sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
508,347 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M+FA]- | null | null | 329.11767 | 20 | null | null | 36 | 8,990 | 0.03142 | CNC(=O)C1CCC(CC1)CN2C(=O)CC(C2=O)S | 0.073586 | [
"CNC(=O)C1CCC(CC1)CN2C(=O)CC(C2=O)S",
"CC(C)OC(=O)N1C(=O)C2(CCCCC2)N(C1=S)C",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)OC2CCNCC2",
"CC1(CC2=C(C=CN2CCCS(=O)(=O)N)C(=O)C1)C",
"CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)S)O3",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)OC2CCCC2N",
"CC1=C(C=C(C=C1)NC2CCCOCC2)S(=O)(=O)N",
"CC(C)C1=CC2=C(C(=C1)S(... | [
0.07358632236719131,
0.04971660301089287,
0.04862985759973526,
0.047726742923259735,
0.04764261096715927,
0.04497406631708145,
0.044669341295957565,
0.04435238987207413,
0.0409725122153759,
0.0388006865978241,
0.03879605978727341,
0.03850561007857323,
0.03849843516945839,
0.038034472614526... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,348 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M+H]+ | null | null | 285.12674 | 30 | null | null | 2,256 | 8,990 | 0.055071 | C=CC(=O)OCCCCCCNC(=S)C=CNC=O | 0.118867 | [
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"CCNCCOC1=CC=CC=C1S(=O)(=O)NC2CC2",
"CS(=O)(=O)CCNCCN1C2=C(CCC2)C=CC1=O",
"C1COC(CN1)C(=O)NCCCSCC2=CC=CO2",
"CCNCCOC1=CC=C(C=C1)S(=O)(=O)NC2CC2",
"CNCCCOC1=CC=C(C=C1)S(=O)(=O)NC2CC2",
"C1CCC(CC1)S(=O)(=O)ON=C(C#N)C2CCCC2",
"CS(=O)(=O)NCCNCC1C2=CC=CC=C2CCO1",
"C1CCC2C(... | [
0.1188669502735138,
0.11461091041564941,
0.11400626599788666,
0.11287660151720047,
0.10986223816871643,
0.10971944779157639,
0.10806265473365784,
0.10770361125469208,
0.1073533371090889,
0.10579714179039001,
0.10573980212211609,
0.10542142391204834,
0.10421262681484222,
0.10347788035869598... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,349 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M+H]+ | null | null | 285.12674 | 30 | null | null | 3,408 | 8,990 | 0.042503 | C=CC(=O)OCCCCCCNC(=S)C=CNC=O | 0.124106 | [
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"C1COC(CN1)C(=O)NCCCSCC2=CC=CO2",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"CS(=O)(=O)CCNCCN1C2=C(CCC2)C=CC1=O",
"CCNCCOC1=CC=CC=C1S(=O)(=O)NC2CC2",
"CN1CCN(CC1)C2=CC=C(C=C2)OCS(=O)OC",
"CCNCCOC1=CC=C(C=C1)S(=O)(=O)NC2CC2",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"CNCCCOC1=CC... | [
0.12410564720630646,
0.11086155474185944,
0.10709571838378906,
0.10421071946620941,
0.10348673164844513,
0.10070063173770905,
0.1006542444229126,
0.10037233680486679,
0.10036151111125946,
0.10020950436592102,
0.0995461568236351,
0.09629788994789124,
0.09601221233606339,
0.0959797278046608,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,350 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M+H]+ | null | null | 285.12674 | 20 | null | null | 2,677 | 8,990 | 0.033462 | C=CC(=O)OCCCCCCNC(=S)C=CNC=O | 0.127563 | [
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"C1COC(CN1)C(=O)NCCCSCC2=CC=CO2",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"CS(=O)(=O)CCNCCN1C2=C(CCC2)C=CC1=O",
"CCOC(=O)C(C)NC(=O)C=CC=CNCC(=S)C",
"CNCCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2CC2",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"CCNCCOC1=CC=CC=C1S(=O)(=O)NC2CC2",
"CCNCCOC... | [
0.12756268680095673,
0.09572681039571762,
0.09447472542524338,
0.09306667745113373,
0.08908383548259735,
0.08781298249959946,
0.0876423716545105,
0.08715742826461792,
0.08643008768558502,
0.08612164855003357,
0.0853005200624466,
0.0848248228430748,
0.08472682535648346,
0.0847255140542984,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,351 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M+H]+ | null | null | 285.12674 | 60 | null | null | 3,317 | 8,990 | 0.044576 | C=CC(=O)OCCCCCCNC(=S)C=CNC=O | 0.137956 | [
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"C1COC(CN1)C(=O)NCCCSCC2=CC=CO2",
"CCNCCOC1=CC=CC=C1S(=O)(=O)NC2CC2",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"COCCOCCCN1C(NCC1=O)C2=CSC=C2",
"CS(=O)(=O)CCNCCN1C2=C(CCC2)C=CC1=O",
"CCNCCOC1=CC=C(C=C1)S(=O)(=O)NC2CC2",
"CNCCCOC1=CC=C(C=C1)S(=O)(=O)NC2CC2",
"COCCOCCCN1C(NCC1=... | [
0.1379559189081192,
0.12121708691120148,
0.11639226973056793,
0.11524540185928345,
0.11418075859546661,
0.11319426447153091,
0.11146470159292221,
0.11115813255310059,
0.11010012030601501,
0.10819040238857269,
0.10773617774248123,
0.10540811717510223,
0.10529777407646179,
0.1050270274281501... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,352 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M+H]+ | null | null | 285.12674 | 30 | null | null | 2,798 | 8,990 | 0.036241 | C=CC(=O)OCCCCCCNC(=S)C=CNC=O | 0.134803 | [
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"C1COC(CN1)C(=O)NCCCSCC2=CC=CO2",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"CS(=O)(=O)CCNCCN1C2=C(CCC2)C=CC1=O",
"CCNCCOC1=CC=CC=C1S(=O)(=O)NC2CC2",
"COCCOCCCN1C(NCC1=O)C2=CSC=C2",
"CCNCCOC1=CC=C(C=C1)S(=O)(=O)NC2CC2",
"CNCCCOC1=CC=C(C=C1)S(=O)(=O)NC2CC2",
"CCC(=O)SCCCCCCN1C... | [
0.1348026692867279,
0.10475609451532364,
0.10196816176176071,
0.10035079717636108,
0.09714643657207489,
0.09552305936813354,
0.09522303938865662,
0.09490658342838287,
0.09374576807022095,
0.09319449961185455,
0.09243051707744598,
0.09171606600284576,
0.09167130291461945,
0.0913826301693916... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,353 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 20 | null | null | 4,725 | 8,990 | 0.026462 | CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC | 0.102844 | [
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C1CC2CC(CC1N2C(=O)C3CSCN3)CC(=O)O",
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"CN1CCN(CC1)C2=CC=C(C=C2)OCS(=O)OC",
"C1C... | [
0.10284353792667389,
0.10069535672664642,
0.1005542129278183,
0.096844881772995,
0.09435735642910004,
0.09395068883895874,
0.09290382266044617,
0.09041507542133331,
0.09017021954059601,
0.08905471861362457,
0.08876070380210876,
0.08849269151687622,
0.08848091959953308,
0.08544793725013733,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,354 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 20 | null | null | 4,725 | 8,990 | 0.026461 | CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC | 0.102844 | [
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C1CC2CC(CC1N2C(=O)C3CSCN3)CC(=O)O",
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"CN1CCN(CC1)C2=CC=C(C=C2)OCS(=O)OC",
"C1C... | [
0.1028435230255127,
0.10069532692432404,
0.1005541980266571,
0.096844881772995,
0.09435732662677765,
0.09395067393779755,
0.0929037481546402,
0.09041506797075272,
0.09017020463943481,
0.08905467391014099,
0.08876070380210876,
0.08849270641803741,
0.0884808897972107,
0.08544791489839554,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,355 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 60 | null | null | 4,323 | 8,990 | 0.022059 | C=CC(=O)OCCCCCCNC(=S)C=CNC=O | 0.099631 | [
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"CCOC(=O)C(C)NC(=O)C=CC=CNCC(=S)C",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"CNCCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2CC2",
"C... | [
0.09963110089302063,
0.09826258569955826,
0.0938500389456749,
0.09250189363956451,
0.09133478999137878,
0.09123827517032623,
0.08942165970802307,
0.08889920264482498,
0.08593131601810455,
0.08562344312667847,
0.08458001166582108,
0.08081814646720886,
0.08001130819320679,
0.0789292603731155... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,356 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 15 | null | null | 4,694 | 8,990 | 0.030219 | CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC | 0.107126 | [
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"C1CC2CC(CC1N2C(=O)C3CSCN3)CC(=O)O",
"CCOC(=O)C1=C(SN=C1C)NCC2(CCCO2)C",
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"CSCC... | [
0.1071256697177887,
0.1012626364827156,
0.10081638395786285,
0.09709823876619339,
0.09582723677158356,
0.09500379860401154,
0.09367610514163971,
0.0931873545050621,
0.09231670200824738,
0.09220611304044724,
0.09146451950073242,
0.0888584703207016,
0.08841683715581894,
0.08830400556325912,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,357 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 20 | null | null | 4,543 | 8,990 | 0.03087 | CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC | 0.106868 | [
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"C1CC2CC(CC1N2C(=O)C3CSCN3)CC(=O)O",
"CCOC(=O)C1=C(SN=C1C)NCC2(CCCO2)C",
"CSCC... | [
0.10686755180358887,
0.10169829428195953,
0.10007229447364807,
0.09816296398639679,
0.09588492661714554,
0.09499053657054901,
0.09397062659263611,
0.0930987298488617,
0.09249389171600342,
0.09197975695133209,
0.09088831394910812,
0.08922579884529114,
0.08908843994140625,
0.0879167020320892... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,358 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 60 | null | null | 4,373 | 8,990 | 0.021699 | C=CC(=O)OCCCCCCNC(=S)C=CNC=O | 0.099255 | [
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"CCOC(=O)C(C)NC(=O)C=CC=CNCC(=S)C",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"CNCCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2CC2",
"C... | [
0.09925542771816254,
0.09810297191143036,
0.0939914658665657,
0.09231169521808624,
0.09161376953125,
0.09107707440853119,
0.08926819264888763,
0.08897842466831207,
0.08602353185415268,
0.08596181124448776,
0.08472047746181488,
0.0811343565583229,
0.08004135638475418,
0.07898305356502533,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,359 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 15 | null | null | 4,693 | 8,990 | 0.03022 | CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC | 0.107126 | [
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"C1CC2CC(CC1N2C(=O)C3CSCN3)CC(=O)O",
"CCOC(=O)C1=C(SN=C1C)NCC2(CCCO2)C",
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"CSCC... | [
0.10712580382823944,
0.10126426815986633,
0.10081552714109421,
0.09710338711738586,
0.09582650661468506,
0.09500114619731903,
0.09367458522319794,
0.09319606423377991,
0.09231756627559662,
0.09220290184020996,
0.09146980941295624,
0.0888562723994255,
0.08842255175113678,
0.0883031636476516... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,360 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 20 | null | null | 4,544 | 8,990 | 0.030869 | CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC | 0.106867 | [
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"C1CC2CC(CC1N2C(=O)C3CSCN3)CC(=O)O",
"CCOC(=O)C1=C(SN=C1C)NCC2(CCCO2)C",
"CSCC... | [
0.10686708241701126,
0.10169726610183716,
0.10007265955209732,
0.0981605052947998,
0.09588136523962021,
0.09499070793390274,
0.09397165477275848,
0.09309883415699005,
0.09249294549226761,
0.0919773057103157,
0.09088928997516632,
0.08922314643859863,
0.089085653424263,
0.08791711926460266,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,361 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 20 | null | null | 4,844 | 8,990 | 0.025802 | CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC | 0.102813 | [
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"C1CC2CC(CC1N2C(=O)C3CSCN3)CC(=O)O",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"C1CC2CN(C(C2C1)C(=O)O)C(=O)C3CSCCN3",
"C... | [
0.1028132289648056,
0.10120800137519836,
0.10064785927534103,
0.09783770889043808,
0.09473583847284317,
0.09419966489076614,
0.09188766032457352,
0.09135095775127411,
0.0907929390668869,
0.08938028663396835,
0.08930914103984833,
0.08844509720802307,
0.08802661299705505,
0.08580692112445831... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,362 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 20 | null | null | 4,844 | 8,990 | 0.025802 | CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC | 0.102813 | [
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"C1CC2CC(CC1N2C(=O)C3CSCN3)CC(=O)O",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"C1CC2CN(C(C2C1)C(=O)O)C(=O)C3CSCCN3",
"C... | [
0.1028132289648056,
0.10120799392461777,
0.10064782202243805,
0.09783771634101868,
0.09473584592342377,
0.09419964253902435,
0.09188763052225113,
0.09135095775127411,
0.09079292416572571,
0.08938027918338776,
0.08930914103984833,
0.08844508975744247,
0.08802659064531326,
0.0858069211244583... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,363 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 60 | null | null | 4,444 | 8,990 | 0.018029 | C=CC(=O)OCCCCCCNC(=S)C=CNC=O | 0.100266 | [
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"CCOC(=O)C(C)NC(=O)C=CC=CNCC(=S)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"CNCCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2CC2",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C1CC2CN(C(C2C1)C(=O)O)C(=O)C3CSCCN3",
... | [
0.1002659946680069,
0.09480708837509155,
0.09277774393558502,
0.09024808555841446,
0.0890713483095169,
0.08862052857875824,
0.08552868664264679,
0.08421292901039124,
0.08374400436878204,
0.08356811106204987,
0.08343552052974701,
0.08116651326417923,
0.08116409182548523,
0.07999935746192932... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,364 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 15 | null | null | 4,680 | 8,990 | 0.030435 | CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC | 0.10723 | [
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"C1CC2CC(CC1N2C(=O)C3CSCN3)CC(=O)O",
"CCOC(=O)C1=C(SN=C1C)NCC2(CCCO2)C",
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"CSCC... | [
0.10723009705543518,
0.10139591991901398,
0.10086275637149811,
0.09723538905382156,
0.09584216773509979,
0.09507407248020172,
0.09378600120544434,
0.09335574507713318,
0.09244535863399506,
0.0922233909368515,
0.09148156642913818,
0.08892717957496643,
0.08847717940807343,
0.0883326977491378... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,365 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 20 | null | null | 4,543 | 8,990 | 0.031116 | CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC | 0.107061 | [
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"C1CC2CC(CC1N2C(=O)C3CSCN3)CC(=O)O",
"CCOC(=O)C1=C(SN=C1C)NCC2(CCCO2)C",
"CSCC... | [
0.10706079006195068,
0.10185649991035461,
0.1001596748828888,
0.09839608520269394,
0.09604846686124802,
0.0950457751750946,
0.09412159770727158,
0.09330515563488007,
0.09271876513957977,
0.09208230674266815,
0.09100745618343353,
0.08932331204414368,
0.08913558721542358,
0.08807766437530518... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,366 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 60 | null | null | 4,484 | 8,990 | 0.017479 | C=CC(=O)OCCCCCCNC(=S)C=CNC=O | 0.099699 | [
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"CCOC(=O)C(C)NC(=O)C=CC=CNCC(=S)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"CNCCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2CC2",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C1CC2CN(C(C2C1)C(=O)O)C(=O)C3CSCCN3",
... | [
0.09969858080148697,
0.09447728097438812,
0.09245947003364563,
0.09030473977327347,
0.08932885527610779,
0.0886392816901207,
0.08518637716770172,
0.08456754684448242,
0.08381272852420807,
0.08357009291648865,
0.08334396034479141,
0.0815151184797287,
0.08114494383335114,
0.0800066813826561,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,367 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 15 | null | null | 4,680 | 8,990 | 0.030422 | CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC | 0.107224 | [
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"C1CC2CC(CC1N2C(=O)C3CSCN3)CC(=O)O",
"CCOC(=O)C1=C(SN=C1C)NCC2(CCCO2)C",
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"CSCC... | [
0.10722371935844421,
0.10138657689094543,
0.10085461288690567,
0.09723382443189621,
0.09583606570959091,
0.09506060183048248,
0.09377703070640564,
0.09335669875144958,
0.09244287014007568,
0.09221790730953217,
0.09149034321308136,
0.08891984075307846,
0.08848084509372711,
0.088324025273323... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,368 | test | CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C | [M+H]+ | null | null | 285.12674 | 20 | null | null | 4,516 | 8,990 | 0.031155 | CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC | 0.106964 | [
"CC1=NSC(=C1C(=O)OC2CCCC(C2)OC)NC",
"CCOC(=O)C(=[N+]=[N-])C(=O)CCCSCC=C(C)C",
"C1CCC(CC1)SNC(=O)C2C3C2CN(C3)C(=O)O",
"COCCSC1=NC(=O)N(C2=C1CCC2)CCCO",
"C=CC(=O)OCCCCCCNC(=S)C=CNC=O",
"C1CCC2C(C1)CC(N2C(=O)C3CSCN3)C(=O)O",
"C1CC2CC(CC1N2C(=O)C3CSCN3)CC(=O)O",
"CCOC(=O)C1=C(SN=C1C)NCC2(CCCO2)C",
"CSCC... | [
0.10696353763341904,
0.10185877978801727,
0.10005125403404236,
0.0983441025018692,
0.0961839035153389,
0.09490998089313507,
0.09398682415485382,
0.09319652616977692,
0.092653788626194,
0.09196575731039047,
0.09084130823612213,
0.08926472067832947,
0.0892087072134018,
0.08803130686283112,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,369 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 20 | null | null | 22 | 181 | 0.094651 | COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2 | 0.11119 | [
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO... | [
0.11118956655263901,
0.10980992764234543,
0.10825642943382263,
0.10465365648269653,
0.10410964488983154,
0.10385482013225555,
0.09978717565536499,
0.09916035830974579,
0.09877613931894302,
0.09875476360321045,
0.0985729768872261,
0.09798647463321686,
0.09745533764362335,
0.0970475375652313... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,370 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 20 | null | null | 34 | 181 | 0.071442 | CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO | 0.100485 | [
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"COCCOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)N",
"CC1=CC(=NO1)NC(=O)NC2=CN(N=C2)CC(CN(C)OC)O"... | [
0.10048504173755646,
0.09869621694087982,
0.09797197580337524,
0.09386077523231506,
0.08955305814743042,
0.08908302336931229,
0.08867014199495316,
0.0884438157081604,
0.08641859889030457,
0.08463980257511139,
0.08452975004911423,
0.0841856449842453,
0.08153685927391052,
0.08148729801177979... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,371 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 60 | null | null | 12 | 181 | 0.080991 | COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2 | 0.101284 | [
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(... | [
0.10128442198038101,
0.0956203043460846,
0.09271717816591263,
0.09120270609855652,
0.08842743188142776,
0.08755913376808167,
0.08697308599948883,
0.08579932153224945,
0.08459178358316422,
0.08380663394927979,
0.0821026936173439,
0.0809914618730545,
0.08053179830312729,
0.07957489043474197,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,372 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 30 | null | null | 12 | 181 | 0.07267 | CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO | 0.093254 | [
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)... | [
0.09325402975082397,
0.09224053472280502,
0.08462689071893692,
0.08369987457990646,
0.08181414753198624,
0.07724449038505554,
0.07673109322786331,
0.07557412981987,
0.07350992411375046,
0.07319368422031403,
0.07289997488260269,
0.07267041504383087,
0.07260504364967346,
0.07227222621440887,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,373 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 20 | null | null | 33 | 181 | 0.056175 | C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O | 0.085351 | [
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N",
"CC1=CC(=NO1)NC(=O)NC2=CN(N=C2)CC(CN(C)OC)O",
"C1COCCN1C2=NC(=NC(=N2)NCC(=O)O)N3CCOCC3",
"COCCOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)N"... | [
0.0853511244058609,
0.08505101501941681,
0.08258351683616638,
0.0824306458234787,
0.07234533131122589,
0.07064616680145264,
0.06922108680009842,
0.06818807125091553,
0.06750336289405823,
0.06739842891693115,
0.06735075265169144,
0.0669204592704773,
0.06630989909172058,
0.06617125123739243,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,374 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 60 | null | null | 12 | 181 | 0.081005 | COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2 | 0.101275 | [
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(... | [
0.10127505660057068,
0.09561313688755035,
0.09271232038736343,
0.09122027456760406,
0.08840946108102798,
0.08756639063358307,
0.08692575991153717,
0.08580879122018814,
0.08459978550672531,
0.0838065966963768,
0.08209960162639618,
0.08100494742393494,
0.08052842319011688,
0.0795866400003433... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,375 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 30 | null | null | 12 | 181 | 0.07267 | CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO | 0.093254 | [
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)... | [
0.09325402975082397,
0.09224055707454681,
0.08462688326835632,
0.08369987457990646,
0.08181414753198624,
0.07724449038505554,
0.07673109322786331,
0.07557414472103119,
0.07350991666316986,
0.07319368422031403,
0.07289998233318329,
0.07267041504383087,
0.07260505110025406,
0.072272233664989... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,376 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 20 | null | null | 36 | 181 | 0.053115 | CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO | 0.08406 | [
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N",
"CC1=CC(=NO1)NC(=O)NC2=CN(N=C2)CC(CN(C)OC)O",
"C1COCCN1C2=NC(=NC(=N2)NCC(=O)O)N3CCOCC3",
"COCCOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)N"... | [
0.08406000584363937,
0.08281399309635162,
0.0824146568775177,
0.08061252534389496,
0.07231476902961731,
0.0690120980143547,
0.06891337037086487,
0.06644274294376373,
0.06634499877691269,
0.06633009761571884,
0.06462026387453079,
0.06426452100276947,
0.06387369334697723,
0.06381465494632721... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,377 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+Cl]- | null | null | 359.124 | 20 | null | null | 135 | 181 | -0.023844 | CC1(C(C(OC1N2C=NC3=C2N=CN=C3N(C)NC)CO)O)O | 0.068304 | [
"CC1(C(C(OC1N2C=NC3=C2N=CN=C3N(C)NC)CO)O)O",
"CC1(C(C(OC1N2C=NC3=C(N=CN=C32)NN(C)C)CO)O)O",
"COCC1(C(CC(O1)N2C=NC3=C(N=CN=C32)N)OC)CNO",
"CC1=CC(=NO1)NC(=O)NC2=CN(N=C2)CC(CN(C)OC)O",
"COC(=O)C=CCC1C2C3(C(CCN3C(=N1)N)(O)O)NC(=N2)N",
"CC1(C(C(OC1N2C=NC3=C2N=C(N=C3N(C)C)N)CO)O)O",
"CCOC(=O)N1CCN(CC1)N=NC2=... | [
0.0683043971657753,
0.0632072165608406,
0.061726488173007965,
0.057835157960653305,
0.05749591812491417,
0.05738547444343567,
0.05629150941967964,
0.05560917407274246,
0.055018018931150436,
0.0540650337934494,
0.053107041865587234,
0.052054502069950104,
0.05084735527634621,
0.0500939190387... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,378 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+Cl]- | null | null | 359.124 | 20 | null | null | 134 | 181 | -0.026214 | CC1(C(C(OC1N2C=NC3=C2N=CN=C3N(C)NC)CO)O)O | 0.06092 | [
"CC1(C(C(OC1N2C=NC3=C2N=CN=C3N(C)NC)CO)O)O",
"CC1(C(C(OC1N2C=NC3=C(N=CN=C32)NN(C)C)CO)O)O",
"COCC1(C(CC(O1)N2C=NC3=C(N=CN=C32)N)OC)CNO",
"CC1=CC(=NO1)NC(=O)NC2=CN(N=C2)CC(CN(C)OC)O",
"CCOC(=O)N1CCN(CC1)N=NC2=C(NN=C2C(=O)OC)C",
"C1CC(OC1)CNC2=NC(=C(C(=N2)N3CCOCC3)[N+](=O)[O-])N",
"CCN(CC)CC1CN(C(=O)O1)N=... | [
0.0609203577041626,
0.05692822486162186,
0.055272169411182404,
0.05259362980723381,
0.05149982497096062,
0.05083686485886574,
0.05054048076272011,
0.05009361356496811,
0.05001741647720337,
0.0496537871658802,
0.04909540340304375,
0.046999718993902206,
0.04571805149316788,
0.043628055602312... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,379 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+Cl]- | null | null | 359.124 | 20 | null | null | 134 | 181 | -0.026212 | CC1(C(C(OC1N2C=NC3=C2N=CN=C3N(C)NC)CO)O)O | 0.06092 | [
"CC1(C(C(OC1N2C=NC3=C2N=CN=C3N(C)NC)CO)O)O",
"CC1(C(C(OC1N2C=NC3=C(N=CN=C32)NN(C)C)CO)O)O",
"COCC1(C(CC(O1)N2C=NC3=C(N=CN=C32)N)OC)CNO",
"CC1=CC(=NO1)NC(=O)NC2=CN(N=C2)CC(CN(C)OC)O",
"CCOC(=O)N1CCN(CC1)N=NC2=C(NN=C2C(=O)OC)C",
"C1CC(OC1)CNC2=NC(=C(C(=N2)N3CCOCC3)[N+](=O)[O-])N",
"CCN(CC)CC1CN(C(=O)O1)N=... | [
0.06091974303126335,
0.05692591518163681,
0.05526931211352348,
0.05258917808532715,
0.05150020867586136,
0.05083581432700157,
0.05053965374827385,
0.05009368807077408,
0.05000609904527664,
0.04965803399682045,
0.04909170791506767,
0.046997807919979095,
0.04571612551808357,
0.04362694919109... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,380 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 20 | null | null | 8 | 181 | 0.122884 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N | 0.141744 | [
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OCCCN)O)N",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NCCCN",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OCCCN)N",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"CC(=O)ON1CCNCC1.CN1C2=C(C(=O)N(C1=O)C)NC=N2",
"CC(=NN)C.C1CC(... | [
0.14174363017082214,
0.13729006052017212,
0.13623952865600586,
0.1333940178155899,
0.13229936361312866,
0.1259976476430893,
0.12383545190095901,
0.12288417667150497,
0.12201996892690659,
0.12125018239021301,
0.1206975132226944,
0.11987875401973724,
0.11948402971029282,
0.11947482824325562,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,381 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 20 | null | null | 12 | 181 | 0.103363 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N | 0.12089 | [
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OCCCN)O)N",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OCCCN)N",
"CCCNOC1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)CO",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NCCCN",
"COCCOC1C(C(OC1N2C=NC3... | [
0.12088954448699951,
0.11597265303134918,
0.11515738070011139,
0.11374284327030182,
0.1116354838013649,
0.10844730585813522,
0.10807708650827408,
0.10537808388471603,
0.10408855974674225,
0.10359543561935425,
0.10354923456907272,
0.1033628061413765,
0.10242127627134323,
0.10180395841598511... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,382 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 60 | null | null | 3 | 181 | 0.110877 | C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O | 0.118219 | [
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=N)NC2=O)N",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OCCCN)O)N",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OCCCN)N",
"CN1C2=C(C(=O)N(C1=... | [
0.11821947246789932,
0.11661796271800995,
0.11087681353092194,
0.10812700539827347,
0.10560083389282227,
0.10403715074062347,
0.10301277041435242,
0.10282431542873383,
0.10236967355012894,
0.10094524174928665,
0.10044010728597641,
0.09890079498291016,
0.09861835837364197,
0.098296329379081... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,383 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 30 | null | null | 8 | 181 | 0.083081 | COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2 | 0.092481 | [
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"CCCNOC1C(OC(C1O)N2C=NC3=C(N=CN=C32)... | [
0.09248118102550507,
0.08793116360902786,
0.08782212436199188,
0.08758226782083511,
0.08617813140153885,
0.08364743739366531,
0.08357344567775726,
0.08308065682649612,
0.07949916273355484,
0.07837691903114319,
0.07775669544935226,
0.07769693434238434,
0.07738423347473145,
0.077234439551830... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,384 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 20 | null | null | 1 | 181 | 0.091562 | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | 0.091562 | [
"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"CCCNOC1C(OC(C1O)N2C=NC3=C(N=CN=... | [
0.09156181663274765,
0.09105674177408218,
0.09105606377124786,
0.09073079377412796,
0.08711802214384079,
0.0863528773188591,
0.08448365330696106,
0.08251287043094635,
0.07924972474575043,
0.07918794453144073,
0.0784207358956337,
0.07781050354242325,
0.07656697928905487,
0.07639497518539429... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,385 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 20 | null | null | 11 | 181 | 0.116546 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N | 0.131872 | [
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OCCCN)O)N",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=N)NC2=O)N",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC(=O)O.C1CNCCN1",
"C1=NC(=C2C(=N1)N(C=N2)... | [
0.1318715214729309,
0.12704923748970032,
0.1205877885222435,
0.12014339864253998,
0.11920789629220963,
0.11868689954280853,
0.1186671033501625,
0.1185247153043747,
0.11774114519357681,
0.11739303916692734,
0.11654630303382874,
0.11522002518177032,
0.11441382765769958,
0.11352288722991943,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,386 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 20 | null | null | 38 | 181 | 0.075566 | CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO | 0.11362 | [
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
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"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"CC1=CC(=NO1)NC(=O)NC2=CN(N=C2)CC(CN(C)OC)O",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N"... | [
0.11361998319625854,
0.10300162434577942,
0.10237830132246017,
0.10202105343341827,
0.1018490120768547,
0.10045133531093597,
0.09878502041101456,
0.09842565655708313,
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0.09480583667755127,
0.09477031975984573,
0.09460987895727158,
0.09397299587726593,
0.0929076299071312,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,387 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 60 | null | null | 12 | 181 | 0.10125 | COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2 | 0.117038 | [
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC(=O)O.C1CNCCN1",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC... | [
0.11703793704509735,
0.1141989529132843,
0.11415326595306396,
0.11271026730537415,
0.11256483197212219,
0.10893913358449936,
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0.10631806403398514,
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0.10291900485754013,
0.10216909646987915,
0.1012498140335083,
0.10087588429450989,
0.10050822794437408... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,388 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 30 | null | null | 18 | 181 | 0.075757 | CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO | 0.102005 | [
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
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"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)... | [
0.1020054966211319,
0.09605184942483902,
0.08935779333114624,
0.08804439008235931,
0.08671004325151443,
0.0863448977470398,
0.08492705225944519,
0.08199537545442581,
0.08195436745882034,
0.07912949472665787,
0.07892321795225143,
0.0787849873304367,
0.07870548963546753,
0.07859289646148682,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,389 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M-H]- | null | null | 323.14733 | 20 | null | null | 35 | 181 | 0.050847 | CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO | 0.090592 | [
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"CC1=CC(=NO1)NC(=O)NC2=CN(N=C2)CC(CN(C)OC)O",
"COCCOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)N",
"C1COCCN1C2=NC(=NC(=N2)NCC(=O)O)N3CCOCC3"... | [
0.09059219807386398,
0.08177105337381363,
0.07979044318199158,
0.07953093200922012,
0.07444970309734344,
0.07075559347867966,
0.06793926656246185,
0.0677308738231659,
0.06617149710655212,
0.06588805466890335,
0.0649447813630104,
0.06457700580358505,
0.06457280367612839,
0.06443870067596436... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,390 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+Cl]- | null | null | 359.124 | 20 | null | null | 87 | 181 | 0.043782 | C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O | 0.103157 | [
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N",
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"CC1=CC(=NO1)NC(=O)NC2=CN(N=C2)CC(CN(C)OC)O",
"C1CC(CN(C1)CCCNC(=O)C2=C(C=NN2)[N+](=O)[O-])C(=O)N",
"CCOC(=O)N1CCN(CC1)N=NC2=C(NN=... | [
0.10315700620412827,
0.0989033579826355,
0.0876980647444725,
0.083238884806633,
0.08196303248405457,
0.08175841718912125,
0.07995367050170898,
0.07981597632169724,
0.0770975798368454,
0.07600566744804382,
0.07552822679281235,
0.07540052384138107,
0.07531251758337021,
0.07361391186714172,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,391 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+Cl]- | null | null | 359.124 | 20 | null | null | 157 | 181 | -0.004328 | C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N | 0.09643 | [
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCOC(=O)N",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"C1CC(CN(C1)CCCNC(=O)C2=C(C=NN2)[N+](=O)[O-])C(=O)N",
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"CN(C)C(=O)CN1C=NC(=N1)NC(=O)NC2CCC(C2)C(=O)O",
"CC1=CC(=NO1)NC(=O)NC2=CN(N=C2)CC(CN(C)OC)O",
"CC1(C(C(OC1N2C=NC3=C(N=... | [
0.09643010050058365,
0.09537477791309357,
0.07861197739839554,
0.07221910357475281,
0.0720357596874237,
0.06818122416734695,
0.06752447038888931,
0.06567970663309097,
0.06309963762760162,
0.06178887188434601,
0.06161440163850784,
0.059152163565158844,
0.058946166187524796,
0.05720013007521... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,392 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+Cl]- | null | null | 359.124 | 60 | null | null | 142 | 181 | -0.02514 | C1=CC(=CC=C1CC(C(=O)N)NC(=O)C(CN=C(N)N)NO)O | 0.030762 | [
"C1=CC(=CC=C1CC(C(=O)N)NC(=O)C(CN=C(N)N)NO)O",
"COC1=NC=NC(=C1)N2CCN(CC2)C(=O)NCC(=O)NOC",
"CC(=O)NCCC(=O)NC(CC1=CN=CN1)C(=O)NNC(=O)C",
"CC(C)C(=O)OC(N1C=NC2=C(N=C(N=C21)N)N)OCCCO",
"CC(C)C(=O)OCCOC(CO)N1C=NC2=C(N=C(N=C21)N)N",
"C1=CC(=O)NC1C(=O)NCC(=O)NC(CCCN=C(N)N)C=O",
"CC(C)C(C(=O)OCC(CN1C=NC2=C(N=C... | [
0.0307617224752903,
0.023463837802410126,
0.019802559167146683,
0.0195944681763649,
0.01761065050959587,
0.016631802543997765,
0.015272519551217556,
0.01489198300987482,
0.01448140200227499,
0.013007735833525658,
0.01298702321946621,
0.012867014855146408,
0.012830803170800209,
0.0126916542... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,393 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+Cl]- | null | null | 359.124 | 15 | null | null | 142 | 181 | -0.02514 | C1=CC(=CC=C1CC(C(=O)N)NC(=O)C(CN=C(N)N)NO)O | 0.030762 | [
"C1=CC(=CC=C1CC(C(=O)N)NC(=O)C(CN=C(N)N)NO)O",
"COC1=NC=NC(=C1)N2CCN(CC2)C(=O)NCC(=O)NOC",
"CC(=O)NCCC(=O)NC(CC1=CN=CN1)C(=O)NNC(=O)C",
"CC(C)C(=O)OC(N1C=NC2=C(N=C(N=C21)N)N)OCCCO",
"CC(C)C(=O)OCCOC(CO)N1C=NC2=C(N=C(N=C21)N)N",
"C1=CC(=O)NC1C(=O)NCC(=O)NC(CCCN=C(N)N)C=O",
"CC(C)C(C(=O)OCC(CN1C=NC2=C(N=C... | [
0.0307617224752903,
0.023463837802410126,
0.019802559167146683,
0.0195944681763649,
0.01761065050959587,
0.016631802543997765,
0.015272519551217556,
0.01489198300987482,
0.01448140200227499,
0.013007735833525658,
0.01298702321946621,
0.012867014855146408,
0.012830803170800209,
0.0126916542... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,394 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+Cl]- | null | null | 359.124 | 20 | null | null | 137 | 181 | -0.014385 | CC1(C(C(OC1N2C=NC3=C2N=CN=C3N(C)NC)CO)O)O | 0.06589 | [
"CC1(C(C(OC1N2C=NC3=C2N=CN=C3N(C)NC)CO)O)O",
"COC(=O)C=CCC1C2C3(C(CCN3C(=N1)N)(O)O)NC(=N2)N",
"C1CN(CCC1NC(=O)C2=NC=NN2)C(=O)CCCNC(=O)O",
"CCOC(=O)N1CCN(CC1)N=NC2=C(NN=C2C(=O)OC)C",
"CN(C)C(=O)CN1C=NC(=N1)NC(=O)NC2CCC(C2)C(=O)O",
"CC1(C(C(OC1N2C=NC3=C(N=CN=C32)NN(C)C)CO)O)O",
"CN1C=NC(=C1N2CCN(CC2)C(=O)... | [
0.06589022278785706,
0.06473711133003235,
0.06321326643228531,
0.0629970133304596,
0.06070680171251297,
0.05954940989613533,
0.05931399017572403,
0.05924399197101593,
0.0584903247654438,
0.057887203991413116,
0.057436469942331314,
0.05684199556708336,
0.054107408970594406,
0.05177988857030... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,395 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 20 | null | null | 5 | 181 | 0.122703 | C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O | 0.135029 | [
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NCCCN",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OCCCN)O)N",
"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=N)NC2=O)N",
"C1=NC(=C2C(=N1)N(C... | [
0.13502870500087738,
0.1319444179534912,
0.12671484053134918,
0.12455449253320694,
0.12270300090312958,
0.12170722335577011,
0.12066487222909927,
0.11870089918375015,
0.11834734678268433,
0.11800818145275116,
0.11491963267326355,
0.11153761297464371,
0.11139404028654099,
0.1112199053168296... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,396 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 20 | null | null | 13 | 181 | 0.100263 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N | 0.117407 | [
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OCCCN)O)N",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OCCCN)N",
"CCCNOC1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)CO",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"C1=NC(=C2C(=N1)N(C=N2)C3... | [
0.11740700155496597,
0.11299540847539902,
0.11299023777246475,
0.1117364764213562,
0.10863950103521347,
0.10683298856019974,
0.10661301016807556,
0.10580948740243912,
0.1047167107462883,
0.1022726446390152,
0.10062921047210693,
0.10039924085140228,
0.10026305913925171,
0.1000952497124672,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,397 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 60 | null | null | 2 | 181 | 0.103889 | C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O | 0.119541 | [
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=N)NC2=O)N",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC(=O)O.C1CNCCN1",
"CCOC(=O)N1CCN(CC1)C2=NN(C(=O)C=C2)CC(=O)NN",
"CC(C)C(C(=O)OCCOCN1C=... | [
0.11954113095998764,
0.10388863831758499,
0.10236911475658417,
0.10212310403585434,
0.09307979047298431,
0.09277935326099396,
0.09185979515314102,
0.09100297093391418,
0.09068417549133301,
0.08986847847700119,
0.08968175202608109,
0.08961693942546844,
0.08936229348182678,
0.088354103267192... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,398 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 30 | null | null | 7 | 181 | 0.081104 | COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2 | 0.091725 | [
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]... | [
0.09172463417053223,
0.08548194169998169,
0.08452774584293365,
0.08449989557266235,
0.08398857712745667,
0.08312416076660156,
0.08110389113426208,
0.08041803538799286,
0.07758846133947372,
0.07611600309610367,
0.07576175779104233,
0.0753730982542038,
0.07501774281263351,
0.0750100240111351... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,399 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 20 | null | null | 3 | 181 | 0.085568 | COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2 | 0.087727 | [
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"CCCNOC1C(OC(C1O)N2C=NC3=C(N=CN=... | [
0.08772659301757812,
0.08632189780473709,
0.08556820452213287,
0.08535000681877136,
0.08186282962560654,
0.08016429841518402,
0.07936742156744003,
0.07597754895687103,
0.07474780827760696,
0.07386627793312073,
0.0738171711564064,
0.07372649013996124,
0.07308382540941238,
0.0730131864547729... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,400 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 60 | null | null | 2 | 181 | 0.103639 | C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O | 0.117286 | [
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=N)NC2=O)N",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC(=O)O.C1CNCCN1",
"CCOC(=O)N1CCN(CC1)C2=NN(C(=O)C=C2)CC(=O)NN",
"CC(C)C(C(=O)OCCOCN1C=... | [
0.11728633940219879,
0.10363934189081192,
0.10172337293624878,
0.10166426748037338,
0.09195021539926529,
0.09164784848690033,
0.09091086685657501,
0.08972186595201492,
0.08965793251991272,
0.0890292227268219,
0.08856569230556488,
0.08852948248386383,
0.08829774707555771,
0.0882406309247016... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,401 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 30 | null | null | 7 | 181 | 0.081356 | COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2 | 0.090752 | [
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"CCCC1=NOC(=N1)CN(C)C(=O)NCCC2=NOC(=N2)CO",
"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]... | [
0.09075187146663666,
0.08402253687381744,
0.08379001170396805,
0.08337009698152542,
0.08310101926326752,
0.08295972645282745,
0.08135588467121124,
0.0795842632651329,
0.07619611918926239,
0.07558571547269821,
0.07448700070381165,
0.07416296750307083,
0.07414260506629944,
0.0738085806369781... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,402 | test | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O | [M+H]+ | null | null | 325.16188 | 20 | null | null | 3 | 181 | 0.085619 | COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2 | 0.087739 | [
"COCCN1C=NN=C1CCNC(=O)C2CCC(=O)NC(=O)N2",
"C1CC(CCC1C(=CN)NN)NC(=O)C2=C(NC(=O)NC2=O)O",
"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O",
"C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CNCCCO)O)O)N",
"CCCNOC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O",
"CC(C)C(C(=O)OCCOCN1C=NC2C1=NC(=NC2=O)N)N",
"CCCNOC1C(OC(C1O)N2C=NC3=C(N=CN=... | [
0.08773861825466156,
0.08638203144073486,
0.08561858534812927,
0.08538376539945602,
0.08186894655227661,
0.08018965274095535,
0.07938327640295029,
0.07602708786725998,
0.07477042078971863,
0.07387230545282364,
0.07384110987186432,
0.07374060899019241,
0.07312172651290894,
0.073029547929763... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,403 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M-H]- | null | null | 303.09078 | 20 | null | null | 87 | 172 | 0.058979 | COCCOCCOCCOS(=O)(=O)c1ccccc1 | 0.123377 | [
"COCCOCCOCCOS(=O)(=O)c1ccccc1",
"Cc1ccc(OCCOCCOCCS(=O)(=O)O)cc1",
"COCCOCCOCCc1ccc(OS(=O)O)cc1",
"Cc1cccc(S(=O)(=O)OCCOCCOCCO)c1",
"Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1",
"COCCOCCOCCOCc1ccc(C(=O)O)s1",
"O=S(=O)(O)c1ccc(CCCOCCOCCO)cc1",
"COc1cc(CCO)ccc1OCCCOS(C)(=O)=O",
"COCCOCCOCCOCc1ccsc1C(=O)O",
"C=CO... | [
0.1233772486448288,
0.11342732608318329,
0.11262774467468262,
0.11142241209745407,
0.1092616468667984,
0.10795044153928757,
0.10502739250659943,
0.10398904234170914,
0.1023692637681961,
0.09999769181013107,
0.09817668795585632,
0.09752683341503143,
0.09233902394771576,
0.09222595393657684,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,404 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M-H]- | null | null | 303.09078 | 20 | null | null | 81 | 172 | 0.059765 | COCCOCCOCCOS(=O)(=O)c1ccccc1 | 0.13828 | [
"COCCOCCOCCOS(=O)(=O)c1ccccc1",
"Cc1cccc(S(=O)(=O)OCCOCCOCCO)c1",
"Cc1ccc(OCCOCCOCCS(=O)(=O)O)cc1",
"COCCOCCOCCc1ccc(OS(=O)O)cc1",
"COCCOCCOCCOCc1ccc(C(=O)O)s1",
"Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1",
"COCCOCCOCCOCc1ccsc1C(=O)O",
"O=S(=O)(O)c1ccc(CCCOCCOCCO)cc1",
"COc1cc(CCO)ccc1OCCCOS(C)(=O)=O",
"C=CO... | [
0.13827958703041077,
0.12765657901763916,
0.1273145228624344,
0.12652452290058136,
0.12444369494915009,
0.12388180941343307,
0.11909493803977966,
0.11688903719186783,
0.11226676404476166,
0.11039066314697266,
0.10227052122354507,
0.10095638781785965,
0.09971162676811218,
0.0994335412979126... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,405 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M-H]- | null | null | 303.09078 | 60 | null | null | 79 | 172 | 0.058364 | COCCOCCOCCOS(=O)(=O)c1ccccc1 | 0.128978 | [
"COCCOCCOCCOS(=O)(=O)c1ccccc1",
"COCCOCCOCCc1ccc(OS(=O)O)cc1",
"Cc1ccc(OCCOCCOCCS(=O)(=O)O)cc1",
"Cc1cccc(S(=O)(=O)OCCOCCOCCO)c1",
"Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1",
"COCCOCCOCCOCc1ccc(C(=O)O)s1",
"O=S(=O)(O)c1ccc(CCCOCCOCCO)cc1",
"COCCOCCOCCOCc1ccsc1C(=O)O",
"COc1cc(CCO)ccc1OCCCOS(C)(=O)=O",
"C=CO... | [
0.1289784163236618,
0.12127495557069778,
0.11947470158338547,
0.11943245679140091,
0.1164703220129013,
0.11584246158599854,
0.11368700116872787,
0.1104816272854805,
0.10688633471727371,
0.10683240741491318,
0.09823610633611679,
0.09561829268932343,
0.09491191804409027,
0.09290407598018646,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,406 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M-H]- | null | null | 303.09078 | 15 | null | null | 83 | 172 | 0.059226 | COCCOCCOCCOS(=O)(=O)c1ccccc1 | 0.140239 | [
"COCCOCCOCCOS(=O)(=O)c1ccccc1",
"Cc1cccc(S(=O)(=O)OCCOCCOCCO)c1",
"Cc1ccc(OCCOCCOCCS(=O)(=O)O)cc1",
"COCCOCCOCCc1ccc(OS(=O)O)cc1",
"COCCOCCOCCOCc1ccc(C(=O)O)s1",
"Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1",
"COCCOCCOCCOCc1ccsc1C(=O)O",
"O=S(=O)(O)c1ccc(CCCOCCOCCO)cc1",
"COc1cc(CCO)ccc1OCCCOS(C)(=O)=O",
"C=CO... | [
0.14023850858211517,
0.12981635332107544,
0.12883201241493225,
0.1281883418560028,
0.1264933943748474,
0.12570251524448395,
0.1210901215672493,
0.11844582855701447,
0.11315695941448212,
0.11172264069318771,
0.10372673720121384,
0.10268890857696533,
0.10131444036960602,
0.1008450835943222,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,407 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M-H]- | null | null | 303.09078 | 20 | null | null | 82 | 172 | 0.058982 | COCCOCCOCCOS(=O)(=O)c1ccccc1 | 0.14083 | [
"COCCOCCOCCOS(=O)(=O)c1ccccc1",
"Cc1cccc(S(=O)(=O)OCCOCCOCCO)c1",
"Cc1ccc(OCCOCCOCCS(=O)(=O)O)cc1",
"COCCOCCOCCc1ccc(OS(=O)O)cc1",
"COCCOCCOCCOCc1ccc(C(=O)O)s1",
"Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1",
"COCCOCCOCCOCc1ccsc1C(=O)O",
"O=S(=O)(O)c1ccc(CCCOCCOCCO)cc1",
"COc1cc(CCO)ccc1OCCCOS(C)(=O)=O",
"C=CO... | [
0.1408301293849945,
0.13062958419322968,
0.12928451597690582,
0.12899284064769745,
0.12729813158512115,
0.12642480432987213,
0.12188950926065445,
0.11935720592737198,
0.11364063620567322,
0.11253198236227036,
0.10465441644191742,
0.10353066772222519,
0.10197368264198303,
0.1011300161480903... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,408 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M-H]- | null | null | 303.09078 | 20 | null | null | 80 | 172 | 0.058953 | COCCOCCOCCOS(=O)(=O)c1ccccc1 | 0.135532 | [
"COCCOCCOCCOS(=O)(=O)c1ccccc1",
"Cc1cccc(S(=O)(=O)OCCOCCOCCO)c1",
"Cc1ccc(OCCOCCOCCS(=O)(=O)O)cc1",
"COCCOCCOCCc1ccc(OS(=O)O)cc1",
"Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1",
"COCCOCCOCCOCc1ccc(C(=O)O)s1",
"COCCOCCOCCOCc1ccsc1C(=O)O",
"O=S(=O)(O)c1ccc(CCCOCCOCCO)cc1",
"COc1cc(CCO)ccc1OCCCOS(C)(=O)=O",
"C=CO... | [
0.13553233444690704,
0.12452623248100281,
0.12390535324811935,
0.12328486144542694,
0.12079903483390808,
0.12076730281114578,
0.11512141674757004,
0.11443453282117844,
0.11068449914455414,
0.1084183007478714,
0.10047124326229095,
0.09916730225086212,
0.09798134863376617,
0.0977132171392440... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,409 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M-H]- | null | null | 303.09078 | 20 | null | null | 81 | 172 | 0.059041 | COCCOCCOCCOS(=O)(=O)c1ccccc1 | 0.142799 | [
"COCCOCCOCCOS(=O)(=O)c1ccccc1",
"Cc1cccc(S(=O)(=O)OCCOCCOCCO)c1",
"Cc1ccc(OCCOCCOCCS(=O)(=O)O)cc1",
"COCCOCCOCCc1ccc(OS(=O)O)cc1",
"COCCOCCOCCOCc1ccc(C(=O)O)s1",
"Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1",
"COCCOCCOCCOCc1ccsc1C(=O)O",
"O=S(=O)(O)c1ccc(CCCOCCOCCO)cc1",
"COc1cc(CCO)ccc1OCCCOS(C)(=O)=O",
"C=CO... | [
0.14279873669147491,
0.13283121585845947,
0.1311505138874054,
0.13064536452293396,
0.12943480908870697,
0.12836168706417084,
0.12408389151096344,
0.12062446773052216,
0.11460133641958237,
0.1137259230017662,
0.10582883656024933,
0.10506142675876617,
0.10361287742853165,
0.10260452330112457... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,410 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M-H]- | null | null | 303.09078 | 60 | null | null | 30 | 172 | -0.003319 | COCCOCCOCCOCc1ccc(C(=O)O)s1 | 0.024628 | [
"COCCOCCOCCOCc1ccc(C(=O)O)s1",
"COCCOCCOCCc1ccc(OS(=O)O)cc1",
"Cc1cccc(S(=O)(=O)OCCOCCOCCO)c1",
"C=C(C)C(=O)O.C=C(C)C(=O)OCC.C=CC(=O)OS",
"Cc1ccc(OCCOCCOCCS(=O)(=O)O)cc1",
"C=CCSC1OC(C(C)O)C(OC(C)=O)C1OC(C)=O",
"C=CCOC1OC(CSC)C(OC(C)=O)C1OC(C)=O",
"CCC(=O)OC(C)OC(=O)SC(C)C(=O)CCC(C)=O",
"C=C(C)C(=O)... | [
0.02462797984480858,
0.02102384902536869,
0.01872888021171093,
0.01587226428091526,
0.014955390244722366,
0.014239056035876274,
0.012142674066126347,
0.00944899208843708,
0.00756466668099165,
0.00642460398375988,
0.006371194496750832,
0.006231032311916351,
0.006206285208463669,
0.005257768... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,411 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M-H]- | null | null | 303.09078 | 15 | null | null | 81 | 172 | 0.059051 | COCCOCCOCCOS(=O)(=O)c1ccccc1 | 0.143064 | [
"COCCOCCOCCOS(=O)(=O)c1ccccc1",
"Cc1cccc(S(=O)(=O)OCCOCCOCCO)c1",
"Cc1ccc(OCCOCCOCCS(=O)(=O)O)cc1",
"COCCOCCOCCc1ccc(OS(=O)O)cc1",
"COCCOCCOCCOCc1ccc(C(=O)O)s1",
"Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1",
"COCCOCCOCCOCc1ccsc1C(=O)O",
"O=S(=O)(O)c1ccc(CCCOCCOCCO)cc1",
"COc1cc(CCO)ccc1OCCCOS(C)(=O)=O",
"C=CO... | [
0.14306394755840302,
0.1331404447555542,
0.13141661882400513,
0.13091601431369781,
0.1297534555196762,
0.128641277551651,
0.12441247701644897,
0.12084764987230301,
0.11473925411701202,
0.11391965299844742,
0.10601802915334702,
0.10527557879686356,
0.10383778065443039,
0.10278155654668808,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,412 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M-H]- | null | null | 303.09078 | 20 | null | null | 82 | 172 | 0.058829 | COCCOCCOCCOS(=O)(=O)c1ccccc1 | 0.14382 | [
"COCCOCCOCCOS(=O)(=O)c1ccccc1",
"Cc1cccc(S(=O)(=O)OCCOCCOCCO)c1",
"Cc1ccc(OCCOCCOCCS(=O)(=O)O)cc1",
"COCCOCCOCCc1ccc(OS(=O)O)cc1",
"COCCOCCOCCOCc1ccc(C(=O)O)s1",
"Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1",
"COCCOCCOCCOCc1ccsc1C(=O)O",
"O=S(=O)(O)c1ccc(CCCOCCOCCO)cc1",
"COc1cc(CCO)ccc1OCCCOS(C)(=O)=O",
"C=CO... | [
0.14381979405879974,
0.1340506672859192,
0.13207505643367767,
0.13184577226638794,
0.13077151775360107,
0.1294662058353424,
0.12545311450958252,
0.12181219458580017,
0.11523320525884628,
0.11469360440969467,
0.10691698640584946,
0.1061086505651474,
0.10456078499555588,
0.103997141122818,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,413 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M+NH4]+ | null | null | 322.13188 | 20 | null | null | 102 | 172 | 0.059733 | CC1(C)OCC(C2OC(=S)OC2C2COC(C)(C)O2)O1 | 0.137089 | [
"CC1(C)OCC(C2OC(=S)OC2C2COC(C)(C)O2)O1",
"CCOC(=O)C1=CC2(CCC1S)OC(CO)C(CO)O2",
"COC12CC3CC(C1)CC(OC(=O)CS(=O)(=O)O)(C3)C2",
"CC1(CC(=O)CSC(=O)CC2(C)OCCO2)OCCO1",
"O=C(CS(=O)(=O)O)OCC12CC3CC(CC(O)(C3)C1)C2",
"CC1(C)OCC(CO)O1.Cc1ccc(S(=O)(=O)O)cc1",
"CC(C)C(C(=O)OC1C2CC3COC1C3C2)S(=O)(=O)O",
"CS(=O)(=O)... | [
0.13708922266960144,
0.13110694289207458,
0.12461312860250473,
0.12268687039613724,
0.12243345379829407,
0.12231645733118057,
0.11981746554374695,
0.11821447312831879,
0.1152956485748291,
0.11517713218927383,
0.1144995167851448,
0.11323361098766327,
0.11266035586595535,
0.11209133267402649... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,414 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M+NH4]+ | null | null | 322.13188 | 20 | null | null | 98 | 172 | 0.058689 | CC1(OC(=O)OCS(=O)(=O)O)C2CC3CC(C2)CC1C3 | 0.149874 | [
"CC1(OC(=O)OCS(=O)(=O)O)C2CC3CC(C2)CC1C3",
"CC(C)C(C(=O)OC1C2CC3COC1C3C2)S(=O)(=O)O",
"CC1(C)OCC(C2OC(=S)OC2C2COC(C)(C)O2)O1",
"CC1(CC(=O)CSC(=O)CC2(C)OCCO2)OCCO1",
"CC12CCC(C(=O)OCCS(=O)(=O)O)(CC1=O)C2(C)C",
"O=C(O)C1(C2CCOC3(CCOC3)C2)CCS(=O)(=O)C1",
"CCC(C)(C)C(=O)OC1C2CC3OS(=O)(=O)C1(C)C3O2",
"CC(=... | [
0.1498744785785675,
0.1426931619644165,
0.14020998775959015,
0.13740640878677368,
0.12685680389404297,
0.1239532083272934,
0.12387707084417343,
0.12359341233968735,
0.12356097996234894,
0.12255142629146576,
0.12135866284370422,
0.11734740436077118,
0.11655730754137039,
0.11595787853002548,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,415 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M+NH4]+ | null | null | 322.13188 | 60 | null | null | 75 | 172 | 0.072301 | Cc1cccc(S(=O)(=O)OCCOCCOCCO)c1 | 0.140626 | [
"Cc1cccc(S(=O)(=O)OCCOCCOCCO)c1",
"C=CC(=O)OCCC(=O)OCCC(=O)OCCSCC",
"COCCOCCOCCc1ccc(OS(=O)O)cc1",
"Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1",
"C=COCCOCCO.Cc1ccc(S(=O)(=O)O)cc1",
"Cc1ccc(S(=O)(=O)O)c(CCOCCOCCO)c1",
"O=S(=O)(O)c1ccc(CCCOCCOCCO)cc1",
"COCCOCCOCCOCc1ccc(C(=O)O)s1",
"Cc1ccc(OCCOCCOCCS(=O)(=O)O)cc... | [
0.14062578976154327,
0.13747337460517883,
0.13426756858825684,
0.13389617204666138,
0.1317809522151947,
0.1285141110420227,
0.12493710219860077,
0.12409509718418121,
0.12395363301038742,
0.12269585579633713,
0.12164612114429474,
0.12032555043697357,
0.12004520744085312,
0.11989904195070267... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,416 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M+NH4]+ | null | null | 322.13188 | 15 | null | null | 122 | 172 | 0.005534 | CC1(OC(=O)OCS(=O)(=O)O)C2CC3CC(C2)CC1C3 | 0.116633 | [
"CC1(OC(=O)OCS(=O)(=O)O)C2CC3CC(C2)CC1C3",
"CC(C)C(C(=O)OC1C2CC3COC1C3C2)S(=O)(=O)O",
"CCC(C)(C)C(=O)OC1C2CC3OS(=O)(=O)C1(C)C3O2",
"CC(=O)SCC(COC1CCC2OCOC2C1)C(=O)O",
"CCC(C)(C)C(=O)OC1C2CC3C(O2)C1(C)OS3(=O)=O",
"CCCC(C)(C)C(=O)OC1C2CC3C(O2)C1OS3(=O)=O",
"CC(C)(C)OC(=O)OC1C2C=CC(C2)C1OS(C)(=O)=O",
"CC... | [
0.11663316190242767,
0.10899177938699722,
0.09924570471048355,
0.0971696525812149,
0.09360707551240921,
0.08756005018949509,
0.08695456385612488,
0.08164834976196289,
0.08113762736320496,
0.07907046377658844,
0.07792773842811584,
0.07769866287708282,
0.07693720608949661,
0.0764021202921867... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,417 | test | CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 | [M+NH4]+ | null | null | 322.13188 | 20 | null | null | 123 | 172 | 0.017022 | CC1(OC(=O)OCS(=O)(=O)O)C2CC3CC(C2)CC1C3 | 0.123516 | [
"CC1(OC(=O)OCS(=O)(=O)O)C2CC3CC(C2)CC1C3",
"CC(C)C(C(=O)OC1C2CC3COC1C3C2)S(=O)(=O)O",
"CC(=O)SCC(COC1CCC2OCOC2C1)C(=O)O",
"CCC(C)(C)C(=O)OC1C2CC3OS(=O)(=O)C1(C)C3O2",
"CC1(CC(=O)CSC(=O)CC2(C)OCCO2)OCCO1",
"CCC(C)(C)C(=O)OC1C2CC3C(O2)C1(C)OS3(=O)=O",
"CCCC(C)(C)C(=O)OC1C2CC3C(O2)C1OS3(=O)=O",
"CC(C)(C)... | [
0.12351636588573456,
0.112314373254776,
0.09923993796110153,
0.0980125218629837,
0.09694531559944153,
0.08951933681964874,
0.08794239908456802,
0.08711384236812592,
0.08513449132442474,
0.08344102650880814,
0.08284260332584381,
0.08225326240062714,
0.0821470320224762,
0.08170618116855621,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,418 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M-H]- | null | null | 285.1456 | 20 | null | null | 2,595 | 3,744 | 0.00347 | CC1CCN(C1C(=O)O)C(=O)N2CC(C(C2)OC)OC | 0.107492 | [
"CC1CCN(C1C(=O)O)C(=O)N2CC(C(C2)OC)OC",
"CCN(C1COCC1C(=O)O)C(=O)C2COCC2NC",
"C1CC(OC1CNC(=O)COC2CCNCC2)C(=O)O",
"CC1C(CCN1C(=O)N2CC(C(C2)OC)OC)C(=O)O",
"CC1(C2C(C1(C(=O)NCC(C(=O)O)OC)N)CCO2)C",
"C1CC(OC1)CN2CCN(CC2)C(=O)COCC(=O)O",
"CC1OCC(C(O1)C(=O)C(=CNC)N2CCOCC2)O",
"CC1(C2C(C1(C(=O)NCCOCC(=O)O)N)C... | [
0.10749241709709167,
0.10588093101978302,
0.1038176417350769,
0.10321556776762009,
0.10301022231578827,
0.10269218683242798,
0.10076603293418884,
0.09974724054336548,
0.09959156811237335,
0.09955315291881561,
0.09803739190101624,
0.09731901437044144,
0.0970068871974945,
0.09670446068048477... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,419 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M-H]- | null | null | 285.1456 | 20 | null | null | 2,358 | 3,744 | -0.007655 | C1CC(OC1)CN2CCN(CC2)C(=O)COCC(=O)O | 0.103648 | [
"C1CC(OC1)CN2CCN(CC2)C(=O)COCC(=O)O",
"CC(C1CCN(CC1)C(=O)NC2COCC2C(=O)O)O",
"CC1OCC(C(O1)C(=O)C(=CNC)N2CCOCC2)O",
"CC1CC(C(C(=CO)O1)O)N(C)C(=O)N2CCOCC2",
"CC1(C2C(C1(C(=O)NCC(C(=O)O)OC)N)CCO2)C",
"C1CCN(C1)CC(CC2CC(N(C2)C(=O)O)C(=O)O)O",
"CC1(CN(CC(O1)CO)C(=O)NC(C2CC2)C(=O)O)C",
"COC1CC(N(C1)C(=O)C2(C... | [
0.10364778339862823,
0.1023661196231842,
0.10224723815917969,
0.09899279475212097,
0.09847798943519592,
0.09764955192804337,
0.09702223539352417,
0.09653644263744354,
0.0961037129163742,
0.09573173522949219,
0.09550584852695465,
0.09537284076213837,
0.09429386258125305,
0.09409593045711517... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,420 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M-H]- | null | null | 285.1456 | 60 | null | null | 1,537 | 3,744 | 0.016951 | C1C[NH+](CC[NH+]1CCO)CC2=C(C(=O)C=C(O2)CO)O | 0.084384 | [
"C1C[NH+](CC[NH+]1CCO)CC2=C(C(=O)C=C(O2)CO)O",
"CC1C(N(C2C(O2)NC1O)C3C(C(=C)C(O3)CO)O)C",
"C1CC(OC1)CN2CCN(CC2)C(=O)COCC(=O)O",
"COC.C1CC(C1)(C=O)NC(=O)C2C(CCNC2=O)O",
"CC1(CN(CC(O1)CO)C(=O)NC(C2CC2)C(=O)O)C",
"CC1OCC(C(O1)C(=O)C(=CNC)N2CCOCC2)O",
"CC1(CN(C(CO1)C(=O)O)CC(=O)N2CCOCC2)C",
"CC1COC(CN1C(=... | [
0.08438364416360855,
0.08195775747299194,
0.08093558996915817,
0.07938476651906967,
0.0791451632976532,
0.07821514457464218,
0.07759654521942139,
0.07624147832393646,
0.07595868408679962,
0.07421168684959412,
0.07367627322673798,
0.07327889651060104,
0.07298194617033005,
0.0725935697555542... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,421 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M-H]- | null | null | 285.1456 | 30 | null | null | 2,507 | 3,744 | -0.004216 | CCC(=O)ON=C(C)C(=O)C.CCON=C(C)C(=O)C | 0.08337 | [
"CCC(=O)ON=C(C)C(=O)C.CCON=C(C)C(=O)C",
"CC(=C(C)C(=O)O)C(=O)NC(=O)NCCCCCOC",
"CCCCOCCNC(=O)NC(=O)C(=C(C)C(=O)O)C",
"CC(=O)N(C(=O)C)NC(=O)CCCCCCCC(=O)O",
"CCC(=C)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)C",
"CCCC(C(C(=O)O)NC(=O)C)NC(=O)C(C)C(=O)C",
"CC(=C(C)C(=O)O)C(=O)N(CCOC)CC(=O)N(C)C",
"CC(=O)CCC(C(=O)O)NC(=... | [
0.08337034285068512,
0.08308735489845276,
0.08295971155166626,
0.08138303458690643,
0.08112749457359314,
0.08098897337913513,
0.08034369349479675,
0.07951220870018005,
0.07888945937156677,
0.07888482511043549,
0.0787588506937027,
0.07871537655591965,
0.07820853590965271,
0.0778243839740753... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,422 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M-H]- | null | null | 285.1456 | 20 | null | null | 2,436 | 3,744 | -0.012379 | CCN(C1COCC1C(=O)O)C(=O)C2COCC2NC | 0.088738 | [
"CCN(C1COCC1C(=O)O)C(=O)C2COCC2NC",
"CC1CCN(C1C(=O)O)C(=O)N2CC(C(C2)OC)OC",
"CCNC1COCC1C(=O)N(C)C2COCC2C(=O)O",
"CCOC(=O)C=CC(=O)OCC(C)N(C)C(=O)N(C)C",
"CC(C1CCN(CC1)C(=O)NC2COCC2C(=O)O)O",
"CC(C1CCN(C1)C(=O)N(C)C2COCC2C(=O)O)O",
"C1CC(OC1CNC(=O)COC2CCNCC2)C(=O)O",
"CCN(C1COCC1C(=O)O)C(=O)COC2(CNC2)C"... | [
0.08873793482780457,
0.08763788640499115,
0.08634869754314423,
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0.08334918320178986,
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0.08170592784881592,
0.08133634924888611,
0.08133439719676971,
0.08109470456838608,
0.08103714883327484,
0.08070134371519089,
0.08057346940040588,
0.080286353826522... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,423 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M-H]- | null | null | 285.1456 | 20 | null | null | 2,464 | 3,744 | -0.01357 | CCN(C1COCC1C(=O)O)C(=O)C2COCC2NC | 0.089233 | [
"CCN(C1COCC1C(=O)O)C(=O)C2COCC2NC",
"CC1CCN(C1C(=O)O)C(=O)N2CC(C(C2)OC)OC",
"CCNC1COCC1C(=O)N(C)C2COCC2C(=O)O",
"CC(C1CCN(CC1)C(=O)NC2COCC2C(=O)O)O",
"CC(C1CCN(C1)C(=O)N(C)C2COCC2C(=O)O)O",
"CCC1COC(CN1C(=O)NC2COCC2C(=O)O)C",
"COC1CC(N(C1)C(=O)COC2CCNCC2)C(=O)O",
"C1CC(OC1CNC(=O)COC2CCNCC2)C(=O)O",
... | [
0.0892329066991806,
0.08809345215559006,
0.08643612265586853,
0.08471639454364777,
0.08365023881196976,
0.08191525191068649,
0.08140429854393005,
0.08121894299983978,
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0.08093410730361938,
0.08077927678823471,
0.08061444759368896,
0.08006833493709564,
0.0800265967845916... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,424 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M-H]- | null | null | 285.1456 | 30 | null | null | 2,557 | 3,744 | -0.006169 | CCC(=O)ON=C(C)C(=O)C.CCON=C(C)C(=O)C | 0.080837 | [
"CCC(=O)ON=C(C)C(=O)C.CCON=C(C)C(=O)C",
"CCC(=C)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)C",
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"CCCC(C(C(=O)O)NC(=O)C)NC(=O)C(C)C(=O)C",
"CC1(C2C(C1(C(=O)NC(CCO)C(=O)O)N)CCO2)C",
"CC1OCC(C(O1)C(=O)C(=C... | [
0.08083650469779968,
0.07674935460090637,
0.07634592056274414,
0.07584185153245926,
0.07546083629131317,
0.07527901977300644,
0.07495665550231934,
0.07482144236564636,
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0.07453924417495728,
0.07422788441181183,
0.07368072122335434,
0.07345782220363617,
0.073250412940979... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,425 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M-H]- | null | null | 285.1456 | 60 | null | null | 1,543 | 3,744 | 0.013717 | CC1C(N(C2C(O2)NC1O)C3C(C(=C)C(O3)CO)O)C | 0.081814 | [
"CC1C(N(C2C(O2)NC1O)C3C(C(=C)C(O3)CO)O)C",
"C1C[NH+](CC[NH+]1CCO)CC2=C(C(=O)C=C(O2)CO)O",
"COC.C1CC(C1)(C=O)NC(=O)C2C(CCNC2=O)O",
"CC1(CN(CC(O1)CO)C(=O)NC(C2CC2)C(=O)O)C",
"CC(C)(C)OC(=O)N1C(COC12CCNCC2)C(=O)O",
"C1CC(OC1)CN2CCN(CC2)C(=O)COCC(=O)O",
"CC1OCC(C(O1)C(=O)C(=CNC)N2CCOCC2)O",
"COC.C1CCC(C1)... | [
0.08181394636631012,
0.0809444785118103,
0.07817824184894562,
0.0755927562713623,
0.07545687258243561,
0.07379841059446335,
0.07331258058547974,
0.07287715375423431,
0.07232697308063507,
0.07038787752389908,
0.06909999996423721,
0.06907670944929123,
0.06870009005069733,
0.06806672364473343... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,426 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M+H]+ | null | null | 287.16015 | 20 | null | null | 1,850 | 3,744 | 0.005601 | C1CC(OC1)CN2CCN(CC2)C(=O)COCC(=O)O | 0.101092 | [
"C1CC(OC1)CN2CCN(CC2)C(=O)COCC(=O)O",
"CNC1COCC1C(=O)N2CCC(CC2)OCC(=O)O",
"C1COCCN1C2COCC2NC(=O)CCCC(=O)O",
"C1CCN(C(C1)CCO)C(=O)NC2(CCOC2)C(=O)O",
"C1CC(OC1CNC(=O)COC2CCNCC2)C(=O)O",
"C1CCN(C(C1)CCO)C(=O)N2CCOC(C2)C(=O)O",
"C1CN(CCC1C(=O)O)C(=O)CNCC2(CCOC2)O",
"CCNC1COCC1C(=O)N(C)C2COCC2C(=O)O",
"C... | [
0.10109202563762665,
0.0983695238828659,
0.09793055057525635,
0.09770891815423965,
0.0972956120967865,
0.09714287519454956,
0.09666015207767487,
0.09591881185770035,
0.09548494219779968,
0.09538375586271286,
0.09535582363605499,
0.09528421610593796,
0.09492336958646774,
0.09455275535583496... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,427 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M+H]+ | null | null | 287.16015 | 20 | null | null | 2,304 | 3,744 | -0.001707 | CCOC(=O)C=CC(=O)OCC(C)N(C)C(=O)N(C)C | 0.087919 | [
"CCOC(=O)C=CC(=O)OCC(C)N(C)C(=O)N(C)C",
"CN(C)C(=CC(=O)OC)C(=C(N(C)C)OC)C(=O)OC",
"CC(=C(C)C(=O)O)C(=O)N(CCOC)CC(=O)N(C)C",
"CC(C)OC(=O)C=CC(=O)OCC(C)NC(=O)N(C)C",
"CC(C)C(COC(=O)C=CC(=O)OC)NC(=O)N(C)C",
"CCNC(=O)N(C)CCOC(=O)C=CC(=O)OC(C)C",
"CCNC(=O)NC(C)COC(=O)C=CC(=O)OC(C)C",
"CCNC(=O)N(C)C(C)COC(=... | [
0.08791884034872055,
0.08178505301475525,
0.0792313665151596,
0.07903899252414703,
0.07860677689313889,
0.07710365951061249,
0.07710342854261398,
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0.07484656572341919,
0.07454407215118408,
0.07427190244197845,
0.07332316786050797,
0.07311587780714035,
0.0728576257824897... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,428 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M+H]+ | null | null | 287.16015 | 60 | null | null | 1,694 | 3,744 | 0.003944 | C1CC(OC1)CN2CCN(CC2)C(=O)COCC(=O)O | 0.133799 | [
"C1CC(OC1)CN2CCN(CC2)C(=O)COCC(=O)O",
"CCNC1COCC1C(=O)NC2(CCOCC2)C(=O)O",
"COC1CCN(CC1)C(=O)NC2(CCOCC2)C(=O)O",
"CN(C1CCOCC1)C(=O)NC2(CCOCC2)C(=O)O",
"COC1CCCC1NC(=O)NC2(CCOCC2)C(=O)O",
"CC1(CN(C1)C(=O)N2CCC(CC2)OC)OCC(=O)O",
"COC1(CCC1)CNC(=O)NC2(CCOCC2)C(=O)O",
"C1CNCCC1OCCC(=O)N2CCOCC2C(=O)O",
"C... | [
0.1337987780570984,
0.12260909378528595,
0.12138703465461731,
0.12077987194061279,
0.11806689202785492,
0.11770513653755188,
0.11759702861309052,
0.1170927956700325,
0.11640481650829315,
0.1152246817946434,
0.11407358944416046,
0.11407272517681122,
0.11385782063007355,
0.11356624960899353,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,429 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M+H]+ | null | null | 287.16015 | 15 | null | null | 2,714 | 3,744 | 0.002337 | CCOC(=O)C=CC(=O)OCC(C)N(C)C(=O)N(C)C | 0.115659 | [
"CCOC(=O)C=CC(=O)OCC(C)N(C)C(=O)N(C)C",
"CN(C)C(=CC(=O)OC)C(=C(N(C)C)OC)C(=O)OC",
"CC(C)OC(=O)C=CC(=O)OCC(C)NC(=O)N(C)C",
"CCNC(=O)N(C)C(C)COC(=O)C=CC(=O)OCC",
"CCNC(=O)N(C)CCOC(=O)C=CC(=O)OC(C)C",
"CCNC(=O)N(CC)C(C)COC(=O)C=CC(=O)OC",
"CCOC(=O)C=CC(=O)OCC(C)NC(=O)NC(C)C",
"CC(=C(C)C(=O)O)C(=O)N(CCOC)... | [
0.1156589537858963,
0.10477587580680847,
0.10208113491535187,
0.10093147307634354,
0.10074649751186371,
0.09876105189323425,
0.0983085036277771,
0.09811092913150787,
0.09769182652235031,
0.0963527262210846,
0.09462593495845795,
0.09422609955072403,
0.09313758462667465,
0.09308198094367981,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,430 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M+H]+ | null | null | 287.16015 | 20 | null | null | 2,615 | 3,744 | 0.00769 | CCOC(=O)C=CC(=O)OCC(C)N(C)C(=O)N(C)C | 0.116681 | [
"CCOC(=O)C=CC(=O)OCC(C)N(C)C(=O)N(C)C",
"CN(C)C(=CC(=O)OC)C(=C(N(C)C)OC)C(=O)OC",
"CCNC(=O)N(C)C(C)COC(=O)C=CC(=O)OCC",
"CCNC(=O)N(C)CCOC(=O)C=CC(=O)OC(C)C",
"CC(C)OC(=O)C=CC(=O)OCC(C)NC(=O)N(C)C",
"CCNC(=O)N(CC)C(C)COC(=O)C=CC(=O)OC",
"CC(=C(C)C(=O)O)C(=O)N(CCOC)CC(=O)N(C)C",
"CCOC(=O)C=CC(=O)OCC(C)N... | [
0.11668094992637634,
0.10583294183015823,
0.10396602004766464,
0.10378742218017578,
0.1035505086183548,
0.10146137326955795,
0.10083861649036407,
0.1003977581858635,
0.10020844638347626,
0.09926802664995193,
0.09620565921068192,
0.09548721462488174,
0.0953400507569313,
0.09533572942018509,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,431 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M+Na]+ | null | null | 309.14209 | 20 | null | null | 2,570 | 3,744 | 0.063492 | C1CC(OC1CNC(=O)COC2CCNCC2)C(=O)O | 0.11752 | [
"C1CC(OC1CNC(=O)COC2CCNCC2)C(=O)O",
"C1CC1COCCCNC(=O)NC2(CCOC2)C(=O)O",
"CCC(=O)ON=C(C)C(=O)C.CCON=C(C)C(=O)C",
"CC1(C2C(C1(C(=O)NCC(C(=O)O)OC)N)CCO2)C",
"C1COCCN1C2COCC2NC(=O)CCCC(=O)O",
"C1CC1COCCCNC(=O)N2CCOCC2C(=O)O",
"C1CC1COCCCNC(=O)NC2COCC2C(=O)O",
"CC(=O)NC(CCC(=O)O)C(=O)C(CCC=O)CNC",
"CC1(C... | [
0.11752006411552429,
0.11559632420539856,
0.11531813442707062,
0.11324146389961243,
0.11285241693258286,
0.11139658093452454,
0.11121585965156555,
0.11070168018341064,
0.11061641573905945,
0.10994227975606918,
0.10925962030887604,
0.10920567810535431,
0.1089116632938385,
0.1088954210281372... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,432 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M+Na]+ | null | null | 309.14209 | 20 | null | null | 2,759 | 3,744 | 0.050648 | C1CC(OC1CNC(=O)COC2CCNCC2)C(=O)O | 0.12134 | [
"C1CC(OC1CNC(=O)COC2CCNCC2)C(=O)O",
"C1CC1COCCCNC(=O)NC2(CCOC2)C(=O)O",
"CC1(C2C(C1(C(=O)NCC(C(=O)O)OC)N)CCO2)C",
"C1CC1COCCCNC(=O)NC2COCC2C(=O)O",
"C1CC1COCCCNC(=O)N2CCOCC2C(=O)O",
"C1COCCN1C2COCC2NC(=O)CCCC(=O)O",
"CC1CCN(C1C(=O)O)C(=O)N2CC(C(C2)OC)OC",
"CC1(C2C(C1(C(=O)NCCOCC(=O)O)N)CCO2)C",
"C1C... | [
0.12134020030498505,
0.11501967906951904,
0.11450755596160889,
0.11263434588909149,
0.1125369518995285,
0.11215396970510483,
0.11156578361988068,
0.11146177351474762,
0.11084888875484467,
0.1101117879152298,
0.10817264765501022,
0.10711096972227097,
0.10696198046207428,
0.10669189691543579... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,433 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M+Na]+ | null | null | 309.14209 | 60 | null | null | 954 | 3,744 | 0.065917 | C=C(C(CCCCCCCC(=O)NN)C(=O)O)C(=O)O | 0.120382 | [
"C=C(C(CCCCCCCC(=O)NN)C(=O)O)C(=O)O",
"CCC1C(=O)NC(=O)N(C1=O)CCCCOCCOC",
"C[N+]1=CN(C=C1)CCOCCOCCOCCC(=O)[O-]",
"CC1CC(=O)N(C1=O)CCOCCOCCNC(=O)C",
"CCOC(=O)C1=COC(=N1)NCCCCOCCOC",
"CC1(C(=O)NC(=O)N(C1=O)CCCCOCCOC)C",
"CC(C)(C)OC(=O)N1CC(C(C1)O)NC(=O)OCC=C",
"C1C[NH+](CC[NH+]1CCO)CC2=C(C(=O)C=C(O2)CO)O... | [
0.12038186192512512,
0.11026578396558762,
0.10825599730014801,
0.10604557394981384,
0.10556494444608688,
0.10353980958461761,
0.10316622257232666,
0.10054832696914673,
0.10049378871917725,
0.09991233050823212,
0.09938622266054153,
0.09934669733047485,
0.09922771155834198,
0.098913051187992... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,434 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M+Na]+ | null | null | 309.14209 | 30 | null | null | 2,452 | 3,744 | 0.042926 | CC(=C(C)C(=O)O)C(=O)NC(=O)NCCCCCOC | 0.117495 | [
"CC(=C(C)C(=O)O)C(=O)NC(=O)NCCCCCOC",
"C1CC(OC1CNC(=O)COC2CCNCC2)C(=O)O",
"CCCCOCCNC(=O)NC(=O)C(=C(C)C(=O)O)C",
"C1COCCN1C2COCC2NC(=O)CCCC(=O)O",
"CC(C)C(C(=O)C)NC(=O)C(CCC(=O)O)NC(=O)C",
"C1CC1COCCCNC(=O)NC2COCC2C(=O)O",
"C1CC1COCCCNC(=O)N2CCOC(C2)C(=O)O",
"CCC(C)C(=O)NCOC(=O)NCCOC(=O)C(=C)C",
"CCC... | [
0.11749453842639923,
0.11550411581993103,
0.11522005498409271,
0.11236998438835144,
0.11132636666297913,
0.11121736466884613,
0.11018764227628708,
0.10969176888465881,
0.109412282705307,
0.1085190400481224,
0.10851745307445526,
0.10765887796878815,
0.1076585203409195,
0.1075221449136734,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,435 | test | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | [M+Na]+ | null | null | 309.14209 | 20 | null | null | 2,807 | 3,744 | 0.020178 | C1CC(OC1CNC(=O)COC2CCNCC2)C(=O)O | 0.102239 | [
"C1CC(OC1CNC(=O)COC2CCNCC2)C(=O)O",
"CCOC(=O)C=CC(=O)OCC(C)N(C)C(=O)N(C)C",
"CN(C)C(=CC(=O)OC)C(=C(N(C)C)OC)C(=O)OC",
"CC(C)N(CCOC)C(=O)NC(=O)C(=C(C)C(=O)O)C",
"CC1CCN(C1C(=O)O)C(=O)N2CC(C(C2)OC)OC",
"CCCCOCCNC(=O)NC(=O)C(=C(C)C(=O)O)C",
"C1CC1COCCCNC(=O)N2CCOC(C2)C(=O)O",
"CCCC(C(C(=O)O)NC(=O)C)NC(=O... | [
0.10223899781703949,
0.10092668235301971,
0.10035467892885208,
0.09918800741434097,
0.097767174243927,
0.09727363288402557,
0.09642450511455536,
0.09638212621212006,
0.09638134390115738,
0.09626994282007217,
0.0962047278881073,
0.09594084322452545,
0.09508983790874481,
0.09498704969882965,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,436 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M-H]- | null | null | 345.10606 | 20 | null | null | 172 | 270 | 0.044319 | CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2 | 0.107611 | [
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2",
"CC(C)(C)C(=O)N1CCCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CCCNC(=O)C1=CN(N=C1S(=O)(=O)N2CCSCC2)CC",
"CC(C)(CN)NC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2",
"CC(C)(C)N1C(=C2CSCC2=N1)NC(... | [
0.10761134326457977,
0.10657473653554916,
0.09731016308069229,
0.09725333750247955,
0.09581837803125381,
0.09355601668357849,
0.09310167282819748,
0.0903330147266388,
0.08991515636444092,
0.08958663046360016,
0.0885823592543602,
0.08754405379295349,
0.08729711174964905,
0.08701187372207642... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,437 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M-H]- | null | null | 345.10606 | 20 | null | null | 177 | 270 | 0.041517 | CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2 | 0.10396 | [
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2",
"CCCCCS(=O)(=O)N1CCN(CC1)C(=O)NC2=NC=CS2",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CCCNC(=O)C1=CN(N=C1S(=O)(=O)N2CCSCC2)CC",
"CC(C)(CN)NC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2",
"CNS(=O)(=O)C1=CSC(=C1)C(=O)NCCCN2... | [
0.1039595678448677,
0.0981278344988823,
0.09666775166988373,
0.0938839241862297,
0.090439073741436,
0.09030047059059143,
0.08876633644104004,
0.08825764805078506,
0.0870354175567627,
0.08697710186243057,
0.08627134561538696,
0.08233843743801117,
0.08225575089454651,
0.08202704787254333,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,438 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M-H]- | null | null | 345.10606 | 60 | null | null | 170 | 270 | 0.035553 | CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2 | 0.094591 | [
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2",
"CCCCCS(=O)(=O)N1CCN(CC1)C(=O)NC2=NC=CS2",
"CCCNC(=O)C1=CN(N=C1S(=O)(=O)N2CCSCC2)CC",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CN(C)S(=O)(=O)N1CCC(CC1)CNC(=O)NC2=CC=CS2",
"CC(C)(CN)NC(=O)C1=CC(=CN1)S(=O)(=O)... | [
0.09459088742733002,
0.08959884941577911,
0.0867113396525383,
0.08487127721309662,
0.0814550444483757,
0.08023924380540848,
0.07869981229305267,
0.07860351353883743,
0.0784955620765686,
0.07785312831401825,
0.07614543288946152,
0.0752120316028595,
0.07340393960475922,
0.07338624447584152,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,439 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M-H]- | null | null | 345.10606 | 30 | null | null | 245 | 270 | 0.049839 | CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2 | 0.123024 | [
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CNS(=O)(=O)C1=CSC(=C1)C(=O)NCCCN2CCNCC2",
"CCCCCS(=O)(=O)N1CCN(CC1)C(=O)NC2=NC=CS2",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2",
"CC(C)(CN)NC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2",
"CC(C(=O)NCCN1CCNCC1)NS(=O)(=O)C2=... | [
0.12302379310131073,
0.11973364651203156,
0.11944668740034103,
0.11542144417762756,
0.11444327235221863,
0.11400118470191956,
0.11333160102367401,
0.11168133467435837,
0.11105670779943466,
0.1088373064994812,
0.10767458379268646,
0.10672929137945175,
0.10659963637590408,
0.1056598722934722... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,440 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M-H]- | null | null | 345.10606 | 20 | null | null | 211 | 270 | 0.067054 | CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N | 0.137017 | [
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CCCCCS(=O)(=O)N1CCN(CC1)C(=O)NC2=NC=CS2",
"CC(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)NC",
"CC(CN)N(C)C(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2",
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CN(C)C(=O)C1CN(CCN(C1)S(=O)(=O)C)CC2=NC=CS2",
"CC(C)(CN)NC(=O)C1=CC(=CN1)S(=... | [
0.13701707124710083,
0.13124844431877136,
0.1308896690607071,
0.12843811511993408,
0.12832309305667877,
0.12728938460350037,
0.12718728184700012,
0.12526950240135193,
0.12425585091114044,
0.12319397926330566,
0.12115468084812164,
0.11921308934688568,
0.11798802018165588,
0.1175164729356765... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,441 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M-H]- | null | null | 345.10606 | 60 | null | null | 168 | 270 | 0.035978 | CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2 | 0.095208 | [
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2",
"CCCCCS(=O)(=O)N1CCN(CC1)C(=O)NC2=NC=CS2",
"CCCNC(=O)C1=CN(N=C1S(=O)(=O)N2CCSCC2)CC",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CN(C)S(=O)(=O)N1CCC(CC1)CNC(=O)NC2=CC=CS2",
"CNS(=O)(=O)C1=CSC(=C1)C(=O)NCCCN2CC... | [
0.09520752727985382,
0.09018553793430328,
0.08817046880722046,
0.08542980253696442,
0.08219578117132187,
0.08073145896196365,
0.07981772720813751,
0.07937034964561462,
0.07930868864059448,
0.07787235826253891,
0.07693670690059662,
0.07535853981971741,
0.07482662796974182,
0.074572429060935... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,442 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M-H]- | null | null | 345.10606 | 30 | null | null | 230 | 270 | 0.041704 | CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2 | 0.109448 | [
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CCNCCNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CC(C)(CN)NC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2",
"CNS(=O)(=O)C1=CSC(=C1)C(=O)NCCCN2CCNCC2",
"CCCCCS(=O)(=O)N1CCN(CC1)C(=O)NC2=NC=CS2",
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2... | [
0.1094476580619812,
0.10277998447418213,
0.10176724195480347,
0.10171609371900558,
0.10125429928302765,
0.1008797213435173,
0.10075060278177261,
0.09882250428199768,
0.09716419875621796,
0.09712275862693787,
0.0947568267583847,
0.09386801719665527,
0.09363558143377304,
0.09205003827810287,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,443 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M-H]- | null | null | 345.10606 | 20 | null | null | 213 | 270 | 0.064306 | CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N | 0.131935 | [
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CCCCCS(=O)(=O)N1CCN(CC1)C(=O)NC2=NC=CS2",
"CC(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)NC",
"CN(C)C(=O)C1CN(CCN(C1)S(=O)(=O)C)CC2=NC=CS2",
"CC(CN)N(C)C(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2",
"CC(C)(CN)NC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2",
"CC(CNC(=O)N1CCC(CC1)CS(=O)(... | [
0.1319352090358734,
0.1278858780860901,
0.12722080945968628,
0.12476299703121185,
0.12434103339910507,
0.12201789021492004,
0.12094458937644958,
0.12093577533960342,
0.11951560527086258,
0.11796305328607559,
0.11684122681617737,
0.11640576273202896,
0.11564964056015015,
0.11438485980033875... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,444 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+Cl]- | null | null | 381.08273 | 20 | null | null | 145 | 270 | 0.04862 | CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2 | 0.100683 | [
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2",
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CC(C)(C)N1C(=C2CSCC2=N1)NC(=O)CN(C)S(=O)(=O)C",
"CC(C)(C)C1=NN=C(S1)NC(=O)C(C)(C)S(=O)(=O)N2CCC2",
"CC(C)(C)C(=O)N1CCCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CC(C)CC(=O)N1CCC(... | [
0.10068286210298538,
0.10051668435335159,
0.09772435575723648,
0.0952768549323082,
0.09499482810497284,
0.09399101138114929,
0.09012462198734283,
0.08936911076307297,
0.08896493911743164,
0.08865649998188019,
0.08659110963344574,
0.08472399413585663,
0.08439688384532928,
0.0837329328060150... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,445 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+Cl]- | null | null | 381.08273 | 20 | null | null | 145 | 270 | 0.04862 | CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2 | 0.100683 | [
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2",
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CC(C)(C)N1C(=C2CSCC2=N1)NC(=O)CN(C)S(=O)(=O)C",
"CC(C)(C)C1=NN=C(S1)NC(=O)C(C)(C)S(=O)(=O)N2CCC2",
"CC(C)(C)C(=O)N1CCCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CC(C)CC(=O)N1CCC(... | [
0.10068285465240479,
0.10051669180393219,
0.09772436320781708,
0.0952768549323082,
0.09499482810497284,
0.09399101883172989,
0.09012462198734283,
0.08936911076307297,
0.08896494656801224,
0.08865649998188019,
0.08659110963344574,
0.08472397923469543,
0.08439687639474869,
0.0837329179048538... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,446 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+Cl]- | null | null | 381.08273 | 60 | null | null | 180 | 270 | 0.035833 | CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2 | 0.096232 | [
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CCCCCS(=O)(=O)N1CCN(CC1)C(=O)NC2=NC=CS2",
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2",
"CCCNC(=O)C1=CN(N=C1S(=O)(=O)N2CCSCC2)CC",
"CN(C)S(=O)(=O)N1CCC(CC1)CNC(=O)NC2=CC=CS2",
"CCNCCNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSC... | [
0.09623159468173981,
0.09075689315795898,
0.08912740647792816,
0.08636006712913513,
0.0828767940402031,
0.0822850689291954,
0.08214380592107773,
0.08173086494207382,
0.08071255683898926,
0.08049504458904266,
0.0784451961517334,
0.07813720405101776,
0.07810965180397034,
0.07801222801208496,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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