=CN2SI)C",
"C1CN(C2=CC=CC=C2C=C1N)SI",
"C1C(SC(=N1)NC2=CC=CC=C2)CI",
"CC1=NC(=CS1)C2=C[N+](=CC=C2)C.[I-]",
"CC1=CSC(=N1)C2=C[N+](=CC=C2)C.[I-]",
"C[N+]1=NC=C(C2=CC=CC=C21)SC.[I-]",
"CN(C)C1... | [
0.10014638304710388,
0.0864839106798172,
0.07897745817899704,
0.07192417979240417,
0.06711553037166595,
0.06674478948116302,
0.059091731905937195,
0.05789899453520775,
0.05613406002521515,
0.05096198245882988,
0.04877906292676926,
0.0478053018450737,
0.04777347669005394,
0.0470778979361057... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,743 | test | Cc1sc(C)c(C2C=CNC=N2)c1I | [M+H]+ | null | null | 318.97604 | 30 | null | null | 29 | 71 | 0.026571 | C1=CC=C2C(=C1)N=C(S2)NCCCI | 0.078786 | [
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"C1C(=NCCI)NC2=CC=CC=C2S1",
"CC(C)N1C2=C(C=C(C=C2)I)NC1=S",
"C1=CC=C2C(=C1)N=C(S2)CNCCI",
"C1C(SC(=N1)NC2=CC=CC=C2)CI",
"C[N+]1=NC=C(C2=CC=CC=C21)SC.[I-]",
"C[N+]1=CN=C(C2=CC=CC=C21)SC.[I-]",
"CC(C)N1C=C(C(=N1)C2=CC=CS2)I",
"CC1=CSC(=N1... | [
0.07878568768501282,
0.06958243250846863,
0.06326784938573837,
0.05189008638262749,
0.05114862322807312,
0.05053061246871948,
0.05034859478473663,
0.04960508644580841,
0.04506765305995941,
0.043468963354825974,
0.042649585753679276,
0.042476195842027664,
0.040755510330200195,
0.03979770839... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,744 | test | Cc1sc(C)c(C2C=CNC=N2)c1I | [M+H]+ | null | null | 318.97604 | 20 | null | null | 5 | 71 | 0.056727 | CC(C)N1C2=C(C=C(C=C2)I)NC1=S | 0.079599 | [
"CC(C)N1C2=C(C=C(C=C2)I)NC1=S",
"C1=CC=C2C(=C1)N=C(S2)NCCCI",
"CC(C)(C)C1=C2C=CSC2=NC(=N1)I",
"CC(C)N1C=C(C(=N1)C2=CC=CS2)I",
"Cc1sc(C)c(C2C=CNC=N2)c1I",
"CC1=CC(=C(C2=C1N=C(S2)N)C)CI",
"CC(C)N1C=C(C(=N1)C2=CSC=C2)I",
"CC(C)C1=C(C=CC2=C1N=C(S2)N)I",
"CC(C)N1C(=C(C=N1)I)C2=CC=CS2",
"C1=CC2=C(C=C1I)... | [
0.07959876954555511,
0.06311528384685516,
0.062196847051382065,
0.06138617545366287,
0.05672673135995865,
0.055834267288446426,
0.05567809194326401,
0.054541438817977905,
0.05186370015144348,
0.0512043759226799,
0.050870537757873535,
0.0505903922021389,
0.046162206679582596,
0.045067314058... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,745 | test | COC(=O)c1sccc1NC(=O)CSc1nnnn1C | [M+H]+ | null | null | 314.03761 | 20 | null | null | 1 | 148 | 0.119503 | COC(=O)c1sccc1NC(=O)CSc1nnnn1C | 0.119503 | [
"COC(=O)c1sccc1NC(=O)CSc1nnnn1C",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(SC=C2)C(=O)NN",
"CN1C(=NC(=O)C(=O)N1)SCC2=CC=C(S2)C(=O)NN",
"C1=CN(C(=S)NC1=O)CNOCC2=CNC(=S)NC2=O",
"C1=CSC(=C1)CN2C(=NN=N2)SCC(=O)NCC(=O)O",
"CC1C(=O)N=C(S1)NC(=O)CSC2=NC(=O)CC(=N2)N",
"CC1=NN=C(S1)SCC(=O)C2=C(N(C(=O)NC2=O)C)N",
"C1=CC(=CC... | [
0.11950299143791199,
0.11575897783041,
0.09596746414899826,
0.09484948217868805,
0.09386542439460754,
0.09309511631727219,
0.08638117462396622,
0.0852418765425682,
0.08512154221534729,
0.08359567821025848,
0.0828823372721672,
0.08206593990325928,
0.08135490864515305,
0.07880931347608566,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,746 | test | COC(=O)c1sccc1NC(=O)CSc1nnnn1C | [M+H]+ | null | null | 314.03761 | 20 | null | null | 1 | 148 | 0.106152 | COC(=O)c1sccc1NC(=O)CSc1nnnn1C | 0.106152 | [
"COC(=O)c1sccc1NC(=O)CSc1nnnn1C",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(SC=C2)C(=O)NN",
"CN1C(=NC(=O)C(=O)N1)SCC2=CC=C(S2)C(=O)NN",
"C1=CN(C(=S)NC1=O)CNOCC2=CNC(=S)NC2=O",
"CC1C(=O)N=C(S1)NC(=O)CSC2=NC(=O)CC(=N2)N",
"C1=CSC(=C1)CN2C(=NN=N2)SCC(=O)NCC(=O)O",
"CC1=NN=C(S1)SCC(=O)C2=C(N(C(=O)NC2=O)C)N",
"CC1=NN=C(... | [
0.10615178197622299,
0.10606236755847931,
0.08659794926643372,
0.08515642583370209,
0.0823921486735344,
0.0789722129702568,
0.07722398638725281,
0.0757620707154274,
0.0748804435133934,
0.07200190424919128,
0.0717339813709259,
0.06996864080429077,
0.06844423711299896,
0.0668497160077095,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.