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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
507,647 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M+H]+ | null | null | 330.06737 | 60 | null | null | 184 | 1,281 | 0.064177 | CS(=O)(=O)CCNCCC1=NC(=NO1)C2=CC=C(C=C2)Cl | 0.116225 | [
"CS(=O)(=O)CCNCCC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)CCCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1",
"C1=CC(=CC=C1NS(=O)(=O)CCCCCl)N2C=CNC2=O",
"C1=CC(=CC=C1C2=CC(=O)NN2)NS(=O)(=O)CCCCCl",
"CC(C)NC(=O)CS(=O)(=O)CC1=CN2C=C(C=CC2=N1)Cl",
"COC(=O)C1CCN(CC1)C(=O)C2=NC(=NC=C2Cl)SC",
"CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=... | [
0.11622531712055206,
0.1120186373591423,
0.10323940217494965,
0.1017744392156601,
0.09962400048971176,
0.09887915849685669,
0.09832003712654114,
0.09574539959430695,
0.09550869464874268,
0.09522592276334763,
0.09481552243232727,
0.09464427828788757,
0.0932510569691658,
0.09236498922109604,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,648 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M+H]+ | null | null | 330.06737 | 30 | null | null | 386 | 1,281 | 0.024896 | CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C | 0.078791 | [
"CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C",
"C1=CC(=CC=C1NS(=O)(=O)CCCCCl)N2C=CNC2=O",
"C1=CC(=CC=C1C2=CC(=O)NN2)NS(=O)(=O)CCCCCl",
"C1C(=O)N(C(=O)N1)CCCNC(=O)CCC2=CC=C(S2)Cl",
"C1CC(=O)N(C1=O)CCCNC(=O)NCC2=CC=C(S2)Cl",
"CS(=O)(=O)CCCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1",
"CC(C)C1(C(=N)N(C(=O)N1)S(=O)(=O... | [
0.07879143953323364,
0.07833254337310791,
0.07612017542123795,
0.0757545530796051,
0.07240822911262512,
0.07129090279340744,
0.07046090066432953,
0.0671507865190506,
0.0658000260591507,
0.06540674716234207,
0.06530461460351944,
0.06487458944320679,
0.0625714510679245,
0.06244373321533203,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,649 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M+H]+ | null | null | 330.06737 | 20 | null | null | 459 | 1,281 | 0.02155 | CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C | 0.078928 | [
"CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C",
"C1=CC(=CC=C1NS(=O)(=O)CCCCCl)N2C=CNC2=O",
"C1=CC(=CC=C1C2=CC(=O)NN2)NS(=O)(=O)CCCCCl",
"C1C(=O)N(C(=O)N1)CCCNC(=O)CCC2=CC=C(S2)Cl",
"CC(C)C1(C(=N)N(C(=O)N1)S(=O)(=O)C2=CC=CC=C2Cl)C",
"C1CC(=O)N(C1=O)CCCNC(=O)NCC2=CC=C(S2)Cl",
"CS(=O)(=O)CCCNCC1=NC2=C(C=C... | [
0.07892844080924988,
0.07567906379699707,
0.07406651973724365,
0.07355298101902008,
0.07257543504238129,
0.06973433494567871,
0.06887004524469376,
0.06864587217569351,
0.06462197750806808,
0.06427697837352753,
0.0630207359790802,
0.06297410279512405,
0.06286432594060898,
0.0623201057314872... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,650 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M+H]+ | null | null | 330.06737 | 60 | null | null | 184 | 1,281 | 0.064177 | CS(=O)(=O)CCNCCC1=NC(=NO1)C2=CC=C(C=C2)Cl | 0.116225 | [
"CS(=O)(=O)CCNCCC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)CCCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1",
"C1=CC(=CC=C1NS(=O)(=O)CCCCCl)N2C=CNC2=O",
"C1=CC(=CC=C1C2=CC(=O)NN2)NS(=O)(=O)CCCCCl",
"CC(C)NC(=O)CS(=O)(=O)CC1=CN2C=C(C=CC2=N1)Cl",
"COC(=O)C1CCN(CC1)C(=O)C2=NC(=NC=C2Cl)SC",
"CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=... | [
0.11622542142868042,
0.11201871931552887,
0.1032395139336586,
0.10177450627088547,
0.09962408989667892,
0.09887926280498505,
0.0983201190829277,
0.09574547410011292,
0.09550872445106506,
0.09522602707147598,
0.09481566399335861,
0.09464436769485474,
0.09325118362903595,
0.09236504137516022... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,651 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M+H]+ | null | null | 330.06737 | 30 | null | null | 387 | 1,281 | 0.024718 | CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C | 0.078688 | [
"CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C",
"C1=CC(=CC=C1NS(=O)(=O)CCCCCl)N2C=CNC2=O",
"C1=CC(=CC=C1C2=CC(=O)NN2)NS(=O)(=O)CCCCCl",
"C1C(=O)N(C(=O)N1)CCCNC(=O)CCC2=CC=C(S2)Cl",
"C1CC(=O)N(C1=O)CCCNC(=O)NCC2=CC=C(S2)Cl",
"CS(=O)(=O)CCCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1",
"CC(C)C1(C(=N)N(C(=O)N1)S(=O)(=O... | [
0.07868773490190506,
0.07825663685798645,
0.07602638006210327,
0.07566655427217484,
0.07231657207012177,
0.07111833989620209,
0.07034233957529068,
0.06703875958919525,
0.06583079695701599,
0.06529571115970612,
0.0651036947965622,
0.06480426341295242,
0.06246606260538101,
0.0623526871204376... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,652 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M+H]+ | null | null | 330.06737 | 20 | null | null | 455 | 1,281 | 0.021333 | CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C | 0.078473 | [
"CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C",
"C1=CC(=CC=C1NS(=O)(=O)CCCCCl)N2C=CNC2=O",
"C1=CC(=CC=C1C2=CC(=O)NN2)NS(=O)(=O)CCCCCl",
"C1C(=O)N(C(=O)N1)CCCNC(=O)CCC2=CC=C(S2)Cl",
"CC(C)C1(C(=N)N(C(=O)N1)S(=O)(=O)C2=CC=CC=C2Cl)C",
"C1CC(=O)N(C1=O)CCCNC(=O)NCC2=CC=C(S2)Cl",
"CS(=O)(=O)CCCNCC1=NC2=C(C=C... | [
0.0784732773900032,
0.07526019215583801,
0.07353965193033218,
0.07330223172903061,
0.07207618653774261,
0.0694841518998146,
0.0682334303855896,
0.06816703081130981,
0.06396611034870148,
0.06395374983549118,
0.06249570846557617,
0.06242917478084564,
0.06236450746655464,
0.06178734079003334,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,653 | test | Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 | [M+H]+ | null | null | 294.11161 | 20 | null | null | 1,878 | 1,991 | 0.096676 | CC1=CC(=NO1)CN2C(=NC3=C2N(N=C3C)C)CCCl | 0.160197 | [
"CC1=CC(=NO1)CN2C(=NC3=C2N(N=C3C)C)CCCl",
"CC1=NN=NN1C2=CC=CC(=C2)NC(=O)CCCCCl",
"CC1=NOC(=C1)CN2C(=NC3=C2N(N=C3C)C)CCCl",
"C1=CC=NC(=C1)C2=NC=CN2CCNC(=O)NCCCl",
"CC1=C(C=CC(=C1)NC(=O)CCCCCl)N2C=NN=N2",
"CC1=CC=C(C=C1)N2C(=NN=N2)CNC(=O)CCCCl",
"CNC1=NC(=NC(=N1)C2=CC(=C(C=C2)Cl)OC)N(C)C",
"CC1=NN2C3=C(... | [
0.1601974219083786,
0.15954634547233582,
0.15937092900276184,
0.15834955871105194,
0.15615594387054443,
0.15544845163822174,
0.15403245389461517,
0.15397760272026062,
0.15333642065525055,
0.15323959290981293,
0.15313833951950073,
0.15265055000782013,
0.15243029594421387,
0.1515527218580246... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,654 | test | Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 | [M+H]+ | null | null | 294.11161 | 20 | null | null | 1,849 | 1,991 | 0.095224 | CC1=NOC(=C1)CN2C(=NC3=C2N(N=C3C)C)CCCl | 0.151862 | [
"CC1=NOC(=C1)CN2C(=NC3=C2N(N=C3C)C)CCCl",
"CC1=CC(=NO1)CN2C(=NC3=C2N(N=C3C)C)CCCl",
"CNC1=NC(=NC(=N1)C2=CC(=C(C=C2)Cl)OC)N(C)C",
"CC1=CC=C(C=C1)N2C(=NN=N2)CNC(=O)CCCCl",
"CC1=CC(=NC(=N1)N2C(=CC(=N2)C)NC(=O)CCCl)C",
"CC1=NN=NN1C2=CC=CC(=C2)NC(=O)CCCCCl",
"CNC1=NC(=NC(=N1)C2=C(C=CC(=C2)Cl)OC)N(C)C",
"CC... | [
0.15186209976673126,
0.15138204395771027,
0.14890624582767487,
0.14801523089408875,
0.1470406949520111,
0.14400120079517365,
0.1434740126132965,
0.1433233916759491,
0.14330725371837616,
0.14251777529716492,
0.14250072836875916,
0.1424882411956787,
0.14174051582813263,
0.14164458215236664,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,655 | test | Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 | [M+H]+ | null | null | 294.11161 | 60 | null | null | 1,946 | 1,991 | 0.054694 | C1=CC(=NC=C1C(=O)NCCCCCN2C=NC=N2)Cl | 0.169781 | [
"C1=CC(=NC=C1C(=O)NCCCCCN2C=NC=N2)Cl",
"C1=CC(=CN=C1)CNCCCNC2=C(C(=O)NC=N2)Cl",
"C1=CC2=C(C=C(N2)C(=O)NC(=NCCCN)N)C(=C1)Cl",
"C1=CC(=CN=C1)CNCCCNC2=C(C(=O)NN=C2)Cl",
"CC1=NC(=C(C(=N1)Cl)C=O)NCCCCN2C=CN=C2",
"CNCCNC1=CC(=O)N(N=C1)CC2=C(C=NC=C2)Cl",
"CCCNNC1=NC(=O)N(C(=N1)C2=CC=CC=C2Cl)C",
"CCCNNC1=NC(=... | [
0.16978073120117188,
0.16803023219108582,
0.1658014953136444,
0.16496965289115906,
0.16041679680347443,
0.15300612151622772,
0.1491411179304123,
0.14648637175559998,
0.14645862579345703,
0.1457250714302063,
0.14461740851402283,
0.14460454881191254,
0.1445617824792862,
0.143330380320549,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,656 | test | Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 | [M+H]+ | null | null | 294.11161 | 30 | null | null | 1,767 | 1,991 | 0.075378 | CNC1=NC(=NC(=N1)C2=CC(=C(C=C2)Cl)OC)N(C)C | 0.129416 | [
"CNC1=NC(=NC(=N1)C2=CC(=C(C=C2)Cl)OC)N(C)C",
"CNC1=NC(=NC(=N1)C2=C(C=CC(=C2)Cl)OC)N(C)C",
"CC1=NOC(=C1)CN2C(=NC3=C2N(N=C3C)C)CCCl",
"CCN1C(=NN=N1)NC(=O)C(C)CC2=CC(=CC=C2)Cl",
"CN(C)C1=NC(=NC(=N1)NCC2=CC=C(C=C2)OC)Cl",
"CN(C)C1=NC(=NC(=N1)NCCOC2=CC=CC=C2)Cl",
"CC1=CC(=NO1)CN2C(=NC3=C2N(N=C3C)C)CCCl",
"... | [
0.1294163018465042,
0.12769609689712524,
0.12715551257133484,
0.12651705741882324,
0.12631863355636597,
0.12613984942436218,
0.12593916058540344,
0.1256154626607895,
0.12559163570404053,
0.1249207928776741,
0.12461203336715698,
0.12206802517175674,
0.12195082753896713,
0.12193872034549713,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,657 | test | Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 | [M+H]+ | null | null | 294.11161 | 20 | null | null | 1,261 | 1,991 | 0.082814 | CCN1C(=NN=N1)NC(=O)C(C)CC2=CC(=CC=C2)Cl | 0.123366 | [
"CCN1C(=NN=N1)NC(=O)C(C)CC2=CC(=CC=C2)Cl",
"CC1=C(C=CC(=C1)NC(=O)NCCCN2C=NN=C2)Cl",
"CN(C)C1=NC(=NC(=N1)NCC2=CC(=CC=C2)OC)Cl",
"CC1=NC=C(C(=N1)NCC2=NOC(=N2)C3CCCC3)Cl",
"CN(C)C1=NC(=NC(=N1)NCC2=CC=C(C=C2)OC)Cl",
"CC1=C(C=C(C=C1)NC(=O)NC(C)CN2C=NC=N2)Cl",
"CC1=NC=C(C(=N1)N(C)CC2=NOC(=N2)C3CCC3)Cl",
"CN... | [
0.12336552888154984,
0.1217355728149414,
0.11840540915727615,
0.11773368716239929,
0.1170421615242958,
0.11686219274997711,
0.11658373475074768,
0.11628983914852142,
0.11556606739759445,
0.11535573750734329,
0.11533839255571365,
0.11493784934282303,
0.11480354517698288,
0.11480352282524109... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,658 | test | Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 | [M+H]+ | null | null | 294.11161 | 45 | null | null | 1,937 | 1,991 | 0.019081 | C1=CC(=NC=C1C(=O)NCCCCCN2C=NC=N2)Cl | 0.120807 | [
"C1=CC(=NC=C1C(=O)NCCCCCN2C=NC=N2)Cl",
"C1=CC(=CN=C1)CNCCCNC2=C(C(=O)NC=N2)Cl",
"C1=CC(=CN=C1)CNCCCNC2=C(C(=O)NN=C2)Cl",
"CC1=NC(=C(C(=N1)Cl)C=O)NCCCCN2C=CN=C2",
"C1=CC2=C(C=C(N2)C(=O)NC(=NCCCN)N)C(=C1)Cl",
"C=CCN1C(=O)C(=C(C=N1)NCCCN2C=CN=C2)Cl",
"CCCNNC1=NC(=O)N(C(=N1)C2=CC=CC=C2Cl)C",
"CCCNNC1=NC(=... | [
0.12080653756856918,
0.11693078279495239,
0.1165904626250267,
0.11339481174945831,
0.1110045313835144,
0.1094970777630806,
0.10786950588226318,
0.10625647753477097,
0.10587986558675766,
0.1057816669344902,
0.10519321262836456,
0.10409460216760635,
0.10236342251300812,
0.09999412298202515,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,659 | test | Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 | [M+H]+ | null | null | 294.11161 | 60 | null | null | 1,946 | 1,991 | 0.049997 | C1=CC(=NC=C1C(=O)NCCCCCN2C=NC=N2)Cl | 0.167052 | [
"C1=CC(=NC=C1C(=O)NCCCCCN2C=NC=N2)Cl",
"C1=CC(=CN=C1)CNCCCNC2=C(C(=O)NC=N2)Cl",
"C1=CC(=CN=C1)CNCCCNC2=C(C(=O)NN=C2)Cl",
"C1=CC2=C(C=C(N2)C(=O)NC(=NCCCN)N)C(=C1)Cl",
"CC1=NC(=C(C(=N1)Cl)C=O)NCCCCN2C=CN=C2",
"CNCCNC1=CC(=O)N(N=C1)CC2=C(C=NC=C2)Cl",
"CCCNNC1=NC(=O)N(C(=N1)C2=CC=CC=C2Cl)C",
"C=CCN1C(=O)C... | [
0.16705229878425598,
0.16460025310516357,
0.16145959496498108,
0.16137441992759705,
0.1565600037574768,
0.14957968890666962,
0.14639732241630554,
0.1441613733768463,
0.14372751116752625,
0.14192980527877808,
0.1406523883342743,
0.14053839445114136,
0.1402120441198349,
0.14016543328762054,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,660 | test | Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 | [M+H]+ | null | null | 294.11161 | 20 | null | null | 1,227 | 1,991 | 0.081469 | CCN1C(=NN=N1)NC(=O)C(C)CC2=CC(=CC=C2)Cl | 0.122066 | [
"CCN1C(=NN=N1)NC(=O)C(C)CC2=CC(=CC=C2)Cl",
"CC1=C(C=CC(=C1)NC(=O)NCCCN2C=NN=C2)Cl",
"CN(C)C1=NC(=NC(=N1)NCC2=CC(=CC=C2)OC)Cl",
"CC1=NC=C(C(=N1)NCC2=NOC(=N2)C3CCCC3)Cl",
"CC1=NC=C(C(=N1)N(C)CC2=NOC(=N2)C3CCC3)Cl",
"CN(C)C1=NC(=NC(=N1)NCC2=CC=C(C=C2)OC)Cl",
"CC1=C(C=C(C=C1)NC(=O)NC(C)CN2C=NC=N2)Cl",
"CN... | [
0.12206563353538513,
0.11969239264726639,
0.11673484742641449,
0.11622947454452515,
0.11529546976089478,
0.11498601734638214,
0.11489361524581909,
0.11419519037008286,
0.11378102004528046,
0.1137123852968216,
0.11362951993942261,
0.11334459483623505,
0.11320889741182327,
0.1126680299639701... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,661 | test | CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 | [M-H]- | null | null | 268.07459 | 20 | null | null | 2,761 | 5,117 | -0.001543 | CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C | 0.057041 | [
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"CC.COC1=CC2=C(C=C1)C(=CN2)C=O.C(=O)Cl",
"C1CNCCC1C2=C3C(=CC(=C2O)Cl)OCCO3",
"COC1=C(C=C2C(=C1C3(CC3)N)OCCCO2)Cl",
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)... | [
0.05704084783792496,
0.05652100220322609,
0.053910188376903534,
0.05234817788004875,
0.050685346126556396,
0.049174945801496506,
0.04815911129117012,
0.04790954291820526,
0.047677136957645416,
0.047436151653528214,
0.046895742416381836,
0.045761361718177795,
0.04566236957907677,
0.04492698... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,662 | test | CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 | [M-H]- | null | null | 268.07459 | 20 | null | null | 2,485 | 5,117 | -0.004168 | C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl | 0.051918 | [
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC.COC1=CC2=C(C=C1)C(=CN2)C=O.C(=O)Cl",
"CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C",
"CN(C)C(=O)C1=C(C=C(C... | [
0.05191793292760849,
0.05110790953040123,
0.04662918299436569,
0.04255982115864754,
0.042411234229803085,
0.04086805880069733,
0.040481291711330414,
0.04033026844263077,
0.04023805633187294,
0.0401700995862484,
0.03881426155567169,
0.03858526051044464,
0.03824682906270027,
0.03820678591728... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,663 | test | CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 | [M-H]- | null | null | 268.07459 | 30 | null | null | 3,162 | 5,117 | 0.030211 | CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C | 0.097485 | [
"CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C",
"COCCONC(=O)C1(CC1)C2=CC=C(C=C2)Cl",
"CC1(CN(C(=O)O1)CC2=CC=C(C=C2)OC)CCl",
"COC(=O)C1=CC(=CC(=N1)CCl)OC2CCCC2",
"COCCCC1C(=O)NC2=C(O1)C=CC(=C2)CCl",
"CC1C(OC(=O)N1CCCl)C2=CC=C(C=C2)OC",
"CC(=O)Cl.C1CCN(C(=O)C1)OC2=CC=CC=C2",
"C1C=CCC(=C1)C(C(=O)O)N2CC(CC2=O)CC... | [
0.09748479723930359,
0.08787694573402405,
0.08720097690820694,
0.08372659981250763,
0.08260148763656616,
0.08174729347229004,
0.08082399517297745,
0.07980206608772278,
0.07936440408229828,
0.07736964523792267,
0.07687273621559143,
0.07681815326213837,
0.0766998678445816,
0.0765526294708252... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,664 | test | CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 | [M-H]- | null | null | 268.07459 | 20 | null | null | 2,636 | 5,117 | -0.007213 | C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl | 0.053801 | [
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl",
"CC.COC1=CC2=C(C=C1)C(=CN2)C=O.C(=O)Cl",
"C1CNCCC1C2=C3C(=CC(=C... | [
0.05380117893218994,
0.050605013966560364,
0.046704456210136414,
0.04396814480423927,
0.043663643300533295,
0.04096820950508118,
0.04085652530193329,
0.04055609181523323,
0.03998135030269623,
0.03982315957546234,
0.03906279057264328,
0.038832664489746094,
0.0385919064283371,
0.037748336791... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,665 | test | CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 | [M+H]+ | null | null | 270.08915 | 20 | null | null | 4,367 | 5,117 | 0.056406 | COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC | 0.162087 | [
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"C1=COC(=C1)COCCCNCC2=CC=C(O2)Cl",
"CN1CC(OC2=C(C1=O)C=CC(=C2)OC)CCCl",
"COCCCC1C(=O)NC2=C(O1)C=CC(=C2)CCl",
"CC(CCCCl)NC(=O)C1=CC2=C(C=C1)OCO2",
"COCCOCCCOC1=CC(=C(C=C1)C#N)Cl",
"COCCCOCCOC1=CC(=C(C=C1)C#N)Cl",
"CC(CCCl)CNC(=O)C1=CC2=C(C=C1)OCO2",
"C1CC1(CCCl)CN... | [
0.1620868295431137,
0.15378808975219727,
0.15241709351539612,
0.15013478696346283,
0.1495310366153717,
0.14938130974769592,
0.14927856624126434,
0.14788028597831726,
0.1458027958869934,
0.14437167346477509,
0.14434677362442017,
0.14361229538917542,
0.1433563232421875,
0.14320647716522217,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,666 | test | CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 | [M+H]+ | null | null | 270.08915 | 20 | null | null | 4,245 | 5,117 | 0.044391 | COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC | 0.143378 | [
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"C1=COC(=C1)COCCCNCC2=CC=C(O2)Cl",
"COCCCC1C(=O)NC2=C(O1)C=CC(=C2)CCl",
"CN1CC(OC2=C(C1=O)C=CC(=C2)OC)CCCl",
"C1COC2=C(O1)C(=CC(=C2C=O)Cl)CCCCN",
"CC1=CC(=C(C=C1C(=O)C2CNCCO2)Cl)OC",
"CC(CCCCl)NC(=O)C1=CC2=C(C=C1)OCO2",
"C1CC(OC1)CN2C=CC=C(C2=O)CCC(=O)Cl",
"C=COC... | [
0.14337849617004395,
0.13305875658988953,
0.13256198167800903,
0.13217207789421082,
0.1314072608947754,
0.12919571995735168,
0.12913532555103302,
0.12820717692375183,
0.12786926329135895,
0.12750232219696045,
0.1274919956922531,
0.12678226828575134,
0.1266244500875473,
0.12560266256332397,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,667 | test | CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 | [M+H]+ | null | null | 270.08915 | 60 | null | null | 4,269 | 5,117 | 0.045338 | COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC | 0.142193 | [
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"COCCOCCCOC1=CC(=C(C=C1)C#N)Cl",
"COCCCOCCOC1=CC(=C(C=C1)C#N)Cl",
"C1=COC(=C1)COCCCNCC2=CC=C(O2)Cl",
"COCCOCCCOC1=C(C=CC(=C1)Cl)C#N",
"COCCCOCCOC1=C(C=CC(=C1)Cl)C#N",
"C=COCCCNCC1=CC2=C(C(=C1)Cl)OCO2",
"CC(CCCCl)NC(=O)C1=CC2=C(C=C1)OCO2",
"COCCCC1C(=O)NC2=C(O1)C=... | [
0.14219337701797485,
0.14146146178245544,
0.14129194617271423,
0.13883066177368164,
0.138787180185318,
0.1386968493461609,
0.13777384161949158,
0.13598814606666565,
0.13449278473854065,
0.1337479054927826,
0.13281230628490448,
0.1324712336063385,
0.13238434493541718,
0.13200941681861877,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,668 | test | CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 | [M+H]+ | null | null | 270.08915 | 15 | null | null | 4,011 | 5,117 | 0.030649 | CC1=CC(=C(C=C1C(=O)C2CNCCO2)Cl)OC | 0.111737 | [
"CC1=CC(=C(C=C1C(=O)C2CNCCO2)Cl)OC",
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"C1COC2=C(O1)C(=CC(=C2C=O)Cl)CCCCN",
"C1CC(OC1)CN2C=CC=C(C2=O)CCC(=O)Cl",
"COCCOCCCOC1=C(C=CC(=C1)Cl)C#N",
"COCCCOCCOC1=C(C=CC(=C1)Cl)C#N",
"C=COCCCNCC1=CC2=C(C(=C1)Cl)OCO2",
"CC1CCC(CC1)OC2=C(C=CC(=N2)Cl)C(=O)O",
"COCCCC1C(=O... | [
0.11173655092716217,
0.10981827229261398,
0.10710730403661728,
0.10567959398031235,
0.10546088218688965,
0.10532977432012558,
0.10481549054384232,
0.10465773195028305,
0.1042625904083252,
0.10380539298057556,
0.10356120020151138,
0.10297567397356033,
0.10168957710266113,
0.1002148389816284... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,669 | test | CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 | [M+H]+ | null | null | 270.08915 | 20 | null | null | 3,984 | 5,117 | 0.029046 | COCCOCCCOC1=C(C=CC(=C1)Cl)C#N | 0.110068 | [
"COCCOCCCOC1=C(C=CC(=C1)Cl)C#N",
"COCCCOCCOC1=C(C=CC(=C1)Cl)C#N",
"CC1=CC(=C(C=C1C(=O)C2CNCCO2)Cl)OC",
"COCCOCCCOC1=CC(=C(C=C1)C#N)Cl",
"COCCCOCCOC1=CC(=C(C=C1)C#N)Cl",
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"C=COCCCNCC1=CC2=C(C(=C1)Cl)OCO2",
"COCCOCCCOC1=C(C(=CC=C1)Cl)C#N",
"C1COC2=C(O1)C(=CC(=C2C=O)... | [
0.11006808280944824,
0.10990671068429947,
0.1097676157951355,
0.10865602642297745,
0.108388751745224,
0.10575637221336365,
0.10565559566020966,
0.10399612784385681,
0.10397486388683319,
0.10382141172885895,
0.10242724418640137,
0.10202796012163162,
0.10157854855060577,
0.1009889766573906,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,670 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M-H]- | null | null | 268.07459 | 20 | null | null | 1 | 5,117 | 0.095611 | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | 0.095611 | [
"CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1",
"C=CCNC(CC(=O)O)C(C1=CC=C(C=C1)Cl)O",
"COCCONC(=O)C1(CC1)C2=CC=C(C=C2)Cl",
"COCCN(CC=C)C(=O)C1=CC(=C(C=C1)O)Cl",
"CC=CC1=C(C(=O)N(C1=O)CCCC(=O)CCl)C",
"CC(=C)COCCNC(=O)C1=CC(=C(C=C1)O)Cl",
"CC(C)OCC(COC1=C(C=C(C=C1)C#N)Cl)O",
"CC(C)(C)C(=O)CNC(=O)C1=CC(=C(C=C1)O)... | [
0.09561117738485336,
0.09203335642814636,
0.09136451780796051,
0.08983775973320007,
0.0867251455783844,
0.08519340306520462,
0.08358188718557358,
0.0829811617732048,
0.08290476351976395,
0.0823078453540802,
0.0820852518081665,
0.08158201724290848,
0.08066558837890625,
0.08051487058401108,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,671 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M-H]- | null | null | 268.07459 | 20 | null | null | 2 | 5,117 | 0.050798 | COCCONC(=O)C1(CC1)C2=CC=C(C=C2)Cl | 0.065804 | [
"COCCONC(=O)C1(CC1)C2=CC=C(C=C2)Cl",
"CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1",
"CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"COC(=O)C1=CC(=C(C=C1)OC2CCNCC2)Cl",
"COCCCN1C2=C(CCC2)C=C(C1=O)C(=O)Cl",
"COC1=C(C=CC(=C1)C2(CCNCC2)C(=O)O)Cl",
"CN(C)C(=O)C(C1=CC2=C(C=C1)OCCC... | [
0.06580372154712677,
0.0507977157831192,
0.048662226647138596,
0.047504913061857224,
0.047362666577100754,
0.04542190581560135,
0.04533765837550163,
0.04511091485619545,
0.04492241144180298,
0.044556353241205215,
0.044014446437358856,
0.04361627995967865,
0.04313945770263672,
0.04307501018... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,672 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M-H]- | null | null | 268.07459 | 15 | null | null | 37 | 5,117 | 0.037524 | COCCONC(=O)C1(CC1)C2=CC=C(C=C2)Cl | 0.053048 | [
"COCCONC(=O)C1(CC1)C2=CC=C(C=C2)Cl",
"CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"CC1CCC(CC1)OC2=C(C=CC(=N2)Cl)C(=O)O",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"CN(C)C(=O)C(C1=CC2=C(C=C1)OCCCO2)Cl",
"CC1(COC1)COC2=C(C=C(C=... | [
0.05304796248674393,
0.0482512041926384,
0.04786575213074684,
0.047181811183691025,
0.046501778066158295,
0.04584769904613495,
0.044923070818185806,
0.04450438171625137,
0.044348977506160736,
0.04397880285978317,
0.04319453984498978,
0.042631395161151886,
0.04249075800180435,
0.04246035590... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,673 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M-H]- | null | null | 268.07459 | 20 | null | null | 4 | 5,117 | 0.106333 | COCCN(CC=C)C(=O)C1=CC(=C(C=C1)O)Cl | 0.110042 | [
"COCCN(CC=C)C(=O)C1=CC(=C(C=C1)O)Cl",
"CC=CC1=C(C(=O)N(C1=O)CCCC(=O)CCl)C",
"COCCONC(=O)C1(CC1)C2=CC=C(C=C2)Cl",
"CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1",
"CC(=C)COCCNC(=O)C1=CC(=C(C=C1)O)Cl",
"C=CCNC(CC(=O)O)C(C1=CC=C(C=C1)Cl)O",
"C1=CC(=CC(=C1)C(=O)NCCCCC(=O)O)CCl",
"COCCN(CC=C)C(=O)C1=C(C=CC(=C1)Cl)O"... | [
0.11004188656806946,
0.10836981236934662,
0.1064646989107132,
0.10633304715156555,
0.10568597912788391,
0.10535323619842529,
0.10155577957630157,
0.10079729557037354,
0.10032865405082703,
0.09961875528097153,
0.0988030731678009,
0.09853219240903854,
0.09780523926019669,
0.09770384430885315... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,674 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M-H]- | null | null | 268.07459 | 15 | null | null | 45 | 5,117 | 0.032509 | COCCONC(=O)C1(CC1)C2=CC=C(C=C2)Cl | 0.051326 | [
"COCCONC(=O)C1(CC1)C2=CC=C(C=C2)Cl",
"CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"CC1CCC(CC1)OC2=C(C=CC(=N2)Cl)C(=O)O",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C2CO2)Cl",
"CN(C)C(=O)C(C1=CC2=C(C=... | [
0.05132570490241051,
0.046017855405807495,
0.043729688972234726,
0.04186878725886345,
0.04135625436902046,
0.039806582033634186,
0.039687685668468475,
0.039645567536354065,
0.03939887881278992,
0.03904799744486809,
0.03904445841908455,
0.0375288650393486,
0.03702840954065323,
0.03692397847... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,675 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M-H]- | null | null | 268.07459 | 20 | null | null | 5 | 5,117 | 0.10766 | COCCN(CC=C)C(=O)C1=CC(=C(C=C1)O)Cl | 0.113287 | [
"COCCN(CC=C)C(=O)C1=CC(=C(C=C1)O)Cl",
"CC=CC1=C(C(=O)N(C1=O)CCCC(=O)CCl)C",
"COCCONC(=O)C1(CC1)C2=CC=C(C=C2)Cl",
"CC(=C)COCCNC(=O)C1=CC(=C(C=C1)O)Cl",
"CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1",
"C=CCNC(CC(=O)O)C(C1=CC=C(C=C1)Cl)O",
"C1=CC(=CC(=C1)C(=O)NCCCCC(=O)O)CCl",
"COCCN(CC=C)C(=O)C1=C(C=CC(=C1)Cl)O"... | [
0.11328701674938202,
0.11319586634635925,
0.11223544180393219,
0.10897095501422882,
0.10766042023897171,
0.10660476982593536,
0.10566723346710205,
0.10394437611103058,
0.10375966876745224,
0.10262280702590942,
0.10224299132823944,
0.1016668975353241,
0.1008170023560524,
0.10057824850082397... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,676 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+Cl]- | null | null | 304.05127 | 20 | null | null | 391 | 5,117 | -0.006362 | C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl | 0.028642 | [
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"COC(=O)C1(CC2=C(CC13CC3)CN(C2)C=O)Cl",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"CN(C)C(=O)C(C1=CC2=C(C... | [
0.02864239364862442,
0.028009239584207535,
0.02222635969519615,
0.021541960537433624,
0.021412376314401627,
0.018582189455628395,
0.01798793114721775,
0.017856599763035774,
0.01712290570139885,
0.016745280474424362,
0.016353990882635117,
0.01628660410642624,
0.01602114737033844,
0.01589833... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,677 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+Cl]- | null | null | 304.05127 | 20 | null | null | 325 | 5,117 | -0.007025 | C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl | 0.027501 | [
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"COC(=O)C1(CC2=C(CC13CC3)CN(C2)C=O)Cl",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"CN(C)C(=O)C(C1=CC2=C(C... | [
0.02750072441995144,
0.025441862642765045,
0.019162125885486603,
0.018676195293664932,
0.017632439732551575,
0.016376670449972153,
0.0162479467689991,
0.014515724964439869,
0.01423075795173645,
0.014221925288438797,
0.013823294080793858,
0.013810457661747932,
0.013737195171415806,
0.012861... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,678 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+Cl]- | null | null | 304.05127 | 15 | null | null | 273 | 5,117 | -0.00615 | C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl | 0.028363 | [
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"COC(=O)C1(CC2=C(CC13CC3)CN(C2)C=O)Cl",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"CC1(COC2=C(C=C(C(=C2)C... | [
0.028362685814499855,
0.025403693318367004,
0.018506143242120743,
0.01808776706457138,
0.017683546990156174,
0.01663644053041935,
0.014866655692458153,
0.014460789039731026,
0.014173431321978569,
0.01364235207438469,
0.01362927071750164,
0.013212999328970909,
0.012899425812065601,
0.012785... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,679 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+Cl]- | null | null | 304.05127 | 20 | null | null | 664 | 5,117 | -0.002952 | C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl | 0.039592 | [
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"COC(=O)C1(CC2=C(CC13CC3)CN(C2)C=O)Cl",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"CC1CCC(CC1)OC2=C(C=C(C... | [
0.03959166631102562,
0.03450704365968704,
0.030351843684911728,
0.028203453868627548,
0.027062442153692245,
0.02639101631939411,
0.0248857494443655,
0.02468769997358322,
0.02464282512664795,
0.02442437782883644,
0.024305032566189766,
0.023713629692792892,
0.023560935631394386,
0.0232464019... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,680 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+FA]- | null | null | 314.08007 | 20 | null | null | 649 | 5,117 | -0.004236 | C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl | 0.033947 | [
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"CN(C)C(=O)C(C1=CC2=C(C=C1)OCCCO2)Cl",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"COC(=O)C1(CC2=C(CC13CC3... | [
0.033946722745895386,
0.0338234081864357,
0.028830528259277344,
0.02876098081469536,
0.027612561360001564,
0.025252727791666985,
0.02521931752562523,
0.024329112842679024,
0.023679984733462334,
0.023665525019168854,
0.023326966911554337,
0.023027310147881508,
0.0228255707770586,
0.02275320... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,681 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+FA]- | null | null | 314.08007 | 20 | null | null | 278 | 5,117 | -0.005704 | C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl | 0.02713 | [
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"COC(=O)C1(CC2=C(CC13CC3)CN(C2)C=O)Cl",
"CN(C)C(=O)C(C1=CC2=C(C... | [
0.027129799127578735,
0.025209123268723488,
0.019056709483265877,
0.017745032906532288,
0.017135974019765854,
0.01690058968961239,
0.015217769891023636,
0.014685355126857758,
0.014374442398548126,
0.014332775957882404,
0.014316575601696968,
0.013534286059439182,
0.013159440830349922,
0.012... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,682 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+FA]- | null | null | 314.08007 | 15 | null | null | 280 | 5,117 | -0.005949 | C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl | 0.027087 | [
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"COC(=O)C1(CC2=C(CC13CC3)CN(C2)C=O)Cl",
"COC1=C(C=C2C(=C1C3(CC3... | [
0.02708665281534195,
0.024547260254621506,
0.018756210803985596,
0.017187103629112244,
0.016411155462265015,
0.01640533097088337,
0.015101537108421326,
0.01418004184961319,
0.014119264669716358,
0.013884756714105606,
0.013777903281152248,
0.012998899444937706,
0.012712542898952961,
0.01231... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,683 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+FA]- | null | null | 314.08007 | 20 | null | null | 1,217 | 5,117 | -0.009907 | CCN(CCC(=O)O)C(=O)C1=CC(=C(C=C1)C)Cl | 0.023734 | [
"CCN(CCC(=O)O)C(=O)C1=CC(=C(C=C1)C)Cl",
"COC(=O)C1=CC(=CC=C1)NC(=O)CCCCCl",
"C1=CC(=CC=C1CCCC(CC(=O)NO)C=O)Cl",
"C1=CC(=CC=C1C=CC(=O)NCCOCCO)Cl",
"CCN(CCC(=O)O)C(=O)C1=C(C=C(C=C1)C)Cl",
"CCOC(=O)CC=C(C1=CC=C(C=C1)Cl)NOC",
"CCN(CCC(=O)O)C(=O)C1=CC(=C(C=C1)Cl)C",
"CCC(=O)N(CCC(=O)O)C1=CC(=C(C=C1)C)Cl",
... | [
0.02373352088034153,
0.02333282120525837,
0.02179468795657158,
0.021495968103408813,
0.02133265696465969,
0.021275080740451813,
0.02052428387105465,
0.02034131810069084,
0.020033545792102814,
0.01959742046892643,
0.018846984952688217,
0.018390631303191185,
0.018032781779766083,
0.017905978... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,684 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+H-H2O]+ | null | null | 252.07859 | 20 | null | null | 1,063 | 5,117 | -0.014224 | CC1(C(C2=CC=CC=C2O1)C(N(C)C(=O)O)Cl)C | 0.044658 | [
"CC1(C(C2=CC=CC=C2O1)C(N(C)C(=O)O)Cl)C",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC.COC1=CC2=C(C=C1)C(=CN2)C=O.C(=O)Cl",
"CC(C)(C)OC(=O)N1C(CC2=C1C=CC=C2Cl)O",
"C1C=CC2(C1C34C2(CC3O)C(C4CN)Cl)C(=O)O",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"CC1(CC2=C(O1)C(=CC=... | [
0.04465830326080322,
0.04147437587380409,
0.0391349270939827,
0.03855082392692566,
0.03738119453191757,
0.03713744133710861,
0.03653931990265846,
0.036361802369356155,
0.03294753283262253,
0.03143785893917084,
0.03125704452395439,
0.031148245558142662,
0.030058827251195908,
0.0299623757600... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,685 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+H-H2O]+ | null | null | 252.07859 | 60 | null | null | 1,217 | 5,117 | -0.009907 | CCN(CCC(=O)O)C(=O)C1=CC(=C(C=C1)C)Cl | 0.023734 | [
"CCN(CCC(=O)O)C(=O)C1=CC(=C(C=C1)C)Cl",
"COC(=O)C1=CC(=CC=C1)NC(=O)CCCCCl",
"C1=CC(=CC=C1CCCC(CC(=O)NO)C=O)Cl",
"C1=CC(=CC=C1C=CC(=O)NCCOCCO)Cl",
"CCN(CCC(=O)O)C(=O)C1=C(C=C(C=C1)C)Cl",
"CCOC(=O)CC=C(C1=CC=C(C=C1)Cl)NOC",
"CCN(CCC(=O)O)C(=O)C1=CC(=C(C=C1)Cl)C",
"CCC(=O)N(CCC(=O)O)C1=CC(=C(C=C1)C)Cl",
... | [
0.02373352088034153,
0.02333282120525837,
0.02179468795657158,
0.021495968103408813,
0.02133265696465969,
0.021275080740451813,
0.02052428387105465,
0.02034131810069084,
0.020033545792102814,
0.01959742046892643,
0.018846984952688217,
0.018390631303191185,
0.018032781779766083,
0.017905978... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,686 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+H-H2O]+ | null | null | 252.07859 | 30 | null | null | 269 | 5,117 | 0.001102 | CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O | 0.044079 | [
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"CC(C)(C)OC(=O)N1C(CC2=C1C=CC=C2Cl)O",
"CC1(C(C2=CC=CC=C2O1)C(N(C)C(=O)O)Cl)C",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"CC.COC1=CC2=C(C=C1)C(=CN2)C=O.C(=O)Cl",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C2CO2)Cl",
"C1CC(C1)(C2=C3C(=C... | [
0.04407884180545807,
0.035723716020584106,
0.03489743918180466,
0.03423015773296356,
0.03302200138568878,
0.03207746148109436,
0.03153277561068535,
0.03152753412723541,
0.027471499517560005,
0.027211930602788925,
0.026132525876164436,
0.026041284203529358,
0.025961576029658318,
0.025791453... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,687 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+H-H2O]+ | null | null | 252.07859 | 20 | null | null | 966 | 5,117 | -0.032075 | CC1(C(C2=CC=CC=C2O1)C(N(C)C(=O)O)Cl)C | 0.03099 | [
"CC1(C(C2=CC=CC=C2O1)C(N(C)C(=O)O)Cl)C",
"C1C=CC2(C1C34C2(CC3O)C(C4CN)Cl)C(=O)O",
"CC(C)(C)OC(=O)N1C(CC2=C1C=CC=C2Cl)O",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"CC1(CC2=C(O1)C(=CC=C2)C(N(C)C(=O)O)Cl)C",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC(C)(C)OC(=O)N... | [
0.03098980337381363,
0.026555517688393593,
0.025234153494238853,
0.02334270440042019,
0.01902254857122898,
0.018928073346614838,
0.017441648989915848,
0.016143541783094406,
0.015975285321474075,
0.015376785770058632,
0.01473630778491497,
0.013874933123588562,
0.012869818136096,
0.012560322... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,688 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+H]+ | null | null | 270.08915 | 20 | null | null | 68 | 5,117 | 0.061672 | C=CCOCCN1C(=O)C2CC=C(CC2C1=O)Cl | 0.092013 | [
"C=CCOCCN1C(=O)C2CC=C(CC2C1=O)Cl",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"C1CC(OC1)CN2C=CC=C(C2=O)CCC(=O)Cl",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"C=C(CNCC(C1=CC2=C(C=C1)OCCO2)O)Cl",
"CC1COC(CN1C2=C(C=C(C=C2)Cl)C=O)CO",
"C1CNCCC1C2=C3C(=CC(=C2O)Cl)OCCO3",
"CC.COC1=CC2=C(C=C1)C(=CN2)C=O.C(=O)Cl",... | [
0.09201258420944214,
0.08698885142803192,
0.08337368071079254,
0.07975268363952637,
0.0796576589345932,
0.07635578513145447,
0.0751475840806961,
0.07502910494804382,
0.07374857366085052,
0.07311852276325226,
0.07253235578536987,
0.0724870041012764,
0.07242681086063385,
0.07232987880706787,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,689 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+H]+ | null | null | 270.08915 | 20 | null | null | 250 | 5,117 | 0.053523 | CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C | 0.087295 | [
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"CC.COC1=CC2=C(C=C1)C(=CN2)C=O.C(=O)Cl",
"C1CC(OC1)CN2C=CC=C(C2=O)CCC(=O)Cl",
"CC1CCC(CC1)OC2=C(C=CC(=N2)Cl)C(=O)O",
"C=CCOCCN1C(=O)C2CC=C(CC2C1=O)Cl",
"CC(C)C1=C(C2=C(C=C1C(=O)CN)OCCO2)Cl",
"C1CNCCC1C2=C3C(=CC(=C2O)Cl)OCC... | [
0.08729515224695206,
0.08419794589281082,
0.08402957022190094,
0.08233416080474854,
0.07950529456138611,
0.0794903114438057,
0.07860779762268066,
0.07849877327680588,
0.07802067697048187,
0.07702527940273285,
0.07690656930208206,
0.0757623240351677,
0.07518581300973892,
0.07465389370918274... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,690 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+H]+ | null | null | 270.08915 | 60 | null | null | 284 | 5,117 | 0.069651 | COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC | 0.104451 | [
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"C1CC(OC1)CN2C=CC=C(C2=O)CCC(=O)Cl",
"C1=COC(=C1)COCCCNCC2=CC=C(O2)Cl",
"C1COC2=C(O1)C(=CC(=C2C=O)Cl)CCCCN",
"C1C(OC2=CC=CC=C2O1)C(=O)NCCCCCl",
"CC(CCCCl)NC(=O)C1=CC2=C(C=C1)OCO2",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"C=CCOCCN1C(=O)C2CC=C(CC2C1=O)Cl",
"C1C(N... | [
0.10445096343755722,
0.10191226750612259,
0.09932891279459,
0.09830725193023682,
0.09818369895219803,
0.09756386280059814,
0.09701341390609741,
0.09639468789100647,
0.09627872705459595,
0.09530850499868393,
0.0947180986404419,
0.09431789815425873,
0.09328117221593857,
0.09255868941545486,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,691 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+H]+ | null | null | 270.08915 | 20 | null | null | 1,124 | 5,117 | 0.028396 | CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2 | 0.080839 | [
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"CC1CCC(CC1)OC2=C(C=C(C=N2)Cl)C(=O)O",
"CC1CCC(CC1)OC2=C(C=CC(=N2)Cl)C(=O)O",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C2CO2)Cl",
"CC(C)(C)OC(=O)N1C(CC2=C1C=CC=C2Cl)O",
"C1CCC(CC1)COC2=C(C=C(C=N2)Cl)C(=O)O",
"CC1CCC(CC1)OC2=C(C=C(C... | [
0.08083853125572205,
0.07983960956335068,
0.07798769325017929,
0.0777156874537468,
0.07667571306228638,
0.07611625641584396,
0.07608441263437271,
0.07555261999368668,
0.07432803511619568,
0.07424946874380112,
0.07377976179122925,
0.07357190549373627,
0.07283573597669601,
0.0722394362092018... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,692 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+H]+ | null | null | 270.08915 | 45 | null | null | 15 | 5,117 | 0.062592 | CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C | 0.077374 | [
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"C1COC2=C(O1)C(=CC(=C2C=O)Cl)CCCCN",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"C=CCOCCN1C(=O)C2CC=C(CC2C1=O)Cl",
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"C1CC(OC1)CN2C=CC=C(C2=O)CCC(=O)Cl",
"CC1CCC(CC1)OC2=C(C=CC(=N2)Cl)C(=O)O",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=... | [
0.07737447321414948,
0.07252620160579681,
0.06956541538238525,
0.06911277025938034,
0.06899495422840118,
0.06711138784885406,
0.06698894500732422,
0.06661312282085419,
0.0663311555981636,
0.06545375287532806,
0.06472096592187881,
0.06349508464336395,
0.06331461668014526,
0.0627937838435173... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,693 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+H]+ | null | null | 270.08915 | 60 | null | null | 272 | 5,117 | 0.069878 | COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC | 0.104115 | [
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"C1CC(OC1)CN2C=CC=C(C2=O)CCC(=O)Cl",
"C1=COC(=C1)COCCCNCC2=CC=C(O2)Cl",
"C1C(OC2=CC=CC=C2O1)C(=O)NCCCCCl",
"C1COC2=C(O1)C(=CC(=C2C=O)Cl)CCCCN",
"CC(CCCCl)NC(=O)C1=CC2=C(C=C1)OCO2",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"C=CCOCCN1C(=O)C2CC=C(CC2C1=O)Cl",
"C1C(N... | [
0.10411451756954193,
0.10181073844432831,
0.0994972363114357,
0.09790526330471039,
0.09785890579223633,
0.09768598526716232,
0.09623441100120544,
0.096066415309906,
0.09574948251247406,
0.0953284427523613,
0.09456799924373627,
0.09427562355995178,
0.0931912362575531,
0.09247323870658875,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,694 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+H]+ | null | null | 270.08915 | 20 | null | null | 1,028 | 5,117 | 0.029241 | CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2 | 0.080117 | [
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C2CO2",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"CC1CCC(CC1)OC2=C(C=CC(=N2)Cl)C(=O)O",
"CC1CCC(CC1)OC2=C(C=C(C=N2)Cl)C(=O)O",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C2CO2)Cl",
"C1CCC(CC1)COC2=C(C=C(C=N2)Cl)C(=O)O",
"CC(C)(C)OC(=O)N1C(CC2=C1C=CC=C2Cl)O",
"CC1CCC(CC1)OC2=C(C=C(C... | [
0.08011668920516968,
0.07890129089355469,
0.07738940417766571,
0.07734375447034836,
0.07584771513938904,
0.07540047913789749,
0.07498391717672348,
0.07486758381128311,
0.07324334979057312,
0.07269387692213058,
0.07261423021554947,
0.07227974385023117,
0.07217226922512054,
0.070957846939563... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,695 | test | CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1 | [M+H]+ | null | null | 270.08915 | 45 | null | null | 13 | 5,117 | 0.061699 | CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C | 0.075605 | [
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"C1COC2=C(O1)C(=CC(=C2C=O)Cl)CCCCN",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"C=CCOCCN1C(=O)C2CC=C(CC2C1=O)Cl",
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"CC1CCC(CC1)OC2=C(C=CC(=N2)Cl)C(=O)O",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"C1CC(OC1)CN2C=CC=C(C2=O)CCC(=O)C... | [
0.07560471445322037,
0.07060863822698593,
0.06786345690488815,
0.06765565276145935,
0.06700921058654785,
0.06641397625207901,
0.06589456647634506,
0.06575006246566772,
0.06476171314716339,
0.06368281692266464,
0.06326933205127716,
0.06306418776512146,
0.061699278652668,
0.06156096607446670... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,696 | test | CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O | [M-H]- | null | null | 268.07459 | 20 | null | null | 2,678 | 5,117 | -0.026227 | C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl | 0.036456 | [
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl",
"COC1=C(C=C2C(=C1C3(CC3)N)OCCCO2)Cl",
"COC(=O)C1(CC2=C(CC13CC3)... | [
0.03645595163106918,
0.032442234456539154,
0.03153057023882866,
0.03138641268014908,
0.030082643032073975,
0.029079120606184006,
0.028203783556818962,
0.027640435844659805,
0.02605234645307064,
0.024839647114276886,
0.02431866154074669,
0.024003975093364716,
0.023802857846021652,
0.0236213... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,697 | test | CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O | [M-H]- | null | null | 268.07459 | 20 | null | null | 2,450 | 5,117 | -0.024108 | C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl | 0.037083 | [
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl",
"COC1=C(C=C2C(=C1C3(CC3)N)OCCCO2)Cl",
"COC(=O)C1(CC2=C(CC13CC3)... | [
0.03708253055810928,
0.03200991824269295,
0.03046390227973461,
0.03018404357135296,
0.02959185279905796,
0.027792295441031456,
0.02576703578233719,
0.02536025270819664,
0.024502258747816086,
0.022857066243886948,
0.022835975512862206,
0.022781284525990486,
0.022515229880809784,
0.022312637... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,698 | test | CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O | [M-H]- | null | null | 268.07459 | 60 | null | null | 2,475 | 5,117 | -0.028365 | CCN(CCC(=O)O)C(=O)C1=CC(=C(C=C1)C)Cl | 0.023734 | [
"CCN(CCC(=O)O)C(=O)C1=CC(=C(C=C1)C)Cl",
"COC(=O)C1=CC(=CC=C1)NC(=O)CCCCCl",
"C1=CC(=CC=C1CCCC(CC(=O)NO)C=O)Cl",
"C1=CC(=CC=C1C=CC(=O)NCCOCCO)Cl",
"CCN(CCC(=O)O)C(=O)C1=C(C=C(C=C1)C)Cl",
"CCOC(=O)CC=C(C1=CC=C(C=C1)Cl)NOC",
"CCN(CCC(=O)O)C(=O)C1=CC(=C(C=C1)Cl)C",
"CCC(=O)N(CCC(=O)O)C1=CC(=C(C=C1)C)Cl",
... | [
0.02373352088034153,
0.02333282120525837,
0.02179468795657158,
0.021495968103408813,
0.02133265696465969,
0.021275080740451813,
0.02052428387105465,
0.02034131810069084,
0.020033545792102814,
0.01959742046892643,
0.018846984952688217,
0.018390631303191185,
0.018032781779766083,
0.017905978... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,699 | test | CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O | [M-H]- | null | null | 268.07459 | 30 | null | null | 1,763 | 5,117 | 0.000277 | CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C | 0.046091 | [
"CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C",
"COC1=C(C=C2C(=C1C3(CC3)N)OCCCO2)Cl",
"C1C(OC2=C1C=C(C=C2)Cl)CNCCCC(=O)O",
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"COC1=C(C=C(C=C1)C(=O)N(CCCl)C2CC2)O",
"CC1(CC2=C(O1)C(=CC=C2)CN(CCl)C(=O)O)C",
"C1CC(=O)NC2=C1C=C(C=C2)C(C... | [
0.04609149321913719,
0.03868761658668518,
0.035981185734272,
0.03578364849090576,
0.03572002425789833,
0.03523727506399155,
0.03382761776447296,
0.03357216715812683,
0.03314458578824997,
0.03286687284708023,
0.03256881237030029,
0.03237761929631233,
0.03237743675708771,
0.03222977370023727... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,700 | test | CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O | [M-H]- | null | null | 268.07459 | 20 | null | null | 2,257 | 5,117 | -0.023683 | C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl | 0.035939 | [
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC(C)(C)OC=O.C1C2=C(C=C(C=C2)Cl)NC1=O",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC1(COC1)COC2=C(C=C(C=C2)C(=O)CN)Cl",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl",
"COC(=O)C1(CC2=C(CC13CC3)CN(C2)C=O)Cl",
"COC1=C(C=C2C(=C1C3(CC3... | [
0.03593883663415909,
0.02875102311372757,
0.025752555578947067,
0.025708969682455063,
0.02541850134730339,
0.02504740096628666,
0.023151235654950142,
0.022922538220882416,
0.020652662962675095,
0.019560789689421654,
0.01926540583372116,
0.01917848363518715,
0.019104672595858574,
0.01843659... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,701 | test | CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O | [M-H]- | null | null | 268.07459 | 20 | null | null | 3,029 | 5,117 | 0.019001 | CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C | 0.081947 | [
"CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C",
"COC1=C(C=C2C(=C1C3(CC3)N)OCCCO2)Cl",
"COC1=C(C=C(C=C1)C(C(=O)NC2CC2)Cl)OC",
"CC.COC1=CC2=C(C=C1)C(=CN2)C=O.C(=O)Cl",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CN(C)C(=O)C(C1=CC2=C(C=C1)OCCCO2)Cl",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"CC(C)C1=C(C2=C(C=C1C(=... | [
0.08194709569215775,
0.07865789532661438,
0.07748495042324066,
0.07734369486570358,
0.07694589346647263,
0.07597802579402924,
0.07534212619066238,
0.07452267408370972,
0.07414426654577255,
0.07404853403568268,
0.07395564764738083,
0.07370824366807938,
0.07283874601125717,
0.072812616825103... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,702 | test | CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O | [M-H]- | null | null | 268.07459 | 20 | null | null | 2,751 | 5,117 | 0.024063 | CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C | 0.081407 | [
"CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C",
"CC1(COC2=C(C=C(C(=C2)C(=O)CN)Cl)OC1)C",
"CC.COC1=CC2=C(C=C1)C(=CN2)C=O.C(=O)Cl",
"COC1=C(C=C2C(=C1C3(CC3)N)OCCCO2)Cl",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CN(C)C(=O)C(C1=CC2=C(C=C1)OCCCO2)Cl",
"COC1=C(C=C(C=C1)C(C(=O)NC2CC2)Cl)OC",
"CC1(COC1)COC2=C(C=C(C=... | [
0.08140681684017181,
0.07477442920207977,
0.07360488921403885,
0.07321210950613022,
0.07302973419427872,
0.07254977524280548,
0.07234212756156921,
0.07221152633428574,
0.07169453054666519,
0.07106868177652359,
0.06998064368963242,
0.0699472725391388,
0.0698712170124054,
0.06984630972146988... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,703 | test | CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O | [M-H]- | null | null | 268.07459 | 60 | null | null | 36 | 5,117 | 0.092961 | COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC | 0.111937 | [
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"C1CC1(CCCl)CNC(=O)C2=CC(=C(C=C2)O)O",
"CC=CC1=C(C(=O)N(C1=O)CCCC(=O)CCl)C",
"C1=COC(=C1)COCCCNCC2=CC=C(O2)Cl",
"CC1=C(C=CC(=C1)C(=O)CNCCCC(=O)O)Cl",
"C1C(OC2=C1C=C(C=C2)Cl)CNCCCC(=O)O",
"C1COC2=C(O1)C(=CC(=C2C=O)Cl)CCCCN",
"CN1CC(OC2=C(C1=O)C=CC(=C2)OC)CCCl",
"C... | [
0.111937016248703,
0.10683828592300415,
0.10638265311717987,
0.10576065629720688,
0.10523481667041779,
0.10371331125497818,
0.1023506224155426,
0.10160034894943237,
0.10130418837070465,
0.10122319310903549,
0.10077694058418274,
0.10043229162693024,
0.0997975543141365,
0.0995841771364212,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,704 | test | CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O | [M-H]- | null | null | 268.07459 | 30 | null | null | 1,195 | 5,117 | 0.072225 | CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C | 0.121199 | [
"CC1(C(N(C(=O)O1)C2=CC=C(C=C2)OC)CCl)C",
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"CC1C(OC(=O)N1CCCl)C2=CC=C(C=C2)OC",
"CC1(CN(C(=O)O1)CC2=CC=C(C=C2)OC)CCl",
"COCCCC1C(=O)NC2=C(O1)C=CC(=C2)CCl",
"COC1=CC(=C(C=C1)OC)N2CC(CC2=O)CCl",
"COC1=CC(=C(C=C1)N2CC(CC2=O)CCl)OC",
"CN1CC(OC2=C(C1=O)C=CC(=C2)OC)CCCl",
... | [
0.12119922786951065,
0.11595796793699265,
0.11351935565471649,
0.11268013715744019,
0.1111929640173912,
0.10881780087947845,
0.10859251022338867,
0.10809408873319626,
0.10790593922138214,
0.1060653030872345,
0.10596197098493576,
0.10592340677976608,
0.10569082200527191,
0.10467655956745148... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,705 | test | CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O | [M-H]- | null | null | 268.07459 | 20 | null | null | 3,076 | 5,117 | 0.000825 | CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl | 0.06974 | [
"CC(C)(C)OC(=O)N1C(CC2C1C#C2)C(=O)CCl",
"C1CC(C1)(C2=C3C(=CC(=C2O)Cl)OCCCO3)N",
"CC1(CC2=C(O1)C(=CC=C2)C(N(C)C(=O)O)Cl)C",
"COC1=C(C=C2C(=C1C3(CC3)N)OCCCO2)Cl",
"CN(C)C(=O)C(C1=CC2=C(C=C1)OCCCO2)Cl",
"C1CC2CC1C3C2C(=O)N(C3=O)CCCC(=O)Cl",
"CC.COC1=CC2=C(C=C1)C(=CN2)C=O.C(=O)Cl",
"CC1(C(N(C(=O)O1)C2=CC=... | [
0.06974036991596222,
0.06902767717838287,
0.0676879733800888,
0.06606477499008179,
0.06534960865974426,
0.06500811874866486,
0.06387757509946823,
0.06371825188398361,
0.06303258240222931,
0.06261111795902252,
0.06250573694705963,
0.062465716153383255,
0.061565615236759186,
0.06126397848129... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,706 | test | CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O | [M+H]+ | null | null | 270.08915 | 20 | null | null | 605 | 5,117 | 0.076439 | COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC | 0.134965 | [
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"C1COC2=C(O1)C(=CC(=C2C=O)Cl)CCCCN",
"CN1CC(OC2=C(C1=O)C=CC(=C2)OC)CCCl",
"C1=COC(=C1)COCCCNCC2=CC=C(O2)Cl",
"C1CC1(CCCl)CNC(=O)C2=CC(=C(C=C2)O)O",
"COCCCC1C(=O)NC2=C(O1)C=CC(=C2)CCl",
"CN1CC(OC2=C(C1=O)C=C(C=C2)OC)CCCl",
"C1C(NC2=C(O1)C=CC(=C2)OCCCCCl)C=O",
"CC1... | [
0.13496531546115875,
0.12615850567817688,
0.1233963817358017,
0.12227819114923477,
0.12196268886327744,
0.1200529932975769,
0.11761124432086945,
0.11688055098056793,
0.1159541979432106,
0.11532141268253326,
0.1151135265827179,
0.11506500840187073,
0.11504220217466354,
0.11372102797031403,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,707 | test | CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O | [M+H]+ | null | null | 270.08915 | 20 | null | null | 624 | 5,117 | 0.074017 | COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC | 0.13034 | [
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"C1COC2=C(O1)C(=CC(=C2C=O)Cl)CCCCN",
"CN1CC(OC2=C(C1=O)C=CC(=C2)OC)CCCl",
"COCCCC1C(=O)NC2=C(O1)C=CC(=C2)CCl",
"C1COC2=C(O1)C(=CC(=C2CCCCN)Cl)C=O",
"C1CC1(CCCl)CNC(=O)C2=CC(=C(C=C2)O)O",
"CC1=CC(=C(C=C1C(=O)C2CNCCO2)Cl)OC",
"C1=COC(=C1)COCCCNCC2=CC=C(O2)Cl",
"CC1... | [
0.13033992052078247,
0.12352200597524643,
0.11837229132652283,
0.11830148100852966,
0.11604750901460648,
0.11594957858324051,
0.11581675708293915,
0.11506891995668411,
0.11424363404512405,
0.11361527442932129,
0.11261071264743805,
0.11242373287677765,
0.11082330346107483,
0.109530508518219... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,708 | test | CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O | [M+H]+ | null | null | 270.08915 | 60 | null | null | 336 | 5,117 | 0.078512 | COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC | 0.12376 | [
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"COCCOCCCOC1=C(C=CC(=C1)Cl)C#N",
"COCCCOCCOC1=C(C=CC(=C1)Cl)C#N",
"COCCOCCCOC1=CC(=C(C=C1)C#N)Cl",
"COCCCOCCOC1=CC(=C(C=C1)C#N)Cl",
"C1COC2=C(O1)C(=CC(=C2C=O)Cl)CCCCN",
"C1=COC(=C1)COCCCNCC2=CC=C(O2)Cl",
"CC1=CC(=C(C=C1C(=O)C2CNCCO2)Cl)OC",
"COCCCOCCOC1=C(C(=CC=C... | [
0.12375994771718979,
0.12259156256914139,
0.12256784737110138,
0.12247543036937714,
0.12224580347537994,
0.11810217797756195,
0.1173459142446518,
0.11591187119483948,
0.11577080935239792,
0.11577041447162628,
0.1148400753736496,
0.11412990093231201,
0.11385488510131836,
0.1135859489440918,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,709 | test | CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O | [M+H]+ | null | null | 270.08915 | 15 | null | null | 552 | 5,117 | 0.075526 | COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC | 0.122572 | [
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"C1COC2=C(O1)C(=CC(=C2C=O)Cl)CCCCN",
"CC1=CC(=C(C=C1C(=O)C2CNCCO2)Cl)OC",
"COCCCC1C(=O)NC2=C(O1)C=CC(=C2)CCl",
"COC(=O)C1=CC(=C(C=C1)OC2CCNCC2)Cl",
"CN1CC(OC2=C(C1=O)C=CC(=C2)OC)CCCl",
"C1COC2=C(O1)C(=CC(=C2CCCCN)Cl)C=O",
"C1CC(OC1)CN2C=CC=C(C2=O)CCC(=O)Cl",
"C1C... | [
0.12257183343172073,
0.117696613073349,
0.11768326163291931,
0.11697624623775482,
0.11197695136070251,
0.11186261475086212,
0.11134713888168335,
0.1110929474234581,
0.11089132726192474,
0.10903578251600266,
0.10848984867334366,
0.1084352433681488,
0.10714340955018997,
0.10694867372512817,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,710 | test | CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O | [M+H]+ | null | null | 270.08915 | 20 | null | null | 383 | 5,117 | 0.080611 | COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC | 0.125274 | [
"COC1=C(C=C2C(=C1)CN(C2=O)CCCCl)OC",
"COCCOCCCOC1=C(C=CC(=C1)Cl)C#N",
"COCCCOCCOC1=C(C=CC(=C1)Cl)C#N",
"CC1=CC(=C(C=C1C(=O)C2CNCCO2)Cl)OC",
"COCCOCCCOC1=CC(=C(C=C1)C#N)Cl",
"C1COC2=C(O1)C(=CC(=C2C=O)Cl)CCCCN",
"COCCCOCCOC1=CC(=C(C=C1)C#N)Cl",
"COCCCC1C(=O)NC2=C(O1)C=CC(=C2)CCl",
"C1=COC(=C1)COCCCNCC... | [
0.1252739131450653,
0.12206221371889114,
0.12205377221107483,
0.12106066942214966,
0.12073466181755066,
0.12065216153860092,
0.12049217522144318,
0.11847004294395447,
0.11753840744495392,
0.11600986123085022,
0.11597558856010437,
0.11530067026615143,
0.11528308689594269,
0.1149896830320358... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,711 | test | CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1 | [M-H]- | null | null | 300.04667 | 20 | null | null | 2 | 1,745 | 0.10839 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.111586 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CCC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(C=C1)C(=O)Cl)S(=O)(=O)N2CCCCC2",
"CC... | [
0.11158593744039536,
0.10839011520147324,
0.10540295392274857,
0.10297811031341553,
0.09884703904390335,
0.0929318442940712,
0.08970088511705399,
0.08846040070056915,
0.08776579052209854,
0.0866946205496788,
0.08668126910924911,
0.08620896190404892,
0.08545872569084167,
0.08442529290914536... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,712 | test | CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1 | [M-H]- | null | null | 300.04667 | 20 | null | null | 2 | 1,745 | 0.098785 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.104584 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"CS(=O)(=O)N1CCCC(C1)C(=O)C2=CC=C(C=C2)Cl",
"CCC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"CC... | [
0.10458362847566605,
0.09878484159708023,
0.09565547108650208,
0.09050779789686203,
0.08721797168254852,
0.08286884427070618,
0.0815359354019165,
0.08052989840507507,
0.08039978891611099,
0.07831759750843048,
0.07816717028617859,
0.07733764499425888,
0.07728619873523712,
0.0771175995469093... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,713 | test | CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1 | [M-H]- | null | null | 300.04667 | 30 | null | null | 2 | 1,745 | 0.107262 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.111474 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"CCC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(C=C1)C(=O)Cl)S(=O)(=O)N2CCCCC2",
"CC... | [
0.1114739179611206,
0.10726189613342285,
0.09970645606517792,
0.09892885386943817,
0.09732279926538467,
0.0913107693195343,
0.08788131177425385,
0.08787770569324493,
0.08780225366353989,
0.087778739631176,
0.08592681586742401,
0.08523551374673843,
0.08460915833711624,
0.08448445051908493,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,714 | test | CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1 | [M-H]- | null | null | 300.04667 | 20 | null | null | 2 | 1,745 | 0.096277 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.097724 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CCC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"CS(=O)(=O)N1CCCC(C1)C(=O)C2=CC=C(C=C2)Cl",
"CC... | [
0.09772393852472305,
0.0962773934006691,
0.09164656698703766,
0.08610768616199493,
0.08393929898738861,
0.07602763921022415,
0.07598519325256348,
0.07437165081501007,
0.07304476201534271,
0.07176502048969269,
0.07156950980424881,
0.071476511657238,
0.07112409919500351,
0.070558562874794,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,715 | test | CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1 | [M-H]- | null | null | 300.04667 | 30 | null | null | 2 | 1,745 | 0.106873 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.110769 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"CCC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)Cl",
"CC... | [
0.1107693538069725,
0.1068730279803276,
0.09885913878679276,
0.09825405478477478,
0.09604775905609131,
0.09058033674955368,
0.08732388913631439,
0.08715149760246277,
0.087107352912426,
0.08697697520256042,
0.08571483939886093,
0.08454278856515884,
0.08394993096590042,
0.08371289074420929,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,716 | test | CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1 | [M-H]- | null | null | 300.04667 | 20 | null | null | 1 | 1,745 | 0.098401 | CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1 | 0.098401 | [
"CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1",
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"CCC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)Cl",
"CS... | [
0.0984012633562088,
0.09715546667575836,
0.09054331481456757,
0.08370376378297806,
0.08240062743425369,
0.07575393468141556,
0.07534225285053253,
0.07506760954856873,
0.07156100869178772,
0.07145150005817413,
0.0712554082274437,
0.07096725702285767,
0.07039229571819305,
0.07034711539745331... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,717 | test | CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O | [M-H]- | null | null | 300.04667 | 20 | null | null | 5 | 1,742 | 0.09847 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.11403 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O",
"CCC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(C=C1)C(=O)Cl)S(=O)(=O)N2CCCCC2",
"CC1C... | [
0.11403020471334457,
0.10853685438632965,
0.10511010885238647,
0.10220490396022797,
0.0984698161482811,
0.09708504378795624,
0.0934138298034668,
0.09070371836423874,
0.09029244631528854,
0.09007634222507477,
0.08962472528219223,
0.08948944509029388,
0.0892065018415451,
0.08738447725772858,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,718 | test | CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O | [M-H]- | null | null | 300.04667 | 20 | null | null | 3 | 1,742 | 0.090618 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.098569 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"CCC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)Cl",
"CS(=... | [
0.098568856716156,
0.09180505573749542,
0.09061791002750397,
0.08573047816753387,
0.084168940782547,
0.07839690148830414,
0.07819481194019318,
0.07571949064731598,
0.07351894676685333,
0.07346593588590622,
0.07298964262008667,
0.07279001176357269,
0.07162279635667801,
0.07156717777252197,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,719 | test | CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O | [M-H]- | null | null | 300.04667 | 45 | null | null | 5 | 1,742 | 0.09689 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.11494 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O",
"CCC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(C=C1)C(=O)Cl)S(=O)(=O)N2CCCCC2",
"CC1C... | [
0.11494032293558121,
0.1025274395942688,
0.10176843404769897,
0.0985136404633522,
0.09689034521579742,
0.09480486810207367,
0.09168656170368195,
0.09144144505262375,
0.09122048318386078,
0.09094090014696121,
0.08996407687664032,
0.08852784335613251,
0.08768878877162933,
0.08763191103935242... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,720 | test | CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O | [M-H]- | null | null | 300.04667 | 60 | null | null | 31 | 1,742 | 0.073204 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.10752 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCCC(C1)C(=O)C2=CC=C(C=C2)Cl",
"CC1C(S(=O)(=O)CCN1C(=O)C2=CC=C(C=C2)Cl)C",
"COC(=O)CC1CCCCN1C(=O)C2=CC=C(S2)Cl",
"C... | [
0.10751979053020477,
0.09857545793056488,
0.09236782789230347,
0.09147609025239944,
0.08724766969680786,
0.0865633636713028,
0.08450312167406082,
0.0835154801607132,
0.08332514762878418,
0.0825803130865097,
0.08136089891195297,
0.07898208498954773,
0.07898008078336716,
0.07877378165721893,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,721 | test | CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O | [M-H]- | null | null | 300.04667 | 20 | null | null | 2 | 1,742 | 0.090046 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.092839 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)Cl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"CCC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"CS(=... | [
0.0928393006324768,
0.09004580974578857,
0.08717438578605652,
0.07986380159854889,
0.07438033819198608,
0.07418132573366165,
0.07154551148414612,
0.07083045691251755,
0.06887159496545792,
0.06852880120277405,
0.06828825175762177,
0.06758943945169449,
0.06744407117366791,
0.0659469068050384... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,722 | test | CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O | [M+H]+ | null | null | 302.06122 | 20 | null | null | 214 | 1,742 | 0.059975 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.105045 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"C1=CC(=CC=C1OCCCCS(=O)(=O)CCC#N)Cl",
"C1=CC(=CC(=C1)SC#N)OCCOCCOCCCl",
"C1=CC=C(C(=C1)C#N)OCCCCCCS(=O)(=O)Cl",
"C1=CC(=CC=C1C#N)OCCCCCCS(=O)(=O)Cl",
"CC1C(S(=O)(=O)CCN1C(=... | [
0.10504475980997086,
0.10278773307800293,
0.10062766075134277,
0.09566431492567062,
0.09456710517406464,
0.09221775829792023,
0.09192759543657303,
0.08929333090782166,
0.08812884986400604,
0.0872453823685646,
0.08701160550117493,
0.08611676841974258,
0.08560655266046524,
0.0853253155946731... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,723 | test | CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O | [M+H]+ | null | null | 302.06122 | 20 | null | null | 180 | 1,742 | 0.055982 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.100887 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"C1=CC(=CC=C1OCCCCS(=O)(=O)CCC#N)Cl",
"CS(=O)(=O)N1CCCC(C1)C(=O)C2=CC=C(C=C2)Cl",
"CC1C(S(=O)(=O)CCN1C(=O)C2=CC=C(C=C2)Cl)C",
"C1=CC=C(C(=C1)C#N)OCCCCCCS(=O)(=O)Cl",
"C1=CC... | [
0.10088714957237244,
0.0987713485956192,
0.09263691306114197,
0.08428900688886642,
0.08400015532970428,
0.08357594907283783,
0.08298228681087494,
0.08285371959209442,
0.08284119516611099,
0.08262069523334503,
0.08088241517543793,
0.07967884838581085,
0.0792727917432785,
0.07734209299087524... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,724 | test | CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O | [M+H]+ | null | null | 302.06122 | 45 | null | null | 209 | 1,742 | 0.056447 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.104484 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"CS(=O)(=O)N1CCCC(C1)C(=O)C2=CC=C(C=C2)Cl",
"CC1C(S(=O)(=O)CCN1C(=O)C2=CC=C(C=C2)Cl)C",
"C1=CC=C(C(=C1)C#N)OCCCCCCS(=O)(=O)Cl",
"C1=CC(=CC=C1C#N)OCCCCCCS(=O)(=O)Cl",
"CC(C)... | [
0.10448385775089264,
0.10261675715446472,
0.09330827742815018,
0.08830916881561279,
0.08757438510656357,
0.08706524968147278,
0.08689789474010468,
0.08556237816810608,
0.08507438749074936,
0.08474403619766235,
0.08446304500102997,
0.08261941373348236,
0.08164120465517044,
0.081399887800216... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,725 | test | CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O | [M+H]+ | null | null | 302.06122 | 60 | null | null | 323 | 1,742 | 0.047939 | C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl | 0.097893 | [
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"C1=CC=C(C(=C1)C#N)OCCCCCCS(=O)(=O)Cl",
"C1=CC(=CC=C1OCCCCS(=O)(=O)CCC#N)Cl",
"C1=CC(=CC=C1C#N)OCCCCCCS(=O)(=O)Cl",
"C1=CC(=CC(=C1)SC#N)OCCOCCOCCCl",
"CS(=O)(=O)N1CCCC(C1)C... | [
0.09789304435253143,
0.09730470180511475,
0.08908779174089432,
0.0867595225572586,
0.08673498779535294,
0.08649120479822159,
0.08539987355470657,
0.08260446786880493,
0.08134676516056061,
0.07939732074737549,
0.07864129543304443,
0.07785620540380478,
0.07769159227609634,
0.0775745287537574... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,726 | test | CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O | [M+H]+ | null | null | 302.06122 | 20 | null | null | 70 | 1,742 | 0.062556 | CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl | 0.10002 | [
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CC1C(S(=O)(=O)CCN1C(=O)C2=CC=C(C=C2)Cl)C",
"CS(=O)(=O)N1CCCC(C1)C(=O)C2=CC=C(C=C2)Cl",
"C1COCCC1NC(=O)CCC(=O)C2=CC=C(S2)Cl",
"C... | [
0.10002028942108154,
0.09503303468227386,
0.09438329190015793,
0.08433657139539719,
0.08112736791372299,
0.08066308498382568,
0.07824847102165222,
0.07752864062786102,
0.07644645124673843,
0.07624270766973495,
0.07622431218624115,
0.07495894283056259,
0.0746937245130539,
0.0744151175022125... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,727 | test | CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1 | [M+H]+ | null | null | 302.06122 | 20 | null | null | 340 | 1,745 | 0.072684 | C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl | 0.13635 | [
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCCCCCCl",
"CC1C(S(=O)(=O)CCN1C(=O)C2=CC=C(C=C2)Cl)C",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCCC(C1)C(=O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
... | [
0.13635022938251495,
0.12903110682964325,
0.11607209593057632,
0.11162576079368591,
0.11029553413391113,
0.10991468280553818,
0.10898234695196152,
0.10737058520317078,
0.10530941188335419,
0.10519816726446152,
0.10515588521957397,
0.10486765205860138,
0.10434421896934509,
0.104193337261676... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,728 | test | CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1 | [M+H]+ | null | null | 302.06122 | 20 | null | null | 247 | 1,745 | 0.068555 | C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl | 0.126026 | [
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"CC1C(S(=O)(=O)CCN1C(=O)C2=CC=C(C=C2)Cl)C",
"CS(=O)(=O)N1CCCC(C1)C(=O)C2=CC=C(C=C2)Cl",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCCCCCCl",
"CS(=O)(=O)C1=C(C=C(C=C1)Cl)C(=O)C2CCNCC2",
... | [
0.12602616846561432,
0.1230279803276062,
0.10469714552164078,
0.10463352501392365,
0.10384264588356018,
0.1020478904247284,
0.10105478763580322,
0.10000945627689362,
0.09901440888643265,
0.09772726148366928,
0.0974794402718544,
0.09708938747644424,
0.09698579460382462,
0.09691409766674042,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,729 | test | CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1 | [M+H]+ | null | null | 302.06122 | 60 | null | null | 319 | 1,745 | 0.078539 | C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl | 0.135242 | [
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCCCCCCl",
"CC1C(S(=O)(=O)CCN1C(=O)C2=CC=C(C=C2)Cl)C",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCCC(C1)C(=O)C2=CC=C(C=C2)Cl",
"C1COCCC1NC(=O)CCC(=O)C2=CC=C(S2)Cl",
"C1=... | [
0.13524217903614044,
0.13475945591926575,
0.11968563497066498,
0.11849313974380493,
0.11666832864284515,
0.11536052823066711,
0.11316408216953278,
0.11168033629655838,
0.11156690120697021,
0.1107005923986435,
0.11056157201528549,
0.10943436622619629,
0.10931765288114548,
0.1092785820364952... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,730 | test | CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1 | [M+H]+ | null | null | 302.06122 | 30 | null | null | 169 | 1,745 | 0.08274 | C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl | 0.13595 | [
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCCCCCCl",
"CS(=O)(=O)N1CCCC(C1)C(=O)C2=CC=C(C=C2)Cl",
"CC1C(S(=O)(=O)CCN1C(=O)C2=CC=C(C=C2)Cl)C",
"CS(=O)(=O)C1CCN(CC1)C(=O)C2=CC=C(C=C2)Cl",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
... | [
0.13594967126846313,
0.1270468384027481,
0.1223679631948471,
0.11198672652244568,
0.10884831845760345,
0.10527759790420532,
0.10525733232498169,
0.10311714559793472,
0.10256277769804001,
0.10241198539733887,
0.10202278196811676,
0.10197170078754425,
0.10187184065580368,
0.10159517079591751... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,731 | test | CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1 | [M+H]+ | null | null | 302.06122 | 20 | null | null | 165 | 1,745 | 0.06209 | C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl | 0.114001 | [
"C=C.C1C(=O)C2=CC=CC=C2S(=O)(=O)N1CCCCl",
"CS(=O)(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCCC(C1)C(=O)C2=CC=C(C=C2)Cl",
"CC(C)S(=O)(=O)NC(=O)C1CC1C2=CC=C(C=C2)Cl",
"CC1C(S(=O)(=O)CCN1C(=O)C2=CC=C(C=C2)Cl)C",
"C1COCCC1NC(=O)CCC(=O)C2=CC=C(S2)Cl",
"CS(=O)(=O)C1CCN(CC1)C(=O)C2=CC=C(C=C2)Cl",
"C... | [
0.11400075256824493,
0.10967762023210526,
0.09277669340372086,
0.08963151276111603,
0.0894787460565567,
0.08689839392900467,
0.08621110767126083,
0.084607794880867,
0.08456026017665863,
0.0843924731016159,
0.0843263790011406,
0.0840785801410675,
0.08386926352977753,
0.08357101678848267,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,732 | test | Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1 | [M-H]- | null | null | 316.04158 | 20 | null | null | 9 | 1,617 | 0.10854 | CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl | 0.120159 | [
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=CC=C2Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=CC=C2Cl",
"C1COCCN1C(=O)CCS(=O)(=O)C2=CC=C(C=C2)Cl",
"COC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Cl",... | [
0.12015870213508606,
0.11702674627304077,
0.11646994948387146,
0.11621595919132233,
0.11446309834718704,
0.11177530884742737,
0.11003908514976501,
0.10950085520744324,
0.10854040086269379,
0.10810685157775879,
0.10808443278074265,
0.1075257807970047,
0.10721735656261444,
0.1067203208804130... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,733 | test | Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1 | [M-H]- | null | null | 316.04158 | 20 | null | null | 4 | 1,617 | 0.107816 | CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl | 0.111913 | [
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=CC=C2Cl",
"Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=C(C=C2)Cl",
"COC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=CC=C2Cl"... | [
0.11191286891698837,
0.11114177107810974,
0.10850286483764648,
0.10781580209732056,
0.10660324990749359,
0.10492820292711258,
0.10417602211236954,
0.10241275280714035,
0.10236440598964691,
0.1020343154668808,
0.1018243134021759,
0.10169321298599243,
0.10136894881725311,
0.0999075323343277,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,734 | test | Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1 | [M-H]- | null | null | 316.04158 | 60 | null | null | 17 | 1,617 | 0.10959 | C1COCCN1C(=O)CS(=O)(=O)CC2=CC=CC=C2Cl | 0.122204 | [
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=CC=C2Cl",
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=CC=C2Cl",
"C1COCCN1C(=O)CCS(=O)(=O)C2=CC=C(C=C2)Cl",
"C1COCCN1CC(=O)CS(=O)(=O)C2=CC=C(C=C2)Cl",
... | [
0.12220358103513718,
0.1208677664399147,
0.12001116573810577,
0.11637997627258301,
0.11567950993776321,
0.11534281075000763,
0.11396284401416779,
0.11361914873123169,
0.11313764750957489,
0.11268121749162674,
0.11166256666183472,
0.11130467802286148,
0.11068715900182724,
0.1106386855244636... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,735 | test | Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1 | [M-H]- | null | null | 316.04158 | 30 | null | null | 3 | 1,617 | 0.109267 | CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl | 0.111554 | [
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=CC=C2Cl",
"COC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=CC=C2Cl"... | [
0.11155417561531067,
0.11102192103862762,
0.10926736891269684,
0.1075005903840065,
0.10494257509708405,
0.10401932895183563,
0.10286924242973328,
0.10227514803409576,
0.10151207447052002,
0.10094475746154785,
0.10076780617237091,
0.09997670352458954,
0.09982515126466751,
0.0996945500373840... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,736 | test | Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1 | [M-H]- | null | null | 316.04158 | 20 | null | null | 491 | 1,617 | -0.019378 | CCOC(=O)C(=CN(C)C)S(=O)(=O)C1=CC=C(C=C1)Cl | 0.011767 | [
"CCOC(=O)C(=CN(C)C)S(=O)(=O)C1=CC=C(C=C1)Cl",
"C1=CC(=CC=C1SCCC(=O)NCCOCC(=O)O)Cl",
"CCC(C(=O)O)SCC(=O)NC1=CC(=C(C=C1)OC)Cl",
"CC(C)(C(=O)O)SCC(=O)NC1=CC(=C(C=C1)OC)Cl",
"C1=CC=C(C(=C1)SCCC(=O)NCCOCC(=O)O)Cl",
"C1=CC(=CC=C1CSCC(=O)NCCOCC(=O)O)Cl",
"CCOC(=O)CSCC(=O)NC1=CC(=C(C=C1)OC)Cl",
"CCOC(=O)C1(CC... | [
0.011767355725169182,
0.009802253916859627,
0.009600019082427025,
0.008967267349362373,
0.00880382303148508,
0.008581623435020447,
0.008260822854936123,
0.008194338530302048,
0.008101865649223328,
0.00785263255238533,
0.007852505892515182,
0.0076425522565841675,
0.007584333419799805,
0.007... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,737 | test | Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1 | [M-H]- | null | null | 316.04158 | 60 | null | null | 17 | 1,617 | 0.10958 | C1COCCN1C(=O)CS(=O)(=O)CC2=CC=CC=C2Cl | 0.122186 | [
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=CC=C2Cl",
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=CC=C2Cl",
"C1COCCN1C(=O)CCS(=O)(=O)C2=CC=C(C=C2)Cl",
"C1COCCN1CC(=O)CS(=O)(=O)C2=CC=C(C=C2)Cl",
... | [
0.12218621373176575,
0.12085618823766708,
0.11998841166496277,
0.11636901646852493,
0.11566074192523956,
0.11533041298389435,
0.11393459141254425,
0.11361567676067352,
0.11314660310745239,
0.11268942058086395,
0.11164891719818115,
0.11129523813724518,
0.11068722605705261,
0.110626541078090... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,738 | test | Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1 | [M-H]- | null | null | 316.04158 | 30 | null | null | 3 | 1,617 | 0.109424 | CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl | 0.111345 | [
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=CC=C2Cl",
"COC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=CC=C2Cl"... | [
0.11134473979473114,
0.11099610477685928,
0.10942424833774567,
0.10750270634889603,
0.10495182871818542,
0.10378377139568329,
0.10263198614120483,
0.10219231247901917,
0.10148359090089798,
0.10069865733385086,
0.10065171122550964,
0.09987525641918182,
0.09981700778007507,
0.099694550037384... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,739 | test | Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1 | [M-H]- | null | null | 316.04158 | 20 | null | null | 491 | 1,617 | -0.019378 | CCOC(=O)C(=CN(C)C)S(=O)(=O)C1=CC=C(C=C1)Cl | 0.011767 | [
"CCOC(=O)C(=CN(C)C)S(=O)(=O)C1=CC=C(C=C1)Cl",
"C1=CC(=CC=C1SCCC(=O)NCCOCC(=O)O)Cl",
"CCC(C(=O)O)SCC(=O)NC1=CC(=C(C=C1)OC)Cl",
"CC(C)(C(=O)O)SCC(=O)NC1=CC(=C(C=C1)OC)Cl",
"C1=CC=C(C(=C1)SCCC(=O)NCCOCC(=O)O)Cl",
"C1=CC(=CC=C1CSCC(=O)NCCOCC(=O)O)Cl",
"CCOC(=O)CSCC(=O)NC1=CC(=C(C=C1)OC)Cl",
"CCOC(=O)C1(CC... | [
0.011767355725169182,
0.009802253916859627,
0.009600019082427025,
0.008967267349362373,
0.00880382303148508,
0.008581623435020447,
0.008260822854936123,
0.008194338530302048,
0.008101865649223328,
0.00785263255238533,
0.007852505892515182,
0.0076425522565841675,
0.007584333419799805,
0.007... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,740 | test | O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 | [M-H]- | null | null | 316.04158 | 20 | null | null | 147 | 1,617 | 0.073473 | CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl | 0.104511 | [
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"C1CC(C1)C2CS(=O)(=O)CCN2C(=O)C3=CC=C(O3)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=CC=C2Cl",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=C(C=C2)Cl",
"CC1=C(C=CC=C1Cl)S(=O)(=O)N2CCC(CC2)C(=O)O",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=CC=C2C... | [
0.10451117902994156,
0.10413717478513718,
0.10412232577800751,
0.10241056978702545,
0.1006264016032219,
0.09831206500530243,
0.0979476198554039,
0.09650752693414688,
0.09573778510093689,
0.0956566259264946,
0.09443840384483337,
0.09427517652511597,
0.09370724856853485,
0.09352751076221466,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,741 | test | O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 | [M-H]- | null | null | 316.04158 | 20 | null | null | 233 | 1,617 | 0.063658 | C1CC(C1)C2CS(=O)(=O)CCN2C(=O)C3=CC=C(O3)Cl | 0.101318 | [
"C1CC(C1)C2CS(=O)(=O)CCN2C(=O)C3=CC=C(O3)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=CC=C2Cl",
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"CC1=C(C=CC=C1Cl)S(=O)(=O)N2CCC(CC2)C(=O)O",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=C(C=C2)Cl",
"COC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=... | [
0.10131791234016418,
0.09974263608455658,
0.09873653948307037,
0.09772291779518127,
0.09432750195264816,
0.09396937489509583,
0.09257008880376816,
0.09169358760118484,
0.09095092862844467,
0.0897655040025711,
0.08917371183633804,
0.0889647901058197,
0.08879464864730835,
0.08870942890644073... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,742 | test | O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 | [M-H]- | null | null | 316.04158 | 60 | null | null | 14 | 1,617 | 0.094404 | CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl | 0.109852 | [
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=C(C=C2)Cl",
"C1COCCN1C(=O)CS(=O)(=O)CC2=CC=CC=C2Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=CC=C2Cl",
"C1COCCN1C(=O)CCS(=O)(=O)C2=CC=C(C=C2)Cl",
"CC1=C(C=CC=C1Cl)S(=O)(=O)N2CCC(CC2)C(=O)O",... | [
0.10985150933265686,
0.1055256724357605,
0.10354094952344894,
0.10319849848747253,
0.10214361548423767,
0.09943011403083801,
0.09676208347082138,
0.0965963751077652,
0.09607086330652237,
0.09589070081710815,
0.09539896249771118,
0.09499619901180267,
0.0949934795498848,
0.09440362453460693,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,743 | test | O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 | [M-H]- | null | null | 316.04158 | 15 | null | null | 878 | 1,617 | 0.024741 | C1CC(C1)C2CS(=O)(=O)CCN2C(=O)C3=CC=C(O3)Cl | 0.092395 | [
"C1CC(C1)C2CS(=O)(=O)CCN2C(=O)C3=CC=C(O3)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=CC=C2Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"CC1=C(C=CC=C1Cl)S(=O)(=O)N2CCC(CC2)C(=O)O",
"COC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Cl",
"COC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2Cl",
"CC1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCC(CC2... | [
0.0923948809504509,
0.08760204911231995,
0.08516176789999008,
0.08197405189275742,
0.08078178763389587,
0.07871054112911224,
0.07785521447658539,
0.07785288989543915,
0.07696676254272461,
0.07480987161397934,
0.07356904447078705,
0.07337411493062973,
0.07325555384159088,
0.0720415711402893... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,744 | test | O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 | [M-H]- | null | null | 316.04158 | 20 | null | null | 918 | 1,617 | 0.02652 | C1CC(C1)C2CS(=O)(=O)CCN2C(=O)C3=CC=C(O3)Cl | 0.094454 | [
"C1CC(C1)C2CS(=O)(=O)CCN2C(=O)C3=CC=C(O3)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=CC=C2Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"CC1=C(C=CC=C1Cl)S(=O)(=O)N2CCC(CC2)C(=O)O",
"COC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Cl",
"COC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2Cl",
"CC1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCC(CC2... | [
0.09445405006408691,
0.09213247895240784,
0.08900784701108932,
0.08637150377035141,
0.0853777676820755,
0.08398966491222382,
0.08241499960422516,
0.08125688880681992,
0.07936760038137436,
0.07886536419391632,
0.07842239737510681,
0.077531598508358,
0.07730142027139664,
0.07665476948022842,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,745 | test | CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1 | [M+FA]- | null | null | 362.04706 | 20 | null | null | 125 | 1,617 | 0.054686 | COC(=O)C1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCCCC2 | 0.085191 | [
"COC(=O)C1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCCCC2",
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"C1CC(C1)C2CS(=O)(=O)CCN2C(=O)C3=CC=C(O3)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=CC=C2Cl",
"CCOC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"C1CCC(CC1)S(=O)(=O)NC2=C(C=C(C=C2)... | [
0.08519056439399719,
0.08463025093078613,
0.08390109986066818,
0.08119253814220428,
0.0781262144446373,
0.07796891778707504,
0.07738129794597626,
0.07667842507362366,
0.07664595544338226,
0.07565703988075256,
0.07465630769729614,
0.07442498952150345,
0.07402954250574112,
0.0724944695830345... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,746 | test | CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1 | [M+FA]- | null | null | 362.04706 | 60 | null | null | 164 | 1,617 | 0.051559 | COC(=O)C1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCCCC2 | 0.085719 | [
"COC(=O)C1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCCCC2",
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"C1CC(C1)C2CS(=O)(=O)CCN2C(=O)C3=CC=C(O3)Cl",
"CCOC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"C1CCC(CC1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)C(=O)O",
"CC1=C(C=C(C=C1Cl)C(=O)OCCC2CC2... | [
0.08571883291006088,
0.08437110483646393,
0.08292596787214279,
0.08080768585205078,
0.07798269391059875,
0.07739903777837753,
0.07720831781625748,
0.07695735991001129,
0.07565227895975113,
0.07514090090990067,
0.07430926710367203,
0.07418537884950638,
0.07404887676239014,
0.073804296553134... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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