sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
505,747 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M-H]- | null | null | 309.0663 | 20 | null | null | 309 | 2,027 | 0.071884 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.136657 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(OC)cc(-n2c(N)nnc2SCC(=O)O)c1",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
... | [
0.13665735721588135,
0.1325523853302002,
0.12812569737434387,
0.12640108168125153,
0.1252870261669159,
0.1247125118970871,
0.12459834665060043,
0.12277480959892273,
0.12164105474948883,
0.12012363225221634,
0.11862696707248688,
0.11772064119577408,
0.11768239736557007,
0.116181381046772,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,748 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M-H]- | null | null | 309.0663 | 60 | null | null | 172 | 2,027 | 0.095029 | CCn1c(SCC(=O)OCC(N)=O)nnc1-c1ccco1 | 0.120205 | [
"CCn1c(SCC(=O)OCC(N)=O)nnc1-c1ccco1",
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"CS(=O)(=O)c1ccc(NCCn2cc(C(=O)O)nn2)cc1",
"CCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)NCc1ccco1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"N#CC(=CNCCO)C(=O)Nc1ccc(S... | [
0.12020520865917206,
0.11899594217538834,
0.11825193464756012,
0.11695128679275513,
0.1167454868555069,
0.11602777242660522,
0.11569900810718536,
0.11505397409200668,
0.11466702073812485,
0.11447188258171082,
0.11404399573802948,
0.1133202463388443,
0.11287833750247955,
0.1116156280040741,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,749 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M-H]- | null | null | 309.0663 | 30 | null | null | 180 | 2,027 | 0.085627 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.13675 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
... | [
0.1367499679327011,
0.13159321248531342,
0.1293642520904541,
0.12513305246829987,
0.1204100251197815,
0.11959028244018555,
0.11879172921180725,
0.11804693192243576,
0.11736955493688583,
0.11665701121091843,
0.11655238270759583,
0.11495823413133621,
0.11490274965763092,
0.1136227697134018,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,750 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M-H]- | null | null | 309.0663 | 20 | null | null | 309 | 2,027 | 0.071937 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.136434 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(OC)cc(-n2c(N)nnc2SCC(=O)O)c1",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
... | [
0.13643398880958557,
0.13234852254390717,
0.1279701292514801,
0.1262085884809494,
0.1250627338886261,
0.12475472688674927,
0.12441376596689224,
0.12254394590854645,
0.12146718055009842,
0.11989636719226837,
0.11836030334234238,
0.11758247017860413,
0.11750014126300812,
0.11592952162027359,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,751 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 20 | null | null | 156 | 2,027 | 0.126966 | COc1ccc(OCCSc2nnnn2CC(=O)O)cc1 | 0.164333 | [
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"CS(=O)(=O)c1ccccc1NCc1cn(CC(=O)O)nn1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"CS(=O)(=O)c1ccc(NCCn2cc(C(=O)O)nn2)... | [
0.16433347761631012,
0.16140645742416382,
0.16032573580741882,
0.15608902275562286,
0.1509108543395996,
0.1499929428100586,
0.14950785040855408,
0.14904159307479858,
0.14868417382240295,
0.1481790840625763,
0.14665591716766357,
0.14646375179290771,
0.14414867758750916,
0.14407525956630707,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,752 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 20 | null | null | 165 | 2,027 | 0.122169 | COc1ccc(OCCSc2nnnn2CC(=O)O)cc1 | 0.161788 | [
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"CS(=O)(=O)c1ccccc1NCc1cn(CC(=O)O)nn1",
"CS(=O)(=O)c1ccc(NCCn2cc(C(=O)O)nn2)... | [
0.16178764402866364,
0.15839649736881256,
0.1533121019601822,
0.14899536967277527,
0.14796750247478485,
0.14687824249267578,
0.14607656002044678,
0.1443854123353958,
0.1438271403312683,
0.1434204876422882,
0.14261147379875183,
0.1414148360490799,
0.14108482003211975,
0.1406746655702591,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,753 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 60 | null | null | 419 | 2,027 | 0.080399 | CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | 0.138604 | [
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CCOC(=O)CNC(=O)CNc1cnc2sccn2c1=O",
"NCc1cn[nH]c1S(=O)(=O)NCc1ccc2c(c1)OCO2",
"Nc1cccc(OCCS(=O)(=O... | [
0.13860377669334412,
0.13473105430603027,
0.12947815656661987,
0.12765580415725708,
0.12663230299949646,
0.12369538843631744,
0.12280125916004181,
0.12241018563508987,
0.12166962027549744,
0.12032520771026611,
0.11760392040014267,
0.11678464710712433,
0.1155402660369873,
0.1124656945466995... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,754 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 30 | null | null | 273 | 2,027 | 0.091594 | COc1ccc(OCCSc2nnnn2CC(=O)O)cc1 | 0.136869 | [
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COCc1nnc(NC(=O)c2cc(=O)c(OC)cn2C)s1",
"Cc1ccccc1S(=O)(=O)NCc1... | [
0.1368693709373474,
0.13241654634475708,
0.13106045126914978,
0.12475695461034775,
0.12175586819648743,
0.1210683137178421,
0.12076433002948761,
0.1176680326461792,
0.11685215681791306,
0.11621896177530289,
0.1152552142739296,
0.11521665751934052,
0.11473605036735535,
0.11467896401882172,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,755 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 20 | null | null | 132 | 2,027 | 0.11833 | COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1 | 0.148539 | [
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"CS(=O)(=O)c1ccc(NCCn2cc(C(=O)O)nn2)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CS(=O)(=O)c1ccccc1NCc1cn(CC(=O)O)nn1",
"CCn1c(SCC(=O)OCC(N)=O... | [
0.1485394835472107,
0.14636564254760742,
0.14021696150302887,
0.13923105597496033,
0.1357240527868271,
0.13431359827518463,
0.13414929807186127,
0.13410845398902893,
0.13374735414981842,
0.13373291492462158,
0.13325601816177368,
0.1324388086795807,
0.13195742666721344,
0.13176527619361877,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,756 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 60 | null | null | 415 | 2,027 | 0.081024 | CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | 0.139039 | [
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CCOC(=O)CNC(=O)CNc1cnc2sccn2c1=O",
"NCc1cn[nH]c1S(=O)(=O)NCc1ccc2c(c1)OCO2",
"Nc1cccc(OCCS(=O)(=O... | [
0.1390385925769806,
0.13538409769535065,
0.12993460893630981,
0.12816593050956726,
0.12701131403446198,
0.12390235811471939,
0.12324227392673492,
0.1228211373090744,
0.12218090891838074,
0.12068650871515274,
0.11820411682128906,
0.11728121340274811,
0.11607058346271515,
0.11303973197937012... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,757 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 30 | null | null | 273 | 2,027 | 0.091592 | COc1ccc(OCCSc2nnnn2CC(=O)O)cc1 | 0.136867 | [
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COCc1nnc(NC(=O)c2cc(=O)c(OC)cn2C)s1",
"Cc1ccccc1S(=O)(=O)NCc1... | [
0.13686740398406982,
0.13240870833396912,
0.1310615837574005,
0.12475895881652832,
0.12175531685352325,
0.12106428295373917,
0.12076380848884583,
0.11765921860933304,
0.11685226857662201,
0.11621815711259842,
0.11525572836399078,
0.1152195930480957,
0.11473257839679718,
0.11467708647251129... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,758 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 20 | null | null | 132 | 2,027 | 0.118186 | COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1 | 0.148346 | [
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"CS(=O)(=O)c1ccc(NCCn2cc(C(=O)O)nn2)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CS(=O)(=O)c1ccccc1NCc1cn(CC(=O)O)nn1",
"CCn1c(SCC(=O)OCC(N)=O... | [
0.14834636449813843,
0.14616580307483673,
0.14006584882736206,
0.13907687366008759,
0.13550427556037903,
0.13408252596855164,
0.13400623202323914,
0.13398239016532898,
0.1336318850517273,
0.13359183073043823,
0.13312245905399323,
0.13229036331176758,
0.13182298839092255,
0.1316362768411636... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,759 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 322 | 2,028 | 0.122677 | COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1 | 0.161864 | [
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"COCc1cc(-c2nnc(SCC(=O)O)n2C2CC2)no1",
"COc1ccc(CSc2nnnn2CC(=O)O)cc1OC",
"Cn1ncc(N)c1NS(=O)(=O)c1ccc2c(c1)OCCO2",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"Cc... | [
0.16186413168907166,
0.1589905023574829,
0.15857133269309998,
0.1545688807964325,
0.15304447710514069,
0.15151117742061615,
0.1501438021659851,
0.14978328347206116,
0.14952126145362854,
0.14951011538505554,
0.14882150292396545,
0.1484982967376709,
0.1484570950269699,
0.14801433682441711,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,760 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 370 | 2,028 | 0.109465 | Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1 | 0.151881 | [
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COC(=O)Cn1cc(NC(=O)Cn2c(C)csc2=O)cn1",
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O... | [
0.1518806666135788,
0.14770737290382385,
0.14418667554855347,
0.14345476031303406,
0.14221322536468506,
0.1414192169904709,
0.13982126116752625,
0.13898387551307678,
0.13869786262512207,
0.13864348828792572,
0.1386134773492813,
0.1384519338607788,
0.13819001615047455,
0.13769347965717316,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,761 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 60 | null | null | 707 | 2,028 | 0.059997 | CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | 0.128898 | [
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"CCOC(=O)CNC(=O)CNc1cnc2sccn2c1=O",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"NCc1cn[nH]c1S(=O)(=O)NCc1ccc2c(c1)OCO2",
"Cc1cc2c(cc1S(=O)(=O... | [
0.12889760732650757,
0.12077297270298004,
0.11971322447061539,
0.11767332255840302,
0.11622893810272217,
0.11433461308479309,
0.1126634031534195,
0.11264768987894058,
0.11101140081882477,
0.10950126498937607,
0.1057550311088562,
0.10490209609270096,
0.10480337589979172,
0.10304625332355499... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,762 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 30 | null | null | 960 | 2,028 | 0.055206 | Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1 | 0.114186 | [
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"COCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COCc1nnc(NC(=O)c2cc... | [
0.11418575793504715,
0.11184389889240265,
0.1116967648267746,
0.1079859510064125,
0.10549481213092804,
0.10310311615467072,
0.10065498948097229,
0.09999004006385803,
0.09896280616521835,
0.09880772978067398,
0.09863996505737305,
0.09778390824794769,
0.09762868285179138,
0.09693416953086853... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,763 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 360 | 2,028 | 0.121728 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.17811 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"CN(C)S(=O)(=O)c1cccc(Cn2cc(C(=O)O)nn2)c1",
"Cn1cc(S(=O)(=O)Nc2cccc(N)c2)c(=O)n(C)c1=O",
"Cn1cc(S(=... | [
0.17811021208763123,
0.17212632298469543,
0.1711728870868683,
0.1682470291852951,
0.16547586023807526,
0.16305898129940033,
0.1598370373249054,
0.15972714126110077,
0.15826480090618134,
0.15554237365722656,
0.15531401336193085,
0.15515148639678955,
0.15512314438819885,
0.1547715663909912,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,764 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 117 | 2,027 | 0.128 | COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1 | 0.159683 | [
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COCc1cc(-c2nnc(SCC(=O)O)n2C2CC2)no1",
"COc1ccc(CSc2nnnn2CC(=O)O)cc1OC",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CN1C(=O)CC(n2c(SCC(=O)O)nnc2C2CC2)C1=O",... | [
0.15968316793441772,
0.1557924747467041,
0.15560269355773926,
0.15499258041381836,
0.152566060423851,
0.1522550880908966,
0.14918938279151917,
0.14891743659973145,
0.14721554517745972,
0.14573973417282104,
0.14487110078334808,
0.14442214369773865,
0.14406873285770416,
0.14335790276527405,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,765 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 200 | 2,027 | 0.114993 | CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1 | 0.149383 | [
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COCc1nnc(NC(=O)c2cc(=O)c(OC)cn2C)s1",
"CNCc1cn[nH]c1S(=O)(=O)... | [
0.1493832916021347,
0.14780429005622864,
0.14688192307949066,
0.14604517817497253,
0.14500056207180023,
0.14186803996562958,
0.13907280564308167,
0.13785168528556824,
0.13580437004566193,
0.13548165559768677,
0.13547639548778534,
0.1349376142024994,
0.13474547863006592,
0.13384976983070374... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,766 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M+H]+ | null | null | 311.08085 | 60 | null | null | 640 | 2,027 | 0.065591 | CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | 0.130456 | [
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"CCOC(=O)CNC(=O)CNc1cnc2sccn2c1=O",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ncn[nH]1)OCO2",
"NCc1cn[nH]c1S(=O)... | [
0.13045594096183777,
0.12538665533065796,
0.12138287723064423,
0.11946943402290344,
0.11945392191410065,
0.11862291395664215,
0.11555041372776031,
0.11469556391239166,
0.11444065719842911,
0.11343953013420105,
0.10788509249687195,
0.1078549176454544,
0.10777594894170761,
0.1074903756380081... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,767 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M+H]+ | null | null | 311.08085 | 30 | null | null | 417 | 2,027 | 0.077136 | Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1 | 0.119376 | [
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"COCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COCc1nnc(NC(=O)c2cc... | [
0.11937558650970459,
0.11864485591650009,
0.11857127398252487,
0.11459189653396606,
0.11312596499919891,
0.10896627604961395,
0.10854224860668182,
0.10766664147377014,
0.10643482208251953,
0.10479796677827835,
0.10450267046689987,
0.10414941608905792,
0.10363127291202545,
0.102844454348087... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,768 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 50 | 2,027 | 0.135809 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.160801 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"CN(C)S(=O)(=O)c1cccc(Cn2cc(C(=O)O)nn2)c1",
"Cn1cc(S(=O)(=O)Nc2cccc(N)c2)c(=O)n(C)c1=O",
"Cn1cc(S(=... | [
0.16080130636692047,
0.16025039553642273,
0.15980640053749084,
0.1568332314491272,
0.15134112536907196,
0.15110145509243011,
0.15098485350608826,
0.15087153017520905,
0.14746737480163574,
0.14592179656028748,
0.14591248333454132,
0.14576508104801178,
0.14494869112968445,
0.1428911983966827... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,769 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M+H]+ | null | null | 311.08085 | 60 | null | null | 652 | 2,027 | 0.062833 | CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | 0.12889 | [
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CCOC(=O)CNC(=O)CNc1cnc2sccn2c1=O",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ncn[nH]1)OCO2",
"NCc1cn[nH]c1S(=O)... | [
0.12889015674591064,
0.122308149933815,
0.1200726181268692,
0.11748554557561874,
0.1171206682920456,
0.11588365584611893,
0.1134728267788887,
0.11296878010034561,
0.11182388663291931,
0.11106769740581512,
0.10635353624820709,
0.10587330162525177,
0.10519678890705109,
0.10446642339229584,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,770 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M+H]+ | null | null | 311.08085 | 30 | null | null | 445 | 2,027 | 0.073172 | Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1 | 0.116809 | [
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"COCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COCc1nnc(NC(=O)c2cc... | [
0.11680863797664642,
0.11571836471557617,
0.1154882162809372,
0.11108803749084473,
0.11055891215801239,
0.10660219192504883,
0.10489562153816223,
0.10399492084980011,
0.10328839719295502,
0.10193599760532379,
0.1018809974193573,
0.10136380791664124,
0.10133562982082367,
0.10046378523111343... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,771 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 44 | 2,027 | 0.134761 | COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1 | 0.15784 | [
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"Cn1cc(S(=O)(=O)NCc2ccncc2)c(=O)n(C)c1=O",
"Cn1cc(S(=O)(=O)Nc2cccc(N)c2)c(=O)n(C)c1=O",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"CN(C)S(=O)... | [
0.15783967077732086,
0.1573314070701599,
0.15614941716194153,
0.15410006046295166,
0.1491059809923172,
0.1486305445432663,
0.14820238947868347,
0.14728105068206787,
0.14418034255504608,
0.14415031671524048,
0.14411798119544983,
0.14344461262226105,
0.14213404059410095,
0.1410922110080719,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,772 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 671 | 2,028 | 0.087056 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.184896 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C)cc1",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n... | [
0.18489611148834229,
0.16807103157043457,
0.16521060466766357,
0.16475754976272583,
0.1644672006368637,
0.16389672458171844,
0.16364477574825287,
0.16140583157539368,
0.15924008190631866,
0.1568865180015564,
0.1557539701461792,
0.15462462604045868,
0.154519721865654,
0.1532752811908722,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,773 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 716 | 2,028 | 0.076225 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.166669 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C)cc1",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c... | [
0.16666877269744873,
0.155009925365448,
0.1501496434211731,
0.15009714663028717,
0.1494092345237732,
0.1477527618408203,
0.14720678329467773,
0.1466505527496338,
0.14576369524002075,
0.14366048574447632,
0.1424880474805832,
0.14197517931461334,
0.14095325767993927,
0.13896311819553375,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,774 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 60 | null | null | 1,003 | 2,028 | 0.082836 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.158154 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"CN(C)S(=O)(=O)c1cccc(Cn2cc(C(=O)O)nn2)c1",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"CN(C)S(=O)(=O)c1ccccc1-n1cc(N)c(C(=O)O... | [
0.15815357863903046,
0.15452611446380615,
0.15112721920013428,
0.1481933295726776,
0.14766904711723328,
0.1468454897403717,
0.14388884603977203,
0.1428845226764679,
0.1428373008966446,
0.14198194444179535,
0.14188013970851898,
0.14113879203796387,
0.13990631699562073,
0.13811537623405457,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,775 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 1,463 | 2,028 | -0.024496 | NC(=O)OCCNS(=O)(=O)c1ccc(N)c2cccnc12 | 0.035381 | [
"NC(=O)OCCNS(=O)(=O)c1ccc(N)c2cccnc12",
"Nc1cc(=O)[nH]c(=O)n1CCc1ccc(S(N)(=O)=O)cc1",
"CCOC(=O)c1cc(CC)sc1NC(=O)c1nonc1N",
"Cc1noc(C)c1C(=O)Nc1cccc(NS(N)(=O)=O)c1",
"Cc1noc(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)n1",
"Cc1cc(NC(=O)NCc2ccc(S(N)(=O)=O)cc2)no1",
"COc1nn(C)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1",
"COc1ccc(S(... | [
0.03538096323609352,
0.029794353991746902,
0.029378801584243774,
0.027875501662492752,
0.027269750833511353,
0.023191405460238457,
0.02300466224551201,
0.02299743890762329,
0.022759048268198967,
0.022385554388165474,
0.021229438483715057,
0.02114269882440567,
0.020728621631860733,
0.020492... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,776 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 45 | null | null | 816 | 2,028 | 0.078486 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.168665 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C)cc1",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)... | [
0.16866526007652283,
0.15689966082572937,
0.15264779329299927,
0.14904633164405823,
0.14823122322559357,
0.14740869402885437,
0.14702728390693665,
0.14674001932144165,
0.14631105959415436,
0.1446847915649414,
0.14357724785804749,
0.14345793426036835,
0.14260944724082947,
0.1411664485931396... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,777 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 310 | 2,028 | 0.126963 | COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1 | 0.167501 | [
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COCc1cc(-c2nnc(SCC(=O)O)n2C2CC2)no1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"COc1ccc(CSc2nnnn2CC(=O)O)cc1OC",
"Cn1ncc(N)c1NS(=O)(=O)c1ccc2c(c1)OCCO2",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
... | [
0.1675008088350296,
0.16473455727100372,
0.16092635691165924,
0.15858519077301025,
0.1574796736240387,
0.1560085564851761,
0.1542050689458847,
0.15411154925823212,
0.1535913348197937,
0.15318357944488525,
0.1528395116329193,
0.15271587669849396,
0.15219292044639587,
0.1516396701335907,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,778 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 313 | 2,028 | 0.121505 | Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1 | 0.161281 | [
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COC(=O)Cn1cc(NC(=O)Cn2c(C)csc2=O)cn1",
"Cc1ccc(S(=O)(=O)NCCn2ccnn2)cc1C(=O)O",
"COc1ccc(CSc2nnnn2CC(=O)O)cc1OC",
"CS... | [
0.16128142178058624,
0.15991531312465668,
0.15528473258018494,
0.15338703989982605,
0.151776522397995,
0.15025828778743744,
0.14927828311920166,
0.14910444617271423,
0.14908811450004578,
0.14896613359451294,
0.1488950103521347,
0.1486222892999649,
0.14808997511863708,
0.14782312512397766,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,779 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 60 | null | null | 690 | 2,028 | 0.061728 | CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | 0.130147 | [
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"CCOC(=O)CNC(=O)CNc1cnc2sccn2c1=O",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ncn[nH]1)OCO2",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"NCc1cn[nH]c1S(=O)... | [
0.13014689087867737,
0.12415096908807755,
0.12086170166730881,
0.11868980526924133,
0.11639556288719177,
0.11498937755823135,
0.11472335457801819,
0.11331335455179214,
0.11093306541442871,
0.11036867648363113,
0.10763764381408691,
0.10657049715518951,
0.1058615893125534,
0.1056391000747680... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,780 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 30 | null | null | 922 | 2,028 | 0.066533 | Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1 | 0.121482 | [
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"COCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1",
"COCc1nnc(NC(=O)c2cc... | [
0.12148194760084152,
0.11772164702415466,
0.11767498403787613,
0.113274946808815,
0.11099658161401749,
0.10993185639381409,
0.10955862700939178,
0.10891752690076828,
0.10797183215618134,
0.10734912753105164,
0.10720472037792206,
0.10670995712280273,
0.106552854180336,
0.10645654052495956,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,781 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 360 | 2,028 | 0.131665 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.198108 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CN(C)S(=O)(=O)c1cccc(Cn2cc(C(=O)O)nn2)c1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"C... | [
0.1981075257062912,
0.19119396805763245,
0.18393158912658691,
0.17871461808681488,
0.17745231091976166,
0.1763165444135666,
0.17595206201076508,
0.17468106746673584,
0.17434637248516083,
0.1734243780374527,
0.17238153517246246,
0.17215639352798462,
0.1715908944606781,
0.1714593917131424,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,782 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 60 | null | null | 691 | 2,028 | 0.061646 | CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | 0.130097 | [
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"CCOC(=O)CNC(=O)CNc1cnc2sccn2c1=O",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ncn[nH]1)OCO2",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"NCc1cn[nH]c1S(=O)... | [
0.13009683787822723,
0.12403681129217148,
0.12080799043178558,
0.11864755302667618,
0.1163281798362732,
0.11493314057588577,
0.11463237553834915,
0.11325863003730774,
0.11086111515760422,
0.1102871522307396,
0.10757417976856232,
0.1065107211470604,
0.10578631609678268,
0.10557572543621063,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,783 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 30 | null | null | 920 | 2,028 | 0.066008 | Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1 | 0.120947 | [
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"COCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1",
"COCc1nnc(NC(=O)c2cc... | [
0.1209469810128212,
0.11744771897792816,
0.1173238456249237,
0.11295517534017563,
0.11046166718006134,
0.1094127744436264,
0.1092168465256691,
0.10840236395597458,
0.10741554200649261,
0.10686749219894409,
0.10658250004053116,
0.10620760172605515,
0.10610652714967728,
0.10570445656776428,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,784 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 351 | 2,028 | 0.131992 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.197305 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CN(C)S(=O)(=O)c1cccc(Cn2cc(C(=O)O)nn2)c1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"C... | [
0.19730477035045624,
0.19100728631019592,
0.1834888756275177,
0.1784340888261795,
0.1772434264421463,
0.17539966106414795,
0.17519859969615936,
0.17384594678878784,
0.17368502914905548,
0.17262069880962372,
0.17212897539138794,
0.17165684700012207,
0.17117685079574585,
0.17098979651927948,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,785 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1 | [M+H]+ | null | null | 327.02736 | 20 | null | null | 432 | 775 | -0.001739 | CC(C)(C)C1=C(C(=S)N=C(N1)C2=NC=CN2C)Br | 0.06332 | [
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=NC=CN2C)Br",
"CCCNCC1=CC(=C(C=C1)SC2=NC=NN2)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=NN(C=C2)C)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CN(N=C2)C)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CN=CN2C)Br",
"CC(C)CC1=C(C(=S)N=C(N1)C2=NC=CN2C)Br",
"CCCNCC1=C(C=C(C=C1)SC2=NC=NN2)Br",
"CNCCCNC1=NC=C(C=N... | [
0.06331978738307953,
0.06172649562358856,
0.056796688586473465,
0.05486476048827171,
0.05348925665020943,
0.05344574898481369,
0.05172034725546837,
0.051336582750082016,
0.050753459334373474,
0.050710223615169525,
0.050561122596263885,
0.05052058771252632,
0.049521926790475845,
0.047332007... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,786 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1 | [M+H]+ | null | null | 327.02736 | 20 | null | null | 254 | 775 | 0.007941 | CCCNCC1=CC(=C(C=C1)SC2=NC=NN2)Br | 0.0623 | [
"CCCNCC1=CC(=C(C=C1)SC2=NC=NN2)Br",
"C1=CC(=CN=C1)CNCCCNC2=NC(=CS2)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=NC=CN2C)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=NN(C=C2)C)Br",
"C1CCN(C1)C2=C(C=CC(=C2)Br)C=NNC(=S)N",
"C=CCSCCNCC1=CN=C2N1C=C(N=C2)Br",
"CCNCC1=CC(=C(C=C1)SC2=NNC(=N2)C)Br",
"CCCNCC1=C(C=CC(=C1)Br)SC2=NC=NN... | [
0.062299586832523346,
0.05609342083334923,
0.05525653064250946,
0.050929829478263855,
0.050285905599594116,
0.05011207237839699,
0.04954046010971069,
0.04934058338403702,
0.04922379553318024,
0.04892292618751526,
0.048124127089977264,
0.04800145700573921,
0.0478144995868206,
0.045162837952... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,787 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1 | [M+H]+ | null | null | 327.02736 | 45 | null | null | 30 | 775 | 0.052552 | C1=CC=C(C=C1)N2C(=NN=N2)SCCCCCBr | 0.10783 | [
"C1=CC=C(C=C1)N2C(=NN=N2)SCCCCCBr",
"C1=CC(=CN=C1)CNCCCNC2=NC(=CS2)Br",
"CCCNCC1=CC(=C(C=C1)SC2=NC=NN2)Br",
"C1CN(CCN1CCBr)C2=NC=NC3=C2SC=C3",
"C=CCSCCNCC1=CN=C2N1C=C(N=C2)Br",
"CCCCSC1=NN=C(N1N)C2=CC=CC=C2Br",
"C1CN(CCN1CCBr)C2=C3C=CSC3=NC=N2",
"CCNCC1=CC(=C(C=C1)SC2=NNC(=N2)C)Br",
"CCCNCC1=C(C=CC(... | [
0.10782994329929352,
0.08807099610567093,
0.08760298788547516,
0.07708457857370377,
0.07620241492986679,
0.07437427341938019,
0.07234452664852142,
0.07172101736068726,
0.07169882208108902,
0.06634753197431564,
0.06537461280822754,
0.06490863114595413,
0.06473378092050552,
0.064733222126960... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,788 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1 | [M+H]+ | null | null | 327.02736 | 60 | null | null | 65 | 775 | 0.042869 | C1=CC=C(C=C1)N2C(=NN=N2)SCCCCCBr | 0.098824 | [
"C1=CC=C(C=C1)N2C(=NN=N2)SCCCCCBr",
"CCCNCC1=CC(=C(C=C1)SC2=NC=NN2)Br",
"C1=CC(=CN=C1)CNCCCNC2=NC(=CS2)Br",
"CCNCC1=CC(=C(C=C1)SC2=NNC(=N2)C)Br",
"CCCNCC1=C(C=CC(=C1)Br)SC2=NC=NN2",
"C=CCSCCNCC1=CN=C2N1C=C(N=C2)Br",
"CCCCSC1=NN=C(N1N)C2=CC=CC=C2Br",
"C1CN(CCN1CCBr)C2=NC=NC3=C2SC=C3",
"CCCNCC1=C(C=C(... | [
0.09882405400276184,
0.08715613931417465,
0.08310683071613312,
0.07147097587585449,
0.0707429051399231,
0.06979198008775711,
0.06946424394845963,
0.06768600642681122,
0.06478282809257507,
0.06477323174476624,
0.06443294137716293,
0.06412051618099213,
0.06403122842311859,
0.0639962404966354... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,789 | test | Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1 | [M+H]+ | null | null | 327.02736 | 20 | null | null | 507 | 775 | -0.019083 | CC(C)(C)C1=C(C(=S)N=C(N1)C2=NC=CN2C)Br | 0.05972 | [
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=NC=CN2C)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CN(N=C2)C)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=CN=CN2C)Br",
"CC(C)(C)C1=C(C(=S)N=C(N1)C2=NN(C=C2)C)Br",
"CC(C)CC1=C(C(=S)N=C(N1)C2=NC=CN2C)Br",
"CC(C)CC1=C(C(=S)N=C(N1)C2=CN=CN2C)Br",
"CN1CCC(CC1)N2C3=C(C=C(C=N3)Br)NC2=S",
"CC(C)CC1=C... | [
0.05972001701593399,
0.053205203264951706,
0.05307988449931145,
0.05290061607956886,
0.047106608748435974,
0.043460529297590256,
0.04293280839920044,
0.04060346633195877,
0.03917941451072693,
0.038978736847639084,
0.038196854293346405,
0.03756430000066757,
0.036051832139492035,
0.035937890... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,790 | test | CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 | [M+H]+ | null | null | 328.08387 | 20 | null | null | 3 | 12 | 0.1066 | CN1CCN(CC1)C2=NC3=NC(=C(C=C3N=C2NN)Cl)Cl | 0.127991 | [
"CN1CCN(CC1)C2=NC3=NC(=C(C=C3N=C2NN)Cl)Cl",
"CNC1CN(C1)C2=NC(=NC(=C2)C3=C(N(N=C3Cl)C)Cl)N",
"CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1",
"CC1=C(C2=CC=CC=C2N1)C=NNC3=NN=CN3N.Cl.Cl",
"CNC1CCN(C1)C2=NC(=NC(=C2)C3=NNC(=C3Cl)Cl)N",
"C1CNC(=NC1)C2=C(C=C(C=C2Cl)C3(NNC(=N3)N)N)Cl",
"CCN(CC)C1=CC(=NC(=N1)NC2=CC(=NC(... | [
0.12799130380153656,
0.10943245887756348,
0.106599822640419,
0.09965016692876816,
0.09846749156713486,
0.08347548544406891,
0.06415390968322754,
0.058411337435245514,
0.05680912360548973,
0.048331644386053085,
0.044072240591049194,
0.02758553810417652
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,791 | test | CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 | [M+H]+ | null | null | 328.08387 | 20 | null | null | 5 | 12 | 0.098732 | CN1CCN(CC1)C2=NC3=NC(=C(C=C3N=C2NN)Cl)Cl | 0.135856 | [
"CN1CCN(CC1)C2=NC3=NC(=C(C=C3N=C2NN)Cl)Cl",
"CNC1CN(C1)C2=NC(=NC(=C2)C3=C(N(N=C3Cl)C)Cl)N",
"CC1=C(C2=CC=CC=C2N1)C=NNC3=NN=CN3N.Cl.Cl",
"CNC1CCN(C1)C2=NC(=NC(=C2)C3=NNC(=C3Cl)Cl)N",
"CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1",
"C1CNC(=NC1)C2=C(C=C(C=C2Cl)C3(NNC(=N3)N)N)Cl",
"CC1=NN=C(N1N)NN=CC2C=NC3=CC=CC=C... | [
0.13585568964481354,
0.12045096606016159,
0.11059299111366272,
0.10652124881744385,
0.09873231500387192,
0.09751003235578537,
0.0734441950917244,
0.07055892795324326,
0.0646892637014389,
0.051054470241069794,
0.03991658240556717,
0.008373450487852097
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,792 | test | CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 | [M+H]+ | null | null | 328.08387 | 60 | null | null | 6 | 12 | 0.066865 | CNC1CCN(C1)C2=NC(=NC(=C2)C3=NNC(=C3Cl)Cl)N | 0.08986 | [
"CNC1CCN(C1)C2=NC(=NC(=C2)C3=NNC(=C3Cl)Cl)N",
"C1=CC(=CC=C1C=NNC2=NNN=N2)N(CCCl)CCCl",
"CNC1CN(C1)C2=NC(=NC(=C2)C3=C(N(N=C3Cl)C)Cl)N",
"CN1CCN(CC1)C2=NC3=NC(=C(C=C3N=C2NN)Cl)Cl",
"CC(C)NC1=NC(=NC(=N1)NC2=CC(=CC(=C2)Cl)Cl)NN",
"CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1",
"C1CNC(=NC1)C2=C(C=C(C=C2Cl)C3(NNC(=N... | [
0.0898595005273819,
0.08201637119054794,
0.08001893758773804,
0.07452519237995148,
0.07363899052143097,
0.06686468422412872,
0.06652216613292694,
0.0639718621969223,
0.06276903301477432,
0.06272155046463013,
0.05162367224693298,
0.04328576847910881
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,793 | test | CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 | [M+H]+ | null | null | 328.08387 | 20 | null | null | 1 | 12 | 0.063622 | CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 | 0.063622 | [
"CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1",
"CN1CCN(CC1)C2=NC3=NC(=C(C=C3N=C2NN)Cl)Cl",
"CC1=C(C2=CC=CC=C2N1)C=NNC3=NN=CN3N.Cl.Cl",
"CNC1CN(C1)C2=NC(=NC(=C2)C3=C(N(N=C3Cl)C)Cl)N",
"C1CNC(=NC1)C2=C(C=C(C=C2Cl)C3(NNC(=N3)N)N)Cl",
"CNC1CCN(C1)C2=NC(=NC(=C2)C3=NNC(=C3Cl)Cl)N",
"CC(C)NC1=NC(=NC(=N1)NC2=CC(=CC(=... | [
0.0636221170425415,
0.011611451394855976,
-0.007007087115198374,
-0.007774241268634796,
-0.01625404879450798,
-0.017500434070825577,
-0.029414664953947067,
-0.030940644443035126,
-0.03180234506726265,
-0.037650927901268005,
-0.040398333221673965,
-0.07659005373716354
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,794 | test | CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 | [M+H]+ | null | null | 328.08387 | 45 | null | null | 2 | 12 | 0.106504 | CN1CCN(CC1)C2=NC3=NC(=C(C=C3N=C2NN)Cl)Cl | 0.110286 | [
"CN1CCN(CC1)C2=NC3=NC(=C(C=C3N=C2NN)Cl)Cl",
"CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1",
"CNC1CN(C1)C2=NC(=NC(=C2)C3=C(N(N=C3Cl)C)Cl)N",
"CNC1CCN(C1)C2=NC(=NC(=C2)C3=NNC(=C3Cl)Cl)N",
"CC1=C(C2=CC=CC=C2N1)C=NNC3=NN=CN3N.Cl.Cl",
"C1CNC(=NC1)C2=C(C=C(C=C2Cl)C3(NNC(=N3)N)N)Cl",
"CCN(CC)C1=CC(=NC(=N1)NC2=CC(=NC(... | [
0.11028583347797394,
0.10650411248207092,
0.10327120125293732,
0.09812142699956894,
0.0944206565618515,
0.0782829001545906,
0.0660744309425354,
0.06548696011304855,
0.0633821040391922,
0.062098801136016846,
0.05039728060364723,
0.03100385144352913
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,795 | test | CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 | [M+H]+ | null | null | 328.08387 | 60 | null | null | 6 | 12 | 0.066792 | CNC1CCN(C1)C2=NC(=NC(=C2)C3=NNC(=C3Cl)Cl)N | 0.089988 | [
"CNC1CCN(C1)C2=NC(=NC(=C2)C3=NNC(=C3Cl)Cl)N",
"C1=CC(=CC=C1C=NNC2=NNN=N2)N(CCCl)CCCl",
"CNC1CN(C1)C2=NC(=NC(=C2)C3=C(N(N=C3Cl)C)Cl)N",
"CN1CCN(CC1)C2=NC3=NC(=C(C=C3N=C2NN)Cl)Cl",
"CC(C)NC1=NC(=NC(=N1)NC2=CC(=CC(=C2)Cl)Cl)NN",
"CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1",
"C1CNC(=NC1)C2=C(C=C(C=C2Cl)C3(NNC(=N... | [
0.08998797088861465,
0.08211817592382431,
0.08014662563800812,
0.07455707341432571,
0.07374891638755798,
0.06679166108369827,
0.06666287779808044,
0.06412128359079361,
0.06285645812749863,
0.06283619999885559,
0.051764000207185745,
0.043421946465969086
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,796 | test | CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 | [M+H]+ | null | null | 328.08387 | 20 | null | null | 1 | 12 | 0.063635 | CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 | 0.063635 | [
"CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1",
"CN1CCN(CC1)C2=NC3=NC(=C(C=C3N=C2NN)Cl)Cl",
"CC1=C(C2=CC=CC=C2N1)C=NNC3=NN=CN3N.Cl.Cl",
"CNC1CN(C1)C2=NC(=NC(=C2)C3=C(N(N=C3Cl)C)Cl)N",
"C1CNC(=NC1)C2=C(C=C(C=C2Cl)C3(NNC(=N3)N)N)Cl",
"CNC1CCN(C1)C2=NC(=NC(=C2)C3=NNC(=C3Cl)Cl)N",
"CC(C)NC1=NC(=NC(=N1)NC2=CC(=CC(=... | [
0.06363508105278015,
0.011541808024048805,
-0.006967891938984394,
-0.007913138717412949,
-0.01646103337407112,
-0.017599135637283325,
-0.029478712007403374,
-0.03117813542485237,
-0.032021258026361465,
-0.03780023753643036,
-0.04065704718232155,
-0.0766955092549324
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,797 | test | CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 | [M+H]+ | null | null | 328.08387 | 45 | null | null | 2 | 12 | 0.106494 | CN1CCN(CC1)C2=NC3=NC(=C(C=C3N=C2NN)Cl)Cl | 0.110305 | [
"CN1CCN(CC1)C2=NC3=NC(=C(C=C3N=C2NN)Cl)Cl",
"CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1",
"CNC1CN(C1)C2=NC(=NC(=C2)C3=C(N(N=C3Cl)C)Cl)N",
"CNC1CCN(C1)C2=NC(=NC(=C2)C3=NNC(=C3Cl)Cl)N",
"CC1=C(C2=CC=CC=C2N1)C=NNC3=NN=CN3N.Cl.Cl",
"C1CNC(=NC1)C2=C(C=C(C=C2Cl)C3(NNC(=N3)N)N)Cl",
"CCN(CC)C1=CC(=NC(=N1)NC2=CC(=NC(... | [
0.11030452698469162,
0.1064937636256218,
0.10331583023071289,
0.09816356003284454,
0.0944475531578064,
0.07832834124565125,
0.06611386686563492,
0.06551750749349594,
0.0634244903922081,
0.06214088201522827,
0.05043885484337807,
0.03102656826376915
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,798 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M-H]- | null | null | 324.07321 | 20 | null | null | 5 | 215 | 0.077322 | C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F | 0.116675 | [
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"C1COCCC1CNC(=O)C2=CNC(=NC2C(F)(... | [
0.11667500436306,
0.10002072155475616,
0.08903896063566208,
0.08458216488361359,
0.07732218503952026,
0.07680295407772064,
0.07549257576465607,
0.07391881197690964,
0.06972643733024597,
0.06966053694486618,
0.06732673943042755,
0.06725232303142548,
0.06648050993680954,
0.06637316197156906,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,799 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M-H]- | null | null | 324.07321 | 20 | null | null | 6 | 215 | 0.072518 | C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F | 0.113326 | [
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)... | [
0.11332578957080841,
0.09616398811340332,
0.08463450521230698,
0.08222126960754395,
0.07477521896362305,
0.07251758873462677,
0.07095322012901306,
0.0705995038151741,
0.06521514803171158,
0.06503365188837051,
0.06470321118831635,
0.06463229656219482,
0.0640229880809784,
0.06379519402980804... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,800 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M-H]- | null | null | 324.07321 | 20 | null | null | 6 | 215 | 0.072564 | C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F | 0.113345 | [
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)... | [
0.11334535479545593,
0.09617853164672852,
0.08464054763317108,
0.08223889023065567,
0.0747825875878334,
0.0725637674331665,
0.07095976173877716,
0.07061148434877396,
0.06525446474552155,
0.06504487246274948,
0.06471025943756104,
0.06464239954948425,
0.0640300065279007,
0.06383635848760605,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,801 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 20 | null | null | 36 | 215 | 0.0511 | C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F | 0.102214 | [
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"CC1C(CCO1)CNC2=C(C(=O)N(N... | [
0.10221384465694427,
0.09847348928451538,
0.09579361975193024,
0.08500021696090698,
0.07809275388717651,
0.07217763364315033,
0.06967069208621979,
0.06792420148849487,
0.06703726947307587,
0.06675206124782562,
0.06670520454645157,
0.0653982162475586,
0.06497427821159363,
0.0644129440188407... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,802 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 20 | null | null | 63 | 215 | 0.033737 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.096987 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1C(CCO1)CNC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=CC=... | [
0.09698666632175446,
0.0893741250038147,
0.08753763884305954,
0.07847803831100464,
0.07316907495260239,
0.0647411197423935,
0.06403996795415878,
0.06341151893138885,
0.06326385587453842,
0.061523765325546265,
0.061293765902519226,
0.06044255197048187,
0.0601065494120121,
0.0594604052603244... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,803 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 60 | null | null | 46 | 215 | 0.041379 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.092089 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"CC1C(CCO1)CNC2=C(C(=O)N(N... | [
0.09208915382623672,
0.0913880318403244,
0.08766686916351318,
0.07787977159023285,
0.0688546821475029,
0.06266035884618759,
0.06177697330713272,
0.05984854698181152,
0.05912063270807266,
0.05873667821288109,
0.05821453407406807,
0.057745546102523804,
0.05671267956495285,
0.0564617142081260... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,804 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 15 | null | null | 75 | 215 | 0.025831 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.096467 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1C(CCO1)CNC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1CC(CCO1)NC2=C(C(=O)N(N... | [
0.09646689891815186,
0.08476167172193527,
0.08399748802185059,
0.07518977671861649,
0.07131878286600113,
0.06301673501729965,
0.062451642006635666,
0.06145687401294708,
0.06127593666315079,
0.059624478220939636,
0.05961868539452553,
0.05943285673856735,
0.05881109833717346,
0.0586179979145... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,805 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 20 | null | null | 60 | 215 | 0.035108 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.096087 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"CC1C(CCO1)CNC2=C(C(=O)N(N... | [
0.09608717262744904,
0.09164585173130035,
0.08792050182819366,
0.07797051221132278,
0.07230280339717865,
0.0648220106959343,
0.06433156877756119,
0.06273501366376877,
0.06220007315278053,
0.06171494722366333,
0.06093478202819824,
0.06006176769733429,
0.059928521513938904,
0.058485418558120... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,806 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 60 | null | null | 46 | 215 | 0.041032 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.092166 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"CC1C(CCO1)CNC2=C(C(=O)N(N... | [
0.09216642379760742,
0.09081315994262695,
0.08747641742229462,
0.07795678079128265,
0.06898252665996552,
0.06246360391378403,
0.06170516461133957,
0.06008656322956085,
0.05878967046737671,
0.058755092322826385,
0.05825769156217575,
0.057802360504865646,
0.05725444108247757,
0.0563256219029... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,807 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 15 | null | null | 75 | 215 | 0.025768 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.09644 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1C(CCO1)CNC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1CC(CCO1)NC2=C(C(=O)N(N... | [
0.09643986076116562,
0.08444184064865112,
0.08391616493463516,
0.07527118176221848,
0.07137280702590942,
0.0629579946398735,
0.06243440881371498,
0.061620838940143585,
0.06117989867925644,
0.05964023247361183,
0.059394970536231995,
0.05933966487646103,
0.05897940695285797,
0.05870129168033... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,808 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 20 | null | null | 60 | 215 | 0.03432 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.096273 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"CC1C(CCO1)CNC2=C(C(=O)N(N... | [
0.09627312421798706,
0.09102106839418411,
0.08762867003679276,
0.07785400003194809,
0.07233446091413498,
0.06456456333398819,
0.06428244709968567,
0.06278155744075775,
0.061920784413814545,
0.06178033724427223,
0.06083445996046066,
0.060016002506017685,
0.05980893224477768,
0.0583614259958... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,809 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M-H]- | null | null | 324.07321 | 20 | null | null | 15 | 215 | 0.066615 | C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F | 0.115156 | [
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"C1COCCC1CNC(=O)C2=CNC(=NC2C(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)... | [
0.11515603959560394,
0.10105285048484802,
0.09710086137056351,
0.08555226773023605,
0.07889407128095627,
0.07858102023601532,
0.07845015823841095,
0.07461127638816833,
0.07206935435533524,
0.07062992453575134,
0.06915677338838577,
0.06877413392066956,
0.06732319295406342,
0.066659674048423... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,810 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M-H]- | null | null | 324.07321 | 20 | null | null | 30 | 215 | 0.055825 | C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F | 0.110035 | [
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"C1COCCC1CNC(=O)C2=CNC(=NC... | [
0.11003483831882477,
0.09700879454612732,
0.09594579041004181,
0.08328795433044434,
0.07713024318218231,
0.0765504240989685,
0.07402399927377701,
0.07078675925731659,
0.06780043244361877,
0.06767386943101883,
0.06701631098985672,
0.0661984533071518,
0.06561876833438873,
0.06545238196849823... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,811 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M-H]- | null | null | 324.07321 | 30 | null | null | 19 | 215 | 0.063005 | C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F | 0.114939 | [
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"C1COCCC1CNC(=O)C2=CNC(=NC2C(F)(F)F)Cl",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)... | [
0.11493946611881256,
0.0978110283613205,
0.09201812744140625,
0.08276759833097458,
0.07900448888540268,
0.07697321474552155,
0.0752650797367096,
0.07042396068572998,
0.06805811077356339,
0.06779538094997406,
0.06685183197259903,
0.06641092896461487,
0.06632982194423676,
0.06554659456014633... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,812 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M-H]- | null | null | 324.07321 | 20 | null | null | 2 | 215 | 0.009188 | CCOCCCN(CC(F)(F)F)C(=O)C1=NN=C(C=C1)Cl | 0.011596 | [
"CCOCCCN(CC(F)(F)F)C(=O)C1=NN=C(C=C1)Cl",
"Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1",
"CC(CC(=O)NCCOC1=C(C=C(C=N1)C(F)(F)F)Cl)N",
"CCOCCCN(CC(F)(F)F)C(=O)C1=CN=CC(=N1)Cl",
"C1CC1C2=C(C(=NN2CCC(=O)NCCO)C(F)(F)F)Cl",
"CC(C)C1=NC=C(C(=N1)C(=O)NCCOCC(F)(F)F)Cl",
"CC(C(=O)NCCOC)NC1=C(C=C(C=N1)C(F)(F)F)Cl",
"C... | [
0.01159557607024908,
0.00918809324502945,
0.008902563713490963,
0.00819324515759945,
0.00628291629254818,
0.005534675903618336,
0.005109682679176331,
0.00503257242962718,
0.004960347432643175,
0.004910820163786411,
0.004790610633790493,
0.004550815559923649,
0.004008516203612089,
0.0038124... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,813 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M-H]- | null | null | 324.07321 | 20 | null | null | 2 | 215 | 0.009188 | CCOCCCN(CC(F)(F)F)C(=O)C1=NN=C(C=C1)Cl | 0.011596 | [
"CCOCCCN(CC(F)(F)F)C(=O)C1=NN=C(C=C1)Cl",
"Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1",
"CC(CC(=O)NCCOC1=C(C=C(C=N1)C(F)(F)F)Cl)N",
"CCOCCCN(CC(F)(F)F)C(=O)C1=CN=CC(=N1)Cl",
"C1CC1C2=C(C(=NN2CCC(=O)NCCO)C(F)(F)F)Cl",
"CC(C)C1=NC=C(C(=N1)C(=O)NCCOCC(F)(F)F)Cl",
"CC(C(=O)NCCOC)NC1=C(C=C(C=N1)C(F)(F)F)Cl",
"C... | [
0.01159557607024908,
0.00918809324502945,
0.008902563713490963,
0.00819324515759945,
0.00628291629254818,
0.005534675903618336,
0.005109682679176331,
0.00503257242962718,
0.004960347432643175,
0.004910820163786411,
0.004790610633790493,
0.004550815559923649,
0.004008516203612089,
0.0038124... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,814 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M-H]- | null | null | 324.07321 | 30 | null | null | 19 | 215 | 0.062958 | C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F | 0.114921 | [
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"C1COCCC1CNC(=O)C2=CNC(=NC2C(F)(F)F)Cl",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)... | [
0.11492051184177399,
0.09779679030179977,
0.09201440215110779,
0.08275022357702255,
0.07899833470582962,
0.07696422934532166,
0.07525963336229324,
0.07041635364294052,
0.06805218756198883,
0.06778950244188309,
0.06684962660074234,
0.06640365719795227,
0.06632283329963684,
0.065540760755538... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,815 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 20 | null | null | 59 | 215 | 0.040685 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.100615 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1C(CCO1)CNC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=CC=... | [
0.10061490535736084,
0.09452241659164429,
0.09230796992778778,
0.08276945352554321,
0.07749766856431961,
0.06946028023958206,
0.0679667517542839,
0.06764254719018936,
0.06760016828775406,
0.06573624908924103,
0.0656513124704361,
0.06473426520824432,
0.06473194062709808,
0.06382083892822266... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,816 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 20 | null | null | 75 | 215 | 0.030153 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.099187 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1C(CCO1)CNC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1CC(CCO1)NC2=C(C(=O)N(N... | [
0.09918724000453949,
0.08807893097400665,
0.08705934137105942,
0.07849204540252686,
0.07445720583200455,
0.06602160632610321,
0.06531687825918198,
0.0645451545715332,
0.06408104300498962,
0.06260698288679123,
0.06258617341518402,
0.062378548085689545,
0.0617179237306118,
0.0613518953323364... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,817 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 60 | null | null | 41 | 215 | 0.043276 | C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F | 0.093794 | [
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"CC1C(CCO1)CNC2=C(C(=O)N(N... | [
0.09379388391971588,
0.09248106181621552,
0.0889919251203537,
0.07853502780199051,
0.0694332867860794,
0.06404078751802444,
0.06265168637037277,
0.060562022030353546,
0.05998791381716728,
0.059382591396570206,
0.058907780796289444,
0.05845368281006813,
0.05745237320661545,
0.05716143175959... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,818 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 15 | null | null | 77 | 215 | 0.024697 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.098797 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1C(CCO1)CNC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1CC(CCO1)NC2=C(C(=O)N(N... | [
0.09879690408706665,
0.08605517446994781,
0.08462141454219818,
0.0756436362862587,
0.07272003591060638,
0.06493541598320007,
0.06465783715248108,
0.06253661215305328,
0.062480781227350235,
0.06238769739866257,
0.06202210485935211,
0.06121771037578583,
0.06101080775260925,
0.060240272432565... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,819 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 20 | null | null | 75 | 215 | 0.027137 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.09775 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1C(CCO1)CNC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1CC(CCO1)NC2=C(C(=O)N(N... | [
0.0977504700422287,
0.08628340065479279,
0.08512500673532486,
0.07627057284116745,
0.07270558923482895,
0.06413671374320984,
0.0635516569018364,
0.06240852177143097,
0.06231831759214401,
0.06083611398935318,
0.06080304831266403,
0.06077118217945099,
0.05994711071252823,
0.05962958931922912... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,820 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 15 | null | null | 78 | 215 | 0.024774 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.099016 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1C(CCO1)CNC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1CC(CCO1)NC2=C(C(=O)N(N... | [
0.0990159884095192,
0.0859474241733551,
0.08473387360572815,
0.07593276351690292,
0.0730074942111969,
0.06510786712169647,
0.06488840281963348,
0.06277099251747131,
0.06259825080633163,
0.06257211416959763,
0.06217037886381149,
0.06134656444191933,
0.06124007701873779,
0.06053834781050682,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,821 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 20 | null | null | 75 | 215 | 0.027075 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.097549 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1C(CCO1)CNC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1CC(CCO1)NC2=C(C(=O)N(N... | [
0.09754909574985504,
0.08484449237585068,
0.08470001071691513,
0.0765996128320694,
0.07279250770807266,
0.06371879577636719,
0.06323357671499252,
0.06285404413938522,
0.061793252825737,
0.06075042858719826,
0.060322992503643036,
0.060224749147892,
0.059801504015922546,
0.059621118009090424... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,822 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+FA]- | null | null | 370.07869 | 60 | null | null | 46 | 215 | 0.041378 | CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N | 0.092549 | [
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"CC1C(CCO1)CNC2=C(C(=O)N(N... | [
0.09254894405603409,
0.09060629457235336,
0.0877562090754509,
0.078603595495224,
0.06968721747398376,
0.06264572590589523,
0.06191927194595337,
0.06078231334686279,
0.05903248488903046,
0.058753710240125656,
0.05857010930776596,
0.058446336537599564,
0.058377183973789215,
0.056474592536687... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,823 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+H]+ | null | null | 326.08776 | 20 | null | null | 65 | 215 | 0.024446 | C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F | 0.066772 | [
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC1CN(CC(O1)C)C(=O)C2=C(C(=NN2C)C(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"CC(C(=O)NCCO)N1C(=C(C(=N1)C(F)(F)F)Cl)C2CC2",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CCC1C(CCO1)NC(=O)C2=NN(C(=C... | [
0.06677200645208359,
0.05799361318349838,
0.05671702325344086,
0.056316621601581573,
0.055292680859565735,
0.054373715072870255,
0.053409382700920105,
0.0522519126534462,
0.05159829556941986,
0.049824077636003494,
0.04904089868068695,
0.04896971210837364,
0.048622071743011475,
0.0470557250... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,824 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+H]+ | null | null | 326.08776 | 20 | null | null | 75 | 215 | 0.015911 | C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F | 0.055107 | [
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"CC1CN(CC(O1)C)C(=O)C2=C(C(=NN2C)C(F)(F)F)Cl",
"CC(C(=O)NCCO)N1C(=C(C(=N1)C(F)(F)F)Cl)C2CC2",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CCC1C(CCO1)NC(=O)C2=NN(C(=C2Cl)C(F)(F)F)C",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C... | [
0.05510672554373741,
0.05054077133536339,
0.04901019483804703,
0.048291102051734924,
0.0477561317384243,
0.04738964885473251,
0.046566616743803024,
0.045893777161836624,
0.043220292776823044,
0.04263295233249664,
0.04247654229402542,
0.04217490553855896,
0.04207749664783478,
0.042060665786... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,825 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+H]+ | null | null | 326.08776 | 60 | null | null | 61 | 215 | 0.030024 | C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F | 0.092394 | [
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CC(C1)CN2C(=O)C(=C(C=N2)Cl)NCC(C(F)(F)F)O",
"CC(C)(C)OC(=O)C1=C(N(C(=N1)Cl)C2CC2C(F)(F)F)N",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"CC1C(CCO1)(C)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl",
"CC1(C(CC1O)NC2=C(C(=O)N(N=C2)CC(F)(F)F)Cl)C",
"C1COCCC1CNC(=O)C2=CNC(=NC... | [
0.09239375591278076,
0.08532431721687317,
0.08294369280338287,
0.06736282259225845,
0.06702502071857452,
0.06672623008489609,
0.05937221646308899,
0.05917484313249588,
0.05905299261212349,
0.058929115533828735,
0.05835158750414848,
0.057912129908800125,
0.05537702888250351,
0.0544647350907... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,826 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+H]+ | null | null | 326.08776 | 30 | null | null | 75 | 215 | 0.008347 | CC1=C(C(=NN1C)C(=O)N2CCCC(C2)(C(F)(F)F)O)Cl | 0.041214 | [
"CC1=C(C(=NN1C)C(=O)N2CCCC(C2)(C(F)(F)F)O)Cl",
"C1=CC(=C(C=C1C(=NO)N)Cl)CNCCOCC(F)(F)F",
"CC1CN(CC(O1)C)C(=O)C2=C(C(=NN2C)C(F)(F)F)Cl",
"C1CC1CN2C(=O)C(=C(C=N2)Cl)NCCOCC(F)(F)F",
"C1CN(CCN1)C(CNC(=O)C2=CC=C(O2)Cl)C(F)(F)F",
"CC(C1CCCO1)NC(=O)C2=C(C(=NN2C)C(F)(F)F)Cl",
"CCC1C(CCO1)NC(=O)C2=NN(C(=C2Cl)C(F... | [
0.041213542222976685,
0.04102771729230881,
0.03814424201846123,
0.034391168504953384,
0.032713115215301514,
0.03171052038669586,
0.028010403737425804,
0.02782300114631653,
0.027293644845485687,
0.02716672793030739,
0.0266721174120903,
0.026671741157770157,
0.026259450241923332,
0.025702387... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,827 | test | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [M+H]+ | null | null | 326.08776 | 20 | null | null | 70 | 215 | 0.005849 | CC1=C(C(=NN1C)C(=O)N2CCCC(C2)(C(F)(F)F)O)Cl | 0.034352 | [
"CC1=C(C(=NN1C)C(=O)N2CCCC(C2)(C(F)(F)F)O)Cl",
"CC(C1CCCO1)NC(=O)C2=C(C(=NN2C)C(F)(F)F)Cl",
"CC1CN(CC(O1)C)C(=O)C2=C(C(=NN2C)C(F)(F)F)Cl",
"C1=CC(=C(C=C1C(=NO)N)Cl)CNCCOCC(F)(F)F",
"CCC1C(CCO1)NC(=O)C2=NN(C(=C2Cl)C(F)(F)F)C",
"C1CNCC(C1O)NC(=O)NC2=C(C(=CC(=C2)F)F)F.Cl",
"CC1CC(CN(C1)C(=O)C2=NN(C(=C2Cl)C... | [
0.03435186296701431,
0.030379697680473328,
0.030249493196606636,
0.029489487409591675,
0.028978921473026276,
0.026179920881986618,
0.02358039654791355,
0.023503107950091362,
0.022835928946733475,
0.022567398846149445,
0.022548316046595573,
0.02238745614886284,
0.02224338985979557,
0.022085... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,828 | test | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | [M+H]+ | null | null | 316.07935 | 20 | null | null | 1 | 14 | 0.143853 | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | 0.143853 | [
"Cn1nnnc1SCCCNCc1c(F)cccc1Cl",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC=C2Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)... | [
0.14385326206684113,
0.10668376833200455,
0.10591064393520355,
0.0993267074227333,
0.09859419614076614,
0.09644979238510132,
0.09596692770719528,
0.09217417240142822,
0.08370391279459,
0.08297224342823029,
0.06837999820709229,
0.035654060542583466,
0.009783513844013214,
0.00932500511407852... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,829 | test | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | [M+H]+ | null | null | 316.07935 | 20 | null | null | 1 | 14 | 0.141946 | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | 0.141946 | [
"Cn1nnnc1SCCCNCc1c(F)cccc1Cl",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC=C2Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)... | [
0.14194607734680176,
0.10288780182600021,
0.10189463198184967,
0.09623804688453674,
0.09535430371761322,
0.09351308643817902,
0.09308833628892899,
0.0893394947052002,
0.08098141849040985,
0.08036305010318756,
0.06234801188111305,
0.02836008183658123,
0.004542239475995302,
0.003929487429559... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,830 | test | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | [M+H]+ | null | null | 316.07935 | 60 | null | null | 1 | 14 | 0.153718 | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | 0.153718 | [
"Cn1nnnc1SCCCNCc1c(F)cccc1Cl",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC=C2Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)... | [
0.15371763706207275,
0.1224469318985939,
0.12190717458724976,
0.11253061145544052,
0.11247024685144424,
0.1121644377708435,
0.10908989608287811,
0.10751365125179291,
0.09818107634782791,
0.09656120836734772,
0.07994231581687927,
0.034804150462150574,
0.015293100848793983,
0.012224409729242... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,831 | test | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | [M+H]+ | null | null | 316.07935 | 30 | null | null | 1 | 14 | 0.147334 | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | 0.147334 | [
"Cn1nnnc1SCCCNCc1c(F)cccc1Cl",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC=C2... | [
0.14733371138572693,
0.1152837872505188,
0.11438219994306564,
0.10668951272964478,
0.1060267761349678,
0.10440070927143097,
0.09933608025312424,
0.09892092645168304,
0.09191559255123138,
0.09048771858215332,
0.07754655927419662,
0.030622195452451706,
0.01922268234193325,
0.0125799644738435... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,832 | test | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | [M+H]+ | null | null | 316.07935 | 20 | null | null | 1 | 14 | 0.135737 | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | 0.135737 | [
"Cn1nnnc1SCCCNCc1c(F)cccc1Cl",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC=C2Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)... | [
0.1357373148202896,
0.0876341164112091,
0.0861271396279335,
0.08363660424947739,
0.08268846571445465,
0.07966973632574081,
0.07780589908361435,
0.07520090788602829,
0.0687931552529335,
0.06873751431703568,
0.04677191376686096,
0.01027828361839056,
-0.006075828801840544,
-0.0075033484026789... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,833 | test | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | [M+H]+ | null | null | 316.07935 | 60 | null | null | 1 | 14 | 0.154891 | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | 0.154891 | [
"Cn1nnnc1SCCCNCc1c(F)cccc1Cl",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC=C2Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)... | [
0.15489114820957184,
0.12393374741077423,
0.12329599261283875,
0.11393452435731888,
0.11377156525850296,
0.11330879479646683,
0.1099613681435585,
0.10857850313186646,
0.09922444820404053,
0.09755557030439377,
0.08166153728961945,
0.03671743720769882,
0.017123430967330933,
0.013865813612937... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,834 | test | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | [M+H]+ | null | null | 316.07935 | 30 | null | null | 1 | 14 | 0.147852 | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | 0.147852 | [
"Cn1nnnc1SCCCNCc1c(F)cccc1Cl",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC=C2... | [
0.14785179495811462,
0.11613445729017258,
0.11516709625720978,
0.10748302936553955,
0.10675258934497833,
0.10503591597080231,
0.09992847591638565,
0.09938205033540726,
0.09250910580158234,
0.09104915708303452,
0.07863328605890274,
0.03188320994377136,
0.02046704851090908,
0.013701935298740... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,835 | test | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | [M+H]+ | null | null | 316.07935 | 20 | null | null | 1 | 14 | 0.136359 | Cn1nnnc1SCCCNCc1c(F)cccc1Cl | 0.136359 | [
"Cn1nnnc1SCCCNCc1c(F)cccc1Cl",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=CC(=C(C=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C(=CC=C2)F)Cl",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC=C2Cl)F",
"CCNCCN1C(=NN=N1)SCC2=C(C=CC(=C2)... | [
0.13635897636413574,
0.08846568316221237,
0.08701818436384201,
0.08439334481954575,
0.08350083976984024,
0.08038711547851562,
0.07836142182350159,
0.07587678730487823,
0.06943787634372711,
0.06941253691911697,
0.047759003937244415,
0.011107165366411209,
-0.0051241968758404255,
-0.006721967... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,836 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M-H]- | null | null | 329.04806 | 20 | null | null | 30 | 413 | 0.073332 | C1C(=O)N(C(=O)S1)CCNC=C(C#N)C(=O)NCCCCl | 0.112768 | [
"C1C(=O)N(C(=O)S1)CCNC=C(C#N)C(=O)NCCCCl",
"C1=CC(=C(C=C1C#CCN)Cl)S(=O)(=O)NCCNC(=O)N",
"CS(=O)(=O)NCCCNC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"CN(C)C(=O)NCCNS(=O)(=O)C1=CC(=C(C=C1)C#N)Cl",
"CNC1=C(C(=NC=N1)Cl)C=C(C=O)N2CCS(=O)(=O)CC2",
"CSC1=NC=C(C(=N1)C(=O)NCC(=O)N2CCOCC2)Cl",
"C1=CC2=NC(=C(N2C=C1)S(=O)(=O)NCCC... | [
0.1127680316567421,
0.10302957147359848,
0.09897491335868835,
0.09561613202095032,
0.0892472192645073,
0.08699913322925568,
0.0864170640707016,
0.08501065522432327,
0.08476199209690094,
0.0842851847410202,
0.08422902226448059,
0.0825679674744606,
0.08177118003368378,
0.08165450394153595,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,837 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M-H]- | null | null | 329.04806 | 20 | null | null | 173 | 413 | 0.063381 | C1C(=O)N(C(=O)S1)CCNC=C(C#N)C(=O)NCCCCl | 0.14171 | [
"C1C(=O)N(C(=O)S1)CCNC=C(C#N)C(=O)NCCCCl",
"CS(=O)(=O)NCCCNC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"C1=CC(=C(C=C1C#CCN)Cl)S(=O)(=O)NCCNC(=O)N",
"CN(C)C(=O)NCCNS(=O)(=O)C1=CC(=C(C=C1)C#N)Cl",
"CSC1=NC=C(C(=N1)C(=O)NCC(=O)N2CCOCC2)Cl",
"C1=CC(=C(C=C1CO)S(=O)(=O)NCCCN2C=CN=N2)Cl",
"C1=CC2=NC(=C(N2C=C1)S(=O)(=O)NCCCCC... | [
0.14171016216278076,
0.1222911849617958,
0.12196803092956543,
0.11211808770895004,
0.10913580656051636,
0.10615914314985275,
0.1057664155960083,
0.1047174483537674,
0.10455187410116196,
0.10388334095478058,
0.10291139036417007,
0.10184594243764877,
0.10023969411849976,
0.09907521307468414,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,838 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M-H]- | null | null | 329.04806 | 60 | null | null | 20 | 413 | 0.075838 | C1C(=O)N(C(=O)S1)CCNC=C(C#N)C(=O)NCCCCl | 0.1039 | [
"C1C(=O)N(C(=O)S1)CCNC=C(C#N)C(=O)NCCCCl",
"C1=CC(=C(C=C1C#CCN)Cl)S(=O)(=O)NCCNC(=O)N",
"CS(=O)(=O)NCCCNC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"CN(C)C(=O)NCCNS(=O)(=O)C1=CC(=C(C=C1)C#N)Cl",
"CNC1=C(C(=NC=N1)Cl)C=C(C=O)N2CCS(=O)(=O)CC2",
"CS(=O)(=O)NCCN1C=C(N=N1)C(C2=CC=C(C=C2)Cl)O",
"CCCNC(=O)CNS(=O)(=O)C1=C(N=C2... | [
0.10389957576990128,
0.0967671126127243,
0.09248499572277069,
0.08969555795192719,
0.08495672792196274,
0.08249684423208237,
0.08162492513656616,
0.08109481632709503,
0.0809384286403656,
0.07917967438697815,
0.07897673547267914,
0.07884744554758072,
0.07761117815971375,
0.07747983932495117... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,839 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M-H]- | null | null | 329.04806 | 15 | null | null | 362 | 413 | 0.021652 | C1C(=O)N(C(=O)S1)CCNC=C(C#N)C(=O)NCCCCl | 0.150186 | [
"C1C(=O)N(C(=O)S1)CCNC=C(C#N)C(=O)NCCCCl",
"CS(=O)(=O)NCCCNC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"C1=CC(=CC=C1OCCCCl)S(=O)(=O)NCC2=NC=NN2",
"C1=CC(=C(C=C1CO)S(=O)(=O)NCCCN2C=CN=N2)Cl",
"C1=CN(C=N1)CCCCNS(=O)(=O)C2=CNC(=O)C(=C2)Cl",
"C1=CC(=C(C=C1C#CCN)Cl)S(=O)(=O)NCCNC(=O)N",
"C1=CC(=CC=C1OCCCCS(=O)(=O)C2=NC(=NN... | [
0.15018580853939056,
0.12227977067232132,
0.12150265276432037,
0.11697333306074142,
0.11484594643115997,
0.1124739870429039,
0.11125769466161728,
0.11070901155471802,
0.11064562946557999,
0.10957729071378708,
0.1079968735575676,
0.10632714629173279,
0.10631698369979858,
0.10618671029806137... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,840 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M-H]- | null | null | 329.04806 | 20 | null | null | 361 | 413 | 0.024728 | C1C(=O)N(C(=O)S1)CCNC=C(C#N)C(=O)NCCCCl | 0.153232 | [
"C1C(=O)N(C(=O)S1)CCNC=C(C#N)C(=O)NCCCCl",
"CS(=O)(=O)NCCCNC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"C1=CC(=CC=C1OCCCCl)S(=O)(=O)NCC2=NC=NN2",
"C1=CC(=C(C=C1CO)S(=O)(=O)NCCCN2C=CN=N2)Cl",
"C1=CC(=C(C=C1C#CCN)Cl)S(=O)(=O)NCCNC(=O)N",
"C1=CN(C=N1)CCCCNS(=O)(=O)C2=CNC(=O)C(=C2)Cl",
"C1=CC(=C(C=C1S(=O)(=O)NCCCN2C=CN=N2... | [
0.15323208272457123,
0.1248214989900589,
0.12196038663387299,
0.11983469873666763,
0.11697922646999359,
0.1167861670255661,
0.11300240457057953,
0.1126125305891037,
0.11208151280879974,
0.11186299473047256,
0.11024300754070282,
0.10896561294794083,
0.1085815578699112,
0.10842239856719971,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,841 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M+H]+ | null | null | 331.06261 | 20 | null | null | 2 | 413 | 0.149694 | CC1COCCN1C2=CC(=NC3=C2N=CN3S(=O)(=O)C)Cl | 0.154586 | [
"CC1COCCN1C2=CC(=NC3=C2N=CN3S(=O)(=O)C)Cl",
"CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1",
"C1CNCCC1NC2=NC3=CC(=C(C=C3O2)S(=O)(=O)N)Cl",
"CC1COCCN1C2=NC(=NC3=C2C=CN3S(=O)(=O)C)Cl",
"CC1COCCN1C2=C3C(=CC(=N2)Cl)N(C=N3)S(=O)(=O)C",
"CS(=O)(=O)N1CCN(CC1)C2=CC(=CC3=C2ON=C3N)Cl",
"CN(C)C(=O)CN(C)S(=O)(=O)C1=C(N=C... | [
0.1545855849981308,
0.14969375729560852,
0.14648200571537018,
0.14176565408706665,
0.13807064294815063,
0.13647328317165375,
0.1349094808101654,
0.13228978216648102,
0.13222767412662506,
0.12845858931541443,
0.12579189240932465,
0.12526583671569824,
0.1245129406452179,
0.12424390763044357,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,842 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M+H]+ | null | null | 331.06261 | 20 | null | null | 1 | 413 | 0.132048 | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | 0.132048 | [
"CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1",
"CC1COCCN1C2=CC(=NC3=C2N=CN3S(=O)(=O)C)Cl",
"C1CNCCC1NC2=NC3=CC(=C(C=C3O2)S(=O)(=O)N)Cl",
"CC(C)(C)N1C(=C(C=N1)C#N)N2CC(CC2=O)S(=O)(=O)Cl",
"CN(C)C(=O)CN(C)S(=O)(=O)C1=C(N=C2N1C=CC=C2)Cl",
"CS(=O)(=O)NCCCNC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"CC1COCCN1C2=NC(=NC3=C2C=CN... | [
0.13204826414585114,
0.12191952019929886,
0.1137361228466034,
0.11184941977262497,
0.1108568012714386,
0.11060746014118195,
0.10899235308170319,
0.10897088050842285,
0.10827890038490295,
0.10787180066108704,
0.10630790144205093,
0.1061067283153534,
0.10593715310096741,
0.10444866120815277,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,843 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M+H]+ | null | null | 331.06261 | 60 | null | null | 196 | 413 | 0.089519 | CS(=O)(=O)NCCCNC1=NC(=NO1)C2=CC=C(C=C2)Cl | 0.139224 | [
"CS(=O)(=O)NCCCNC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"CSC1=NC=C(C(=N1)C(=O)NCC(=O)N2CCOCC2)Cl",
"C1=CN(C=N1)CCCCNS(=O)(=O)C2=CNC(=O)C(=C2)Cl",
"C1=CN2C(=CC=N2)C=C1NS(=O)(=O)CCNC(=O)CCCl",
"C1=CC(=CC=C1OCCN2C=C(N=N2)CCCl)S(=O)(=O)N",
"COCCN1C(=NN=C1S(=O)(=O)N)CC2=CC=CC=C2Cl",
"C1=CC2=NC(=C(N2C=C1)S(=O)(=O)NCCCCC... | [
0.13922376930713654,
0.13403847813606262,
0.13184702396392822,
0.131686270236969,
0.13092336058616638,
0.12891334295272827,
0.12787635624408722,
0.1274348944425583,
0.12731334567070007,
0.1271173506975174,
0.12662437558174133,
0.1262141615152359,
0.1260310858488083,
0.12468479573726654,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,844 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M+H]+ | null | null | 331.06261 | 30 | null | null | 1 | 413 | 0.119815 | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | 0.119815 | [
"CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1",
"CC1COCCN1C2=CC(=NC3=C2N=CN3S(=O)(=O)C)Cl",
"CC(C)(C)N1C(=C(C=N1)C#N)N2CC(CC2=O)S(=O)(=O)Cl",
"C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)N=C(N)N",
"C1CNCCC1NC2=NC3=CC(=C(C=C3O2)S(=O)(=O)N)Cl",
"CN(C)C(=O)CN(C)S(=O)(=O)C1=C(N=C2N1C=CC=C2)Cl",
"CNC1=C(C(=NC=N1)Cl)C... | [
0.1198151707649231,
0.10301398485898972,
0.09977875649929047,
0.09850156307220459,
0.09542816132307053,
0.09417947381734848,
0.09278877079486847,
0.09201683849096298,
0.08999811112880707,
0.08982183784246445,
0.08952105045318604,
0.08829896152019501,
0.08815380930900574,
0.0865611508488655... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,845 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M+H]+ | null | null | 331.06261 | 20 | null | null | 1 | 413 | 0.129691 | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | 0.129691 | [
"CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1",
"CC(C)(C)N1C(=C(C=N1)C#N)N2CC(CC2=O)S(=O)(=O)Cl",
"CC1COCCN1C2=CC(=NC3=C2N=CN3S(=O)(=O)C)Cl",
"C1CNCCC1NC2=NC3=CC(=C(C=C3O2)S(=O)(=O)N)Cl",
"C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)N=C(N)N",
"CS(=O)(=O)N1CCN(CC1)C2=CC(=CC3=C2ON=C3N)Cl",
"CN(C)C(=O)CN(C)S(=O)(=O... | [
0.12969134747982025,
0.09279368072748184,
0.09132911264896393,
0.08659254014492035,
0.08595388382673264,
0.08429362624883652,
0.08197597414255142,
0.07960934937000275,
0.0785595178604126,
0.07820796966552734,
0.0775868147611618,
0.07632718980312347,
0.07081419974565506,
0.06908760219812393... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,846 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M+H]+ | null | null | 331.06261 | 60 | null | null | 196 | 413 | 0.089516 | CS(=O)(=O)NCCCNC1=NC(=NO1)C2=CC=C(C=C2)Cl | 0.139227 | [
"CS(=O)(=O)NCCCNC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"CSC1=NC=C(C(=N1)C(=O)NCC(=O)N2CCOCC2)Cl",
"C1=CN(C=N1)CCCCNS(=O)(=O)C2=CNC(=O)C(=C2)Cl",
"C1=CN2C(=CC=N2)C=C1NS(=O)(=O)CCNC(=O)CCCl",
"C1=CC(=CC=C1OCCN2C=C(N=N2)CCCl)S(=O)(=O)N",
"COCCN1C(=NN=C1S(=O)(=O)N)CC2=CC=CC=C2Cl",
"C1=CC2=NC(=C(N2C=C1)S(=O)(=O)NCCCCC... | [
0.13922710716724396,
0.13404501974582672,
0.13185594975948334,
0.1316983848810196,
0.13093039393424988,
0.12891879677772522,
0.12788014113903046,
0.12742933630943298,
0.12731564044952393,
0.12712568044662476,
0.12662909924983978,
0.12622575461864471,
0.1260351538658142,
0.12469343096017838... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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