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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
503,647 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,593 | 5,353 | 0.071149 | CNc1cc2ccccc2nc1C(=O)O | 0.154189 | [
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1nc2ccccc2nc1CC(=O)O",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"Cc1nc2ncccc2cc1CC(=O)O",
"Cc1ccc... | [
0.15418890118598938,
0.15377923846244812,
0.15298885107040405,
0.15227243304252625,
0.15219329297542572,
0.15109123289585114,
0.1508081704378128,
0.150109201669693,
0.15001952648162842,
0.14988234639167786,
0.14918552339076996,
0.1490902155637741,
0.14894559979438782,
0.14894291758537292,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,648 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 865 | 5,353 | 0.071535 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.125467 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"O=c1[nH]c(C2(c3ccccc3)CC2)no1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"COc1cc(OC)c2cnc3ccc1n32",
"NC(=O)Nc1ccc2ccccc2c1O"... | [
0.12546677887439728,
0.11945189535617828,
0.1162431612610817,
0.11476276069879532,
0.11129007488489151,
0.11018890142440796,
0.10989426076412201,
0.10973303020000458,
0.10908292233943939,
0.10862600803375244,
0.10699924826622009,
0.10693901032209396,
0.10535241663455963,
0.1052342057228088... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,649 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,569 | 5,353 | 0.055927 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.129056 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"COc1ccc2c(c1)-c1[nH]ncc1CO2",
"Cc1cc... | [
0.12905624508857727,
0.12493759393692017,
0.11909014731645584,
0.11866115033626556,
0.11836905777454376,
0.1180705726146698,
0.11782480031251907,
0.11756879836320877,
0.11542443931102753,
0.11453371495008469,
0.1134834885597229,
0.11316482722759247,
0.11280658096075058,
0.11250889301300049... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,650 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,596 | 5,353 | 0.071165 | CNc1cc2ccccc2nc1C(=O)O | 0.154213 | [
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1nc2ccccc2nc1CC(=O)O",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"Cc1nc2ncccc2cc1CC(=O)O",
"Cc1ccc... | [
0.15421250462532043,
0.15380749106407166,
0.1530172973871231,
0.15229758620262146,
0.15222492814064026,
0.1511174738407135,
0.15083281695842743,
0.1501360535621643,
0.15005438029766083,
0.14991042017936707,
0.14920422434806824,
0.14911991357803345,
0.14897380769252777,
0.14896488189697266,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,651 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 985 | 5,353 | 0.070577 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.12505 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"O=c1[nH]c(C2(c3ccccc3)CC2)no1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"NC(=O)Nc1ccc2c(O)cccc2c1... | [
0.12504982948303223,
0.11853988468647003,
0.11667896062135696,
0.11494413018226624,
0.11296097189188004,
0.11237454414367676,
0.11038285493850708,
0.10978756099939346,
0.10882581770420074,
0.10832995176315308,
0.10822948813438416,
0.10794335603713989,
0.10721287131309509,
0.106573209166526... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,652 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,570 | 5,353 | 0.055918 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.129039 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"COc1ccc2c(c1)-c1[nH]ncc1CO2",
"Cc1cc... | [
0.1290387660264969,
0.12491902709007263,
0.11907181143760681,
0.11864277720451355,
0.1183527261018753,
0.1180509477853775,
0.11781151592731476,
0.11755632609128952,
0.11541122198104858,
0.11451631784439087,
0.11346559226512909,
0.11313794553279877,
0.11279567331075668,
0.11249057948589325,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,653 | test | Cc1ccccc1-n1cc(C(=O)O)cn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,571 | 5,352 | 0.097353 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.151687 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"C1=NC2=C(C1)C1=C(N=CC1)C21OCCO1",
... | [
0.1516868770122528,
0.14655464887619019,
0.144557386636734,
0.1430797278881073,
0.1427987515926361,
0.14240649342536926,
0.1420830935239792,
0.14076824486255646,
0.14044083654880524,
0.13935065269470215,
0.13909819722175598,
0.13906726241111755,
0.13880561292171478,
0.13851158320903778,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,654 | test | Cc1ccccc1-n1cc(C(=O)O)cn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,694 | 5,352 | 0.09199 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.147315 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"CC(=O)Nn1ccc2ccccc2c1=O",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"O=Cc1ccc2nc3n(c2c1)CCOC3",
"C1=NC... | [
0.14731477200984955,
0.1440984308719635,
0.14057336747646332,
0.13929949700832367,
0.1388426572084427,
0.13780416548252106,
0.137079119682312,
0.13685297966003418,
0.1365983635187149,
0.13640013337135315,
0.13596996665000916,
0.13585230708122253,
0.13543613255023956,
0.13491782546043396,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,655 | test | Cc1ccccc1-n1cc(C(=O)O)cn1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 810 | 5,352 | 0.129508 | COc1ccc(C(=O)n2cccn2)cc1 | 0.173211 | [
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"C=CC(=O)OCc... | [
0.1732107400894165,
0.17267155647277832,
0.17249247431755066,
0.17176079750061035,
0.17057377099990845,
0.1700412631034851,
0.16853274405002594,
0.16846594214439392,
0.16813136637210846,
0.16786178946495056,
0.1673622578382492,
0.16666346788406372,
0.16648033261299133,
0.16539359092712402,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,656 | test | Cc1ccccc1-n1cc(C(=O)O)cn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,425 | 5,352 | 0.048607 | c1ccc(C2CNc3cocc3O2)nc1 | 0.133261 | [
"c1ccc(C2CNc3cocc3O2)nc1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"CC(=O)On1cnc(-c2ccccc2)c1",
"COc1ccc2c(c1)OCn1ccnc1-2",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"OCc1cn2c(n1)COc1ccccc1-2",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"c1cncc(C2CNc3cocc3O2)c1",
"C1=CC2OC3(Cc4cn[nH]c4C3)OC2=C1",
"O... | [
0.1332608461380005,
0.13023978471755981,
0.13001671433448792,
0.1284603774547577,
0.1264788955450058,
0.12636731564998627,
0.12593038380146027,
0.1244693249464035,
0.12322108447551727,
0.12235607206821442,
0.12193894386291504,
0.12178951501846313,
0.1215880811214447,
0.1209569200873375,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,657 | test | Cc1ccccc1-n1cc(C(=O)O)cn1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 1,179 | 5,352 | 0.097248 | CNc1cc2ccccc2nc1C(=O)O | 0.145176 | [
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CN(c1ccc... | [
0.14517590403556824,
0.14454242587089539,
0.14218877255916595,
0.14176177978515625,
0.14088383316993713,
0.14064840972423553,
0.1403392106294632,
0.1398642510175705,
0.1387684941291809,
0.13838979601860046,
0.13777530193328857,
0.1370711326599121,
0.13706138730049133,
0.1369728296995163,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,658 | test | Cc1ccccc1-n1cc(C(=O)O)cn1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 814 | 5,352 | 0.129743 | COc1ccc(C(=O)n2cccn2)cc1 | 0.173382 | [
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"C=CC(=O)OCc... | [
0.17338229715824127,
0.17278583347797394,
0.1727704256772995,
0.17186829447746277,
0.17079265415668488,
0.17017588019371033,
0.16887181997299194,
0.16865189373493195,
0.1683889478445053,
0.16805116832256317,
0.16760389506816864,
0.16686147451400757,
0.1667451560497284,
0.16555723547935486,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,659 | test | Cc1ccccc1-n1cc(C(=O)O)cn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,435 | 5,352 | 0.048709 | c1ccc(C2CNc3cocc3O2)nc1 | 0.133302 | [
"c1ccc(C2CNc3cocc3O2)nc1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"CC(=O)On1cnc(-c2ccccc2)c1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"COc1ccc2c(c1)OCn1ccnc1-2",
"OCc1cn2c(n1)COc1ccccc1-2",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"c1cncc(C2CNc3cocc3O2)c1",
"C1=CC2OC3(Cc4cn[nH]c4C3)OC2=C1",
"O... | [
0.13330204784870148,
0.13037535548210144,
0.13017861545085907,
0.12839460372924805,
0.12642857432365417,
0.12629033625125885,
0.1258765310049057,
0.1244397759437561,
0.12319394946098328,
0.1223742738366127,
0.1220107153058052,
0.12199410796165466,
0.12168711423873901,
0.12092215567827225,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,660 | test | Cc1ccccc1-n1cc(C(=O)O)cn1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 1,184 | 5,352 | 0.097112 | CNc1cc2ccccc2nc1C(=O)O | 0.14514 | [
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CN(c1ccc... | [
0.14514026045799255,
0.14433954656124115,
0.1420290470123291,
0.14166602492332458,
0.14085495471954346,
0.14052650332450867,
0.14022669196128845,
0.13984429836273193,
0.13863477110862732,
0.13824015855789185,
0.1375456303358078,
0.13692840933799744,
0.13689085841178894,
0.13682523369789124... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,661 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 1,848 | 5,353 | 0.097695 | Oc1occc1C=NCc1ccccn1 | 0.147969 | [
"Oc1occc1C=NCc1ccccn1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"NC(=O)Cc1ccc2ccccn2c1=O",
"Cn1ccnc1C(=O)C=Cc1ccco1",
"Cc1nc2ccccn2c1C=CC(=O)O",
"N#Cc1ccccc1NC1CCOC1=O",
"COc1ccccc1C(=O)n1ccnc1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
... | [
0.14796903729438782,
0.1443651020526886,
0.14389753341674805,
0.14364729821681976,
0.1430581510066986,
0.14278973639011383,
0.14191746711730957,
0.1418224573135376,
0.14143329858779907,
0.14067114889621735,
0.14066512882709503,
0.14056679606437683,
0.14051750302314758,
0.1403544545173645,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,662 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 1,604 | 5,353 | 0.104399 | COc1cccc(C(=O)n2cccn2)c1 | 0.156415 | [
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"C=CC(=O)OCc1cccc2[nH]cnc12",
"COc1ccc(C(=O)n2ccnc2)cc1",
"NC(=O)Cc1ccc2ccccn2c1=O",
"Cc1nc2ccccn2c1C=CC(=O)O",
"COc1ccccc1C(=O)n1ccnc1",
"COC(=O)Cc1cc2ccccc2nn1",
"Oc1occc1C=NCc1ccccn1"... | [
0.15641513466835022,
0.15608158707618713,
0.15550497174263,
0.15365925431251526,
0.15201227366924286,
0.150567889213562,
0.15037816762924194,
0.15016214549541473,
0.1491689682006836,
0.14866051077842712,
0.14853869378566742,
0.14758822321891785,
0.14643487334251404,
0.14573243260383606,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,663 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 1,767 | 5,353 | 0.123835 | COc1ccccc1C(=O)n1cccn1 | 0.181143 | [
"COc1ccccc1C(=O)n1cccn1",
"Oc1occc1C=NCc1ccccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccccc1C(=O)n1ccnc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"Cn1ccnc1C(=O)C=Cc1ccco1",
"Cn1nccc1C(=O)C=Cc1ccco1",
"CNc1cc2ccccc2nc1C(=O)O",
... | [
0.1811426877975464,
0.18045826256275177,
0.17976699769496918,
0.17858761548995972,
0.17822065949440002,
0.17807534337043762,
0.17783674597740173,
0.17773538827896118,
0.1741056889295578,
0.17394986748695374,
0.17317652702331543,
0.1717270016670227,
0.1714474856853485,
0.17127208411693573,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,664 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 1,799 | 5,353 | 0.06543 | Cc1ccc(NC=C(C#N)C(=O)O)cc1 | 0.136741 | [
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"CNOC(=O)c1ccc2ncccc2c1",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"CCOC=C(C#N)C(=O)c1ccccn1",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"N#Cc1cccc(NCC=CC(=O)O)c1",
"COc1cccc(NC=C(C#N)C=O)c1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"C#CC(... | [
0.13674116134643555,
0.13437150418758392,
0.1308852881193161,
0.1307191103696823,
0.1306854486465454,
0.12972351908683777,
0.1293751746416092,
0.12889662384986877,
0.1281418800354004,
0.1271226555109024,
0.12700894474983215,
0.1260826140642166,
0.12532660365104675,
0.12495936453342438,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,665 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M+H-H2O]+ | null | null | 185.07094 | 45 | null | null | 1,174 | 5,353 | 0.115644 | Cc1ccc(C(=O)n2[nH]ccc2=O)cc1 | 0.160596 | [
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1cccc(C(=O)n2cccn2)c1",
"Cc1nc2ccccn2c1C=CC(=O)O",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1nc2ccccc2nc1CC(=O)O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"CC(=O)c1nc2c... | [
0.16059593856334686,
0.15904775261878967,
0.1590310037136078,
0.15827223658561707,
0.15820935368537903,
0.1565656065940857,
0.1559983491897583,
0.15563252568244934,
0.1555413007736206,
0.15533125400543213,
0.15488043427467346,
0.15468761324882507,
0.15463697910308838,
0.15463338792324066,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,666 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,105 | 5,353 | 0.093994 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.153843 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CC(=O)Nn1c2cccccc-2cc1=O",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"COc1cc... | [
0.1538430154323578,
0.1471230387687683,
0.14590533077716827,
0.14556312561035156,
0.1437646895647049,
0.14316928386688232,
0.14307214319705963,
0.1420333981513977,
0.1419491022825241,
0.14154796302318573,
0.1415121704339981,
0.14097058773040771,
0.14087535440921783,
0.1406884491443634,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,667 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,809 | 5,353 | 0.094953 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.148269 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"CC(=O)Nn1ccc2ccccc2c1=O",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"CC(... | [
0.1482691466808319,
0.14600136876106262,
0.14293187856674194,
0.14286546409130096,
0.14095360040664673,
0.13930058479309082,
0.1387321949005127,
0.13841715455055237,
0.13824354112148285,
0.13699230551719666,
0.13674436509609222,
0.13674113154411316,
0.1365923285484314,
0.13654902577400208,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,668 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,846 | 5,353 | 0.09725 | CNc1cc2ccccc2nc1C(=O)O | 0.158725 | [
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1ccccc1C(=O)n1cccn1",
"COc1c... | [
0.15872547030448914,
0.15614664554595947,
0.1559637039899826,
0.15414206683635712,
0.15412244200706482,
0.15389160811901093,
0.1526714414358139,
0.15255653858184814,
0.15220074355602264,
0.15219134092330933,
0.15199360251426697,
0.15093408524990082,
0.1502537727355957,
0.15015895664691925,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,669 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,674 | 5,353 | 0.078042 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.137196 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NN(C(=O)O)c1ccc2... | [
0.13719558715820312,
0.13480591773986816,
0.13297045230865479,
0.13185888528823853,
0.13093416392803192,
0.13035988807678223,
0.12874513864517212,
0.12691257894039154,
0.1266336888074875,
0.12523165345191956,
0.12465663999319077,
0.12460582703351974,
0.12393321096897125,
0.1236497759819030... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,670 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,845 | 5,353 | 0.097246 | CNc1cc2ccccc2nc1C(=O)O | 0.158819 | [
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1c... | [
0.158818781375885,
0.15625905990600586,
0.15595528483390808,
0.154264897108078,
0.15405939519405365,
0.15401001274585724,
0.15266253054141998,
0.15265583992004395,
0.15245604515075684,
0.15235117077827454,
0.15216928720474243,
0.15089051425457,
0.15027868747711182,
0.15008574724197388,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,671 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,664 | 5,353 | 0.078635 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.142149 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=C(O)CCc1ccc2nccnc2c1",
"Nc1cccc(C(=O)Nc2cc... | [
0.14214906096458435,
0.1420753002166748,
0.1393006145954132,
0.13638046383857727,
0.13508006930351257,
0.1339065432548523,
0.13274931907653809,
0.13125008344650269,
0.13109290599822998,
0.13051871955394745,
0.12653905153274536,
0.12614837288856506,
0.12602458894252777,
0.12587103247642517,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,672 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,464 | 5,352 | 0.074102 | Cc1ccc2nc3n(c(=O)c2c1)OCC3 | 0.150425 | [
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1nc2ncccc2cc1CC(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1nc2ccccc2nc1CC(=O)O",
"Cc1ccc2cnc(=O)n(C)c(=O)c2c1",
"Cc1nc2ccccn2c1C=CC(=O)O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1ccc2nc3... | [
0.1504252851009369,
0.14895595610141754,
0.1478273868560791,
0.1477447748184204,
0.14767107367515564,
0.14640411734580994,
0.146230548620224,
0.14540700614452362,
0.14512254297733307,
0.14501643180847168,
0.14486968517303467,
0.14401397109031677,
0.14391757547855377,
0.14321103692054749,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,673 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,418 | 5,352 | 0.056894 | Cc1ccc2nc3n(c(=O)c2c1)OCC3 | 0.131026 | [
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(C(=O)O)c1ncc2ccccc2n1",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"Cc1ccc(C... | [
0.13102617859840393,
0.1292026937007904,
0.12918078899383545,
0.12577089667320251,
0.1255485564470291,
0.12540501356124878,
0.12487555295228958,
0.12448389083147049,
0.12341642379760742,
0.12266479432582855,
0.12225513160228729,
0.12187223881483078,
0.12174829095602036,
0.12143304944038391... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,674 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,955 | 5,352 | 0.080935 | C=CC(=O)NCc1nc2ccccc2o1 | 0.173433 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1cccc(C(=O)n2cccn2)c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"Cc1ccc(C(=... | [
0.17343270778656006,
0.16864559054374695,
0.16786299645900726,
0.16668953001499176,
0.16649650037288666,
0.1661965548992157,
0.16598281264305115,
0.16565752029418945,
0.16525045037269592,
0.16472239792346954,
0.16322782635688782,
0.16273075342178345,
0.16210941970348358,
0.1619745790958404... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,675 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 4,112 | 5,352 | 0.025796 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.105127 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"C=Cc1nc2ccc(C(=O)OC)cc2[nH]1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"CC(C(=O)O)c1cnc2ccccc2n1",
"C... | [
0.10512737929821014,
0.10431159287691116,
0.10392571985721588,
0.10094563663005829,
0.09991087764501572,
0.0996713787317276,
0.09851081669330597,
0.09793020039796829,
0.09775927662849426,
0.09754139930009842,
0.09689851105213165,
0.09675036370754242,
0.09671425819396973,
0.0965468809008598... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,676 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,292 | 5,352 | 0.045154 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.11564 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"O=C1CCN(c2nc3ccccc3o2)C1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"O=CC1(c2ccc3nc[nH]c3c... | [
0.11563999205827713,
0.1137617751955986,
0.11029431223869324,
0.10885046422481537,
0.10799850523471832,
0.10718206316232681,
0.1063053086400032,
0.1060575321316719,
0.10514350980520248,
0.10420796275138855,
0.10359427332878113,
0.10348360985517502,
0.10332563519477844,
0.10320763289928436,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,677 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,969 | 5,352 | 0.080346 | C=CC(=O)NCc1nc2ccccc2o1 | 0.173197 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"Cc1ccc(C(=... | [
0.1731971800327301,
0.16806592047214508,
0.16704627871513367,
0.16580653190612793,
0.16570180654525757,
0.16542470455169678,
0.1652257740497589,
0.1650240123271942,
0.1644437462091446,
0.16405248641967773,
0.162153422832489,
0.1620924472808838,
0.16170275211334229,
0.16165481507778168,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,678 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 4,140 | 5,352 | 0.024365 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.103007 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"C=Cc1nc2ccc(C(=O)OC)cc2[nH]1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
... | [
0.10300715267658234,
0.10296162962913513,
0.10248519480228424,
0.09914807230234146,
0.09849420934915543,
0.0984659492969513,
0.09705451130867004,
0.09679344296455383,
0.09652717411518097,
0.09607505053281784,
0.0958947166800499,
0.09565076977014542,
0.09540633112192154,
0.09535300731658936... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,679 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,321 | 5,352 | 0.043692 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.114712 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"O=C1CCN(c2nc3ccccc3o2)C1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"O=c1[nH]c(C2(c3ccccc3... | [
0.11471229046583176,
0.11255250871181488,
0.10996034741401672,
0.10763794928789139,
0.10665111988782883,
0.10642595589160919,
0.10556380450725555,
0.1051088497042656,
0.10472842305898666,
0.10293671488761902,
0.10229691863059998,
0.10223133116960526,
0.10214954614639282,
0.1020177453756332... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,680 | test | Cc1c(C(=O)O)cnn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,029 | 5,352 | 0.075515 | C1=NC(c2ccccc2)N2OCOC2=C1 | 0.143684 | [
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"COC(=O)C1=CC=CN2C=CC=NC2=C1",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"C1=NC2=C(C1)C1=C(N=CC1)C21OCC... | [
0.14368434250354767,
0.14323970675468445,
0.1425539255142212,
0.1411072015762329,
0.1390189826488495,
0.137990802526474,
0.13732051849365234,
0.13700853288173676,
0.1369657963514328,
0.13579478859901428,
0.13430733978748322,
0.1338137984275818,
0.1337864100933075,
0.1336219161748886,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,681 | test | Cc1c(C(=O)O)cnn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,045 | 5,352 | 0.072588 | C1=NC(c2ccccc2)N2OCOC2=C1 | 0.141024 | [
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"COC(=O)C1=CC=CN2C=CC=NC2=C1",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"C1=NC2=C(C1)C1=C(N=CC1)C21OCC... | [
0.14102447032928467,
0.1396283656358719,
0.13908332586288452,
0.1387297511100769,
0.1366569697856903,
0.134710431098938,
0.13436365127563477,
0.1340850293636322,
0.1338948905467987,
0.1332758367061615,
0.13289780914783478,
0.13220036029815674,
0.13216465711593628,
0.13025613129138947,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,682 | test | Cc1c(C(=O)O)cnn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,496 | 5,352 | 0.102031 | Oc1occc1C=NCc1ccccn1 | 0.179272 | [
"Oc1occc1C=NCc1ccccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccccc1C(=O)n1cccn1",
"Oc1occc1C=NCc1cccnc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CN(O)C(=O)c1cc2ccccc2cn1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"Cn1nccc1C(=O)C=Cc1ccco1"... | [
0.1792723536491394,
0.17237460613250732,
0.17204120755195618,
0.17185813188552856,
0.1690620332956314,
0.16874827444553375,
0.16773390769958496,
0.1670851707458496,
0.1668398380279541,
0.16622719168663025,
0.16602741181850433,
0.1656852513551712,
0.16545388102531433,
0.16519272327423096,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,683 | test | Cc1c(C(=O)O)cnn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,487 | 5,352 | 0.038616 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.134214 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"c1ccc(C2CNc3cocc3O2)nc1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"COc1cc(OC)c2cnc3ccc1n32",
"CC(=O)On1cnc(-c2ccccc2)c1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"c1cncc(C2CNc3cocc3O2)c1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"O=c1[n... | [
0.1342136114835739,
0.1322554349899292,
0.1305219531059265,
0.12878091633319855,
0.12675568461418152,
0.12470799684524536,
0.12442983686923981,
0.12233651429414749,
0.1220068484544754,
0.12130248546600342,
0.12083235383033752,
0.12018148601055145,
0.11971280723810196,
0.1194358691573143,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,684 | test | Cc1c(C(=O)O)cnn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,016 | 5,352 | 0.079693 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.151128 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"CN(c1ccccc1)N1C(=O)C=CC1=O",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"Oc1occc1C=NCc1ccccn1",
"Cc1ccccc1NN1C(=O)C=... | [
0.15112781524658203,
0.14497986435890198,
0.14368745684623718,
0.1426585614681244,
0.14198872447013855,
0.14196562767028809,
0.14166371524333954,
0.14098675549030304,
0.14080068469047546,
0.1401342898607254,
0.14000962674617767,
0.13976837694644928,
0.139373779296875,
0.13934791088104248,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,685 | test | Cc1c(C(=O)O)cnn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,496 | 5,352 | 0.101952 | Oc1occc1C=NCc1ccccn1 | 0.179138 | [
"Oc1occc1C=NCc1ccccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccccc1C(=O)n1cccn1",
"Oc1occc1C=NCc1cccnc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CN(O)C(=O)c1cc2ccccc2cn1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"Cn1nccc1C(=O)C=Cc1ccco1"... | [
0.17913788557052612,
0.17230260372161865,
0.17193111777305603,
0.17173150181770325,
0.16893994808197021,
0.1686525046825409,
0.16761848330497742,
0.16698653995990753,
0.16673801839351654,
0.16614049673080444,
0.16590788960456848,
0.1656089723110199,
0.16534516215324402,
0.1650906354188919,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,686 | test | Cc1c(C(=O)O)cnn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,482 | 5,352 | 0.038552 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.134206 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"c1ccc(C2CNc3cocc3O2)nc1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"COc1cc(OC)c2cnc3ccc1n32",
"CC(=O)On1cnc(-c2ccccc2)c1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"c1cncc(C2CNc3cocc3O2)c1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"O=c1[n... | [
0.13420553505420685,
0.13213425874710083,
0.13055312633514404,
0.12863273918628693,
0.12666937708854675,
0.12455576658248901,
0.12429626286029816,
0.1223173514008522,
0.12185526639223099,
0.12128904461860657,
0.12088128924369812,
0.12011992931365967,
0.11961887031793594,
0.1194446012377739... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,687 | test | Cc1c(C(=O)O)cnn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,019 | 5,352 | 0.079629 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.151082 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"CN(c1ccccc1)N1C(=O)C=CC1=O",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"Oc1occc1C=NCc1ccccn1",
"Cc1ccccc1NN1C(=O)C=... | [
0.15108220279216766,
0.14493688941001892,
0.1436384618282318,
0.14260004460811615,
0.14193236827850342,
0.1419065147638321,
0.14162597060203552,
0.14093297719955444,
0.14074061810970306,
0.14008352160453796,
0.139946848154068,
0.13971441984176636,
0.13931813836097717,
0.1392935812473297,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,688 | test | Cc1c(-n2cccn2)ccc(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 356 | 5,353 | 0.118652 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.149579 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"CNc1cc2ccccc2nc1C(=O)O",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"O=CC1(c2c... | [
0.1495785117149353,
0.14623497426509857,
0.14410646259784698,
0.14400699734687805,
0.14369356632232666,
0.14346954226493835,
0.1434246003627777,
0.1429024338722229,
0.14124473929405212,
0.1411866843700409,
0.14073196053504944,
0.14039522409439087,
0.13988637924194336,
0.1398773193359375,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,689 | test | Cc1c(-n2cccn2)ccc(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 125 | 5,353 | 0.12194 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.149405 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"C1=NC2=C(C1)C1=C(N=CC1)C21OCCO1",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"CC(=O)Nn1ccc2ccccc2c1=O",
... | [
0.14940476417541504,
0.14851722121238708,
0.14243578910827637,
0.14234134554862976,
0.14229167997837067,
0.14149200916290283,
0.13995356857776642,
0.1392376720905304,
0.1386628895998001,
0.13837020099163055,
0.13826283812522888,
0.1375143826007843,
0.13728463649749756,
0.13606734573841095,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,690 | test | Cc1c(-n2cccn2)ccc(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,467 | 5,353 | 0.111806 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.167149 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccccc1C(=O)n1ccnc1",
"CC(=O)Nc1ccc2ncc(O... | [
0.16714921593666077,
0.1664605438709259,
0.16618916392326355,
0.1642833948135376,
0.16331684589385986,
0.1627042144536972,
0.16148340702056885,
0.16127067804336548,
0.1609073132276535,
0.16074171662330627,
0.16006934642791748,
0.15920937061309814,
0.15913820266723633,
0.15795791149139404,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,691 | test | Cc1c(-n2cccn2)ccc(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 778 | 5,353 | 0.087615 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.134633 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"c1ccc(C2CNc3cocc3O2)nc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"COc1cc(OC)c2cnc3ccc1n32",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
... | [
0.1346326768398285,
0.13020364940166473,
0.12808041274547577,
0.127826988697052,
0.1275310218334198,
0.12367857247591019,
0.12342777848243713,
0.12197001278400421,
0.1217857226729393,
0.1215674877166748,
0.1204402968287468,
0.12001766264438629,
0.11926089972257614,
0.11865918338298798,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,692 | test | Cc1c(-n2cccn2)ccc(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 858 | 5,353 | 0.099178 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.142271 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CC(=O)ON... | [
0.14227059483528137,
0.14189067482948303,
0.1390092670917511,
0.13864241540431976,
0.13783028721809387,
0.13713966310024261,
0.13652901351451874,
0.13602997362613678,
0.13537177443504333,
0.1352335512638092,
0.1346122771501541,
0.13448229432106018,
0.133812814950943,
0.13358862698078156,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,693 | test | Cc1c(-n2cccn2)ccc(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,471 | 5,353 | 0.111559 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.167003 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccccc1C(=O)n1ccnc1",
"CC(=O)Nc1ccc2ncc(O... | [
0.16700315475463867,
0.16634142398834229,
0.16604378819465637,
0.16416430473327637,
0.16315390169620514,
0.16258735954761505,
0.1613474190235138,
0.16117140650749207,
0.1607639491558075,
0.16058138012886047,
0.15985703468322754,
0.15911658108234406,
0.15899109840393066,
0.15776553750038147... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,694 | test | Cc1c(-n2cccn2)ccc(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 787 | 5,353 | 0.087208 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.134364 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"c1ccc(C2CNc3cocc3O2)nc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"COc1cc(OC)c2cnc3ccc1n32",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
... | [
0.13436377048492432,
0.1298922300338745,
0.12772619724273682,
0.1276327669620514,
0.12735603749752045,
0.12353819608688354,
0.12326531112194061,
0.12199073284864426,
0.12174060195684433,
0.12127109616994858,
0.1206289678812027,
0.11966786533594131,
0.11899508535861969,
0.11850231885910034,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,695 | test | Cc1c(-n2cccn2)ccc(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 877 | 5,353 | 0.099015 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.142123 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CC(=O)ON... | [
0.14212268590927124,
0.14207342267036438,
0.1391211450099945,
0.138651043176651,
0.13789749145507812,
0.13736331462860107,
0.13655999302864075,
0.13604283332824707,
0.1354093849658966,
0.13528557121753693,
0.13462987542152405,
0.13433918356895447,
0.1338479071855545,
0.1338345855474472,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,696 | test | Cn1cc(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 679 | 5,352 | 0.14327 | CC(=O)Nn1ccc2ccccc2c1=O | 0.17745 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1cc2cc[nH]c2cc1CN=C=O",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=Cc1ccc2nc[nH]c2c1)C(=O)O",
"Cc1nc2ncccc2cc1CC(=O)O",
"CN=CC(C=O)c1nc2ccccc2o1",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"COc1ccc2[nH]ccc2c1CN=C=O",
"O=C(c1cc... | [
0.17744991183280945,
0.16950258612632751,
0.16940852999687195,
0.16907665133476257,
0.16785502433776855,
0.16743330657482147,
0.1668357253074646,
0.1667480170726776,
0.16663798689842224,
0.16634881496429443,
0.16581544280052185,
0.16570663452148438,
0.16531002521514893,
0.1652420461177826,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,697 | test | Cn1cc(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 886 | 5,352 | 0.120827 | CC(=O)Nn1ccc2ccccc2c1=O | 0.157066 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"NC(=O)C(O)c1ccc2ncccc2c1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"COc1cc2cc[nH]c2cc1CN=C=O",
"c1ccc(C2CNc3cocc3O2)nc1",
"O=C(c1ccccc1)C(O)n1ccnc1",
"O=C(O)CCc1ccc2cnccc2n1",
"O=C(c1ccccc1)C(O)n1cccn1",
"Cc1[nH]c2ccccc2c1C(=O)C(N)=O",
"NC(=O)C... | [
0.1570659875869751,
0.1519896388053894,
0.14978104829788208,
0.14954933524131775,
0.14913690090179443,
0.1488315314054489,
0.14815600216388702,
0.147220179438591,
0.14669515192508698,
0.14649075269699097,
0.14634209871292114,
0.14625981450080872,
0.145687073469162,
0.14565783739089966,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,698 | test | Cn1cc(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,752 | 5,352 | 0.148663 | C=CCOC(=O)c1ccc2nc[nH]c2c1 | 0.201756 | [
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=CC(=O)NCc1nc2ccccc2o1",
"Oc1occc1C=NCc1ccccn1",
"Oc1occc1C=NCc1cccnc1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"Cc1ccc(O)c(N=Nc2ccco2)c1",
"C=C(CC(=O)O)c1ccc2nc[nH]c2c1",
"O=CCCn1ncc2ccccc2c1=O",
"O=CCCn1cn... | [
0.20175597071647644,
0.19856400787830353,
0.19713270664215088,
0.19686158001422882,
0.19575773179531097,
0.19549347460269928,
0.19368815422058105,
0.19275613129138947,
0.19264844059944153,
0.19241619110107422,
0.1922341287136078,
0.1909019649028778,
0.1906210482120514,
0.19051505625247955,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,699 | test | Cn1cc(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,451 | 5,352 | 0.071735 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.143231 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(O)CCc1ccc2nccnc2c1",
"Cc1cc2ccccc2c(C(=O... | [
0.14323055744171143,
0.141638845205307,
0.1393214762210846,
0.1371709406375885,
0.13508687913417816,
0.13365741074085236,
0.13349315524101257,
0.1318926066160202,
0.1307094693183899,
0.1303279995918274,
0.1276458203792572,
0.12746299803256989,
0.12685276567935944,
0.12651023268699646,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,700 | test | Cn1cc(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 45 | null | null | 1,292 | 5,352 | 0.114815 | C=C(C(=O)OC)c1ccc2nc[nH]c2c1 | 0.157252 | [
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=CC(=O)NCc1nc2ccccc2o1",
"C=C(CC(=O)O)c1ccc2nc[nH]c2c1",
"NC(=O)C(=O)Cn1cc2ccccc2c1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
... | [
0.1572519838809967,
0.15468518435955048,
0.15466271340847015,
0.15250036120414734,
0.15242773294448853,
0.15154337882995605,
0.151286318898201,
0.150961235165596,
0.15072472393512726,
0.14921081066131592,
0.14885732531547546,
0.14755627512931824,
0.147429421544075,
0.1469765603542328,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,701 | test | Cn1cc(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,751 | 5,352 | 0.148596 | C=CCOC(=O)c1ccc2nc[nH]c2c1 | 0.201729 | [
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=CC(=O)NCc1nc2ccccc2o1",
"Oc1occc1C=NCc1ccccn1",
"Oc1occc1C=NCc1cccnc1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"Cc1ccc(O)c(N=Nc2ccco2)c1",
"C=C(CC(=O)O)c1ccc2nc[nH]c2c1",
"O=CCCn1ncc2ccccc2c1=O",
"O=CCCn1cn... | [
0.20172914862632751,
0.1985034942626953,
0.19709306955337524,
0.19666850566864014,
0.19559180736541748,
0.1954326629638672,
0.19360557198524475,
0.1927318423986435,
0.19256889820098877,
0.19244666397571564,
0.19223934412002563,
0.19089668989181519,
0.19050398468971252,
0.19037500023841858,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,702 | test | Cn1cc(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,439 | 5,352 | 0.071772 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.143115 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(O)CCc1ccc2nccnc2c1",
"Cc1cc2ccccc2c(C(=O... | [
0.14311543107032776,
0.14160481095314026,
0.13931390643119812,
0.13706719875335693,
0.13508442044258118,
0.13366563618183136,
0.1334564983844757,
0.13193747401237488,
0.13066789507865906,
0.1303771436214447,
0.12756356596946716,
0.12734471261501312,
0.12674283981323242,
0.1264759600162506,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,703 | test | Cn1cc(-c2ccccc2)nc1C(=O)O | [M+H]+ | null | null | 203.0815 | 45 | null | null | 1,292 | 5,352 | 0.114777 | C=C(C(=O)OC)c1ccc2nc[nH]c2c1 | 0.157219 | [
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=CC(=O)NCc1nc2ccccc2o1",
"C=C(CC(=O)O)c1ccc2nc[nH]c2c1",
"NC(=O)C(=O)Cn1cc2ccccc2c1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
... | [
0.15721943974494934,
0.15467195212841034,
0.15463687479496002,
0.1524779051542282,
0.15238870680332184,
0.15151524543762207,
0.1512497067451477,
0.15092907845973969,
0.15067774057388306,
0.1491910070180893,
0.14882580935955048,
0.14751416444778442,
0.14738214015960693,
0.14693114161491394,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,704 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,223 | 5,353 | 0.038996 | COC(=O)C=C(C#N)c1ccc(N)cc1 | 0.133805 | [
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"C=C(C#N)C(=O)ONCc1ccccc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"N#Cc1cccc(OCCCO)c1C#N",
"COc1cccc(NC=C(C#N)C=O)c1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"CC=C(C#N)C(=O)Nc1cccc(O)c1",
"N#CC(... | [
0.1338052600622177,
0.1303219497203827,
0.1292569935321808,
0.1284937560558319,
0.12803912162780762,
0.12718279659748077,
0.1268180012702942,
0.12674233317375183,
0.12598979473114014,
0.12465767562389374,
0.12427204102277756,
0.12216660380363464,
0.12214396893978119,
0.12196064740419388,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,705 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,371 | 5,353 | 0.035652 | Cc1ccc(NC=C(C#N)C(=O)O)cc1 | 0.141986 | [
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"COc1cccc(NC=C(C#N)C=O)c1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"N#Cc1cccc(OCCCO)c1C#N",
"Cc1cc(C... | [
0.14198589324951172,
0.14145416021347046,
0.1406322419643402,
0.14027747511863708,
0.13965657353401184,
0.13830465078353882,
0.13615404069423676,
0.13492049276828766,
0.13446909189224243,
0.13345980644226074,
0.1326301097869873,
0.13257218897342682,
0.13231289386749268,
0.1318473070859909,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,706 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 3,862 | 5,353 | 0.069935 | COC(=O)C=C(C#N)c1ccc(N)cc1 | 0.140923 | [
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#Cc1cccc(OCCCO)c1C#N",
"C=C(C#N)C(=O)ONCc1ccccc1",
"N#Cc1ccc(CNCc2ccco2)o1",
"O=C(C(O)c1ccccc1)n1ccnc1",
"Cc1ncc(C#N)cc1C(=O)OC1CC1",
"NCc1cc(C(=O)c2ccoc2)ccn1",
"NCOC(=O)c1cnc2ccccc2c1",
"C=C(O)c1nc2ccccc2c(=O)n1C",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"NCc1cc(C(=O... | [
0.14092302322387695,
0.13862574100494385,
0.13667026162147522,
0.13584458827972412,
0.13433876633644104,
0.13289271295070648,
0.1325768232345581,
0.13241973519325256,
0.13232874870300293,
0.13169169425964355,
0.13162654638290405,
0.13092689216136932,
0.1308297961950302,
0.13082978129386902... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,707 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 30 | null | null | 4,090 | 5,353 | 0.059544 | NNC(=O)c1cc2ccccc2cc1O | 0.128878 | [
"NNC(=O)c1cc2ccccc2cc1O",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"NCOC(=O)c1cnc2ccccc2c1",
"NCC(=O)c1cc2ccccc2[nH]c1=O",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"C=CC(=O)OCc1cccc2[nH]cnc12",
"CNOC(=O)c1ccc2ncccc2c1",
"NC(=O)Cn1ccc2ccccc2c1=O",
"O=C(C(O)c1ccccc1)n1ccnc1",
"CC(=O)Nc1cc(O)cc2cccnc12",
"NNC(=O)c1... | [
0.1288783699274063,
0.12597021460533142,
0.1255538910627365,
0.12377293407917023,
0.12228014320135117,
0.12187721580266953,
0.12147100269794464,
0.12097877264022827,
0.12095890939235687,
0.12077026069164276,
0.11982977390289307,
0.11957939714193344,
0.1195204108953476,
0.11947111785411835,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,708 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,522 | 5,353 | 0.001106 | N#CNC(=O)C=C(O)Cc1ccccc1 | 0.14745 | [
"N#CNC(=O)C=C(O)Cc1ccccc1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"COc1cccc(NC=C(C#N)C=O)c1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"Cn1ccc(C=CC=C(C#N)C(=O)O)c1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"C#CC(C(=O)OC)(C(C#N)C#N)C1CC1",
"CCOC=C(C#N)C(=O)c1ccccn1",
"... | [
0.1474502682685852,
0.1452586054801941,
0.1441512256860733,
0.14197805523872375,
0.14090955257415771,
0.13721248507499695,
0.13539212942123413,
0.1342247724533081,
0.13351187109947205,
0.1333107352256775,
0.13312192261219025,
0.13290292024612427,
0.13234297931194305,
0.13230052590370178,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,709 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 45 | null | null | 3,768 | 5,353 | 0.034313 | NCC(=O)c1cc2cc(C=O)ccc2[nH]1 | 0.101957 | [
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"Cc1ccccc1-c1nocc1C(N)=O",
"COc1cc(C(N)=O)nc2ccccc12",
"NNC(=O)c1ccc2cccc(O)c2c1",
"NCC(=O)c1ccc2cccc(O)c2n1",
"Cc1ccc2oc(=N)c(C(N)=O)cc2c1",
"Cc1ccccc1-c1cc(C(N)=O)on1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"COc1c(C(N)=O)ccc2cccnc12",
"Cc1c(O)c(C(N)=O)nc2ccccc12",
"Nc1c... | [
0.10195654630661011,
0.09508862346410751,
0.09487125277519226,
0.09479280561208725,
0.09478558599948883,
0.09350771456956863,
0.09255117923021317,
0.09242764115333557,
0.0918169617652893,
0.09169984608888626,
0.09166884422302246,
0.09122879803180695,
0.09083564579486847,
0.0900945141911506... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,710 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 3,506 | 5,353 | 0.093311 | Oc1occc1C=NCc1ccccn1 | 0.173947 | [
"Oc1occc1C=NCc1ccccn1",
"Cc1ncc(C#N)cc1C(=O)OC1CC1",
"N#Cc1ccccc1NC1CCOC1=O",
"CON=C(c1ccccn1)c1ccco1",
"N#Cc1ccccc1OC1CCNC1=O",
"COc1ccccc1C(=O)n1cccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"Cn1ccnc1C(=O)C=Cc1ccco1",
"Cn1nccc1C(=O)C=Cc1ccco1",
"N#Cc1ccccc1N1CCCOC1=O",
"COc1ccccc1C(=O)n1ccnc1",
"N#CCC... | [
0.1739470511674881,
0.1645364910364151,
0.16398581862449646,
0.1636584997177124,
0.1620071530342102,
0.16154612600803375,
0.16076533496379852,
0.16063089668750763,
0.1604507565498352,
0.16020989418029785,
0.16015774011611938,
0.15998944640159607,
0.1598057746887207,
0.15946735441684723,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,711 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,579 | 5,353 | -0.002727 | N#CNC(=O)C=C(O)Cc1ccccc1 | 0.141271 | [
"N#CNC(=O)C=C(O)Cc1ccccc1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"COc1cccc(NC=C(C#N)C=O)c1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"C#CC(C(=O)OC)(C(C#N)C#N)C1CC1",
"Cn1ccc(C=CC=C(C#N)C(=O)O)c1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"CCOC=C(C#N)C(=O)c1ccccn1",
"C=CCN1C(=O)C(=C)C(C)=C(C#N)C1=O"... | [
0.14127136766910553,
0.13994935154914856,
0.1396285891532898,
0.13571353256702423,
0.13506239652633667,
0.13060975074768066,
0.13024930655956268,
0.12978290021419525,
0.12809258699417114,
0.127359539270401,
0.127158984541893,
0.1271461695432663,
0.12708896398544312,
0.12683913111686707,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,712 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,372 | 5,353 | 0.069145 | Cc1ccc2nc3n(c(=O)c2c1)OCC3 | 0.142791 | [
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"Cc1nc2ncccc2cc1CC(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"CC(=O)Nn1c2cccccc-2cc1=O",
"Cc1ccc2ncn(CC=O)c(=O)c2c1",
"CC(C)=Nc1ccc... | [
0.14279088377952576,
0.14144504070281982,
0.14022351801395416,
0.13862675428390503,
0.1370210349559784,
0.13673463463783264,
0.13604113459587097,
0.1350763887166977,
0.13499833643436432,
0.13426335155963898,
0.133612260222435,
0.13256263732910156,
0.13229112327098846,
0.13227801024913788,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,713 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,555 | 5,353 | 0.071064 | CC(=O)Nn1ccc2ccccc2c1=O | 0.142724 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=Cc1... | [
0.14272359013557434,
0.1422182321548462,
0.13621607422828674,
0.13563401997089386,
0.13544799387454987,
0.13514724373817444,
0.1341383457183838,
0.13369134068489075,
0.13365817070007324,
0.13336390256881714,
0.1320696622133255,
0.13171088695526123,
0.13166531920433044,
0.131554514169693,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,714 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,615 | 5,353 | 0.094883 | COc1ccc(C(=O)n2cccn2)cc1 | 0.166235 | [
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccccc1C(=O)n1cccn1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COC(=O)C=Cc1... | [
0.16623464226722717,
0.16617289185523987,
0.16462211310863495,
0.16442501544952393,
0.16318154335021973,
0.16168619692325592,
0.16155457496643066,
0.1614629626274109,
0.16038170456886292,
0.1601978838443756,
0.15968890488147736,
0.15920551121234894,
0.15908905863761902,
0.15845303237438202... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,715 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 3,818 | 5,353 | 0.057857 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.123989 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"C1=Cc2ccc3ncccc3c2ON1.O",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2c1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(C(=O)O)c1ccc2cnccc2c1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"CC(=O)c1nc(C)c2ccc(O)cc2n... | [
0.12398923188447952,
0.12100234627723694,
0.12097594141960144,
0.11923719197511673,
0.1188959851861,
0.11864038556814194,
0.11822432279586792,
0.11817287653684616,
0.11807792633771896,
0.11752621829509735,
0.11726921796798706,
0.11719723790884018,
0.1171596348285675,
0.11681566387414932,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,716 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,162 | 5,353 | 0.045873 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.132255 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"c1ccc(C2CNc3cocc3O2)nc1",
"COc1cc(OC)c2cnc3ccc1n32",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NNC(=O)c1occc1-c1ccccc1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=c1[nH]nc... | [
0.13225477933883667,
0.12724709510803223,
0.1255050003528595,
0.12528198957443237,
0.12387973070144653,
0.12382570654153824,
0.12234947085380554,
0.1213686466217041,
0.12003736943006516,
0.12002682685852051,
0.11883319914340973,
0.11875981092453003,
0.11866657435894012,
0.11843946576118469... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,717 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,951 | 5,353 | 0.080337 | CC(=O)Nn1ccc2ccccc2c1=O | 0.144781 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
... | [
0.14478136599063873,
0.14351090788841248,
0.14240843057632446,
0.14186064898967743,
0.14136523008346558,
0.14042797684669495,
0.14013129472732544,
0.13893865048885345,
0.13816800713539124,
0.13816209137439728,
0.13730046153068542,
0.1358635574579239,
0.1358521282672882,
0.13581937551498413... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,718 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,568 | 5,353 | 0.093523 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.165332 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"CC(=O)ON=Cc1... | [
0.16533225774765015,
0.16498257219791412,
0.16411788761615753,
0.16273388266563416,
0.16183069348335266,
0.16058185696601868,
0.160533145070076,
0.15944401919841766,
0.1591084748506546,
0.15899178385734558,
0.1581614762544632,
0.15796582400798798,
0.15790551900863647,
0.1575383096933365,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,719 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,139 | 5,353 | 0.043619 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.129187 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"COc1cc(OC)c2cnc3ccc1n32",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"c1ccc(C2CNc3cocc3O2)nc1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"NNC(=O)c1occc1-c1ccccc1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"Nc1cccc(NC(=O)... | [
0.12918658554553986,
0.12546740472316742,
0.12341725826263428,
0.12266598641872406,
0.12225264310836792,
0.12161631137132645,
0.12085159868001938,
0.12037928402423859,
0.12036466598510742,
0.12033592164516449,
0.11885956674814224,
0.11776770651340485,
0.11756113916635513,
0.116641685366630... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,720 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,944 | 5,353 | 0.078755 | CC(=O)Nn1ccc2ccccc2c1=O | 0.14285 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(C(=O)O)c1cnc2ccccc2c1",
"C... | [
0.14285026490688324,
0.1413242071866989,
0.14059576392173767,
0.1400258094072342,
0.13955798745155334,
0.13868911564350128,
0.13769978284835815,
0.13661664724349976,
0.1356920301914215,
0.13569067418575287,
0.13543902337551117,
0.1342671811580658,
0.13406474888324738,
0.13390514254570007,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,721 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,717 | 5,352 | 0.034201 | COC(=O)C=C(C#N)c1ccc(N)cc1 | 0.142154 | [
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"COc1cccc(NC=C(C#N)C=O)c1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"N#CC... | [
0.14215362071990967,
0.14131367206573486,
0.1387874186038971,
0.13868287205696106,
0.13686473667621613,
0.13500425219535828,
0.13454744219779968,
0.13415560126304626,
0.1338856816291809,
0.1338280588388443,
0.1332755982875824,
0.1328655183315277,
0.13224823772907257,
0.13183632493019104,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,722 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,762 | 5,352 | 0.025146 | N#Cc1cccc(OCCCO)c1C#N | 0.138157 | [
"N#Cc1cccc(OCCCO)c1C#N",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CCOC(OCC#N)c1ccccc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"O=C(CC(=O... | [
0.13815730810165405,
0.1352897733449936,
0.13411204516887665,
0.13393151760101318,
0.1324577033519745,
0.13224922120571136,
0.13028405606746674,
0.13027341663837433,
0.13002759218215942,
0.1297694444656372,
0.12942159175872803,
0.12835967540740967,
0.12711529433727264,
0.12696562707424164,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,723 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 4,288 | 5,352 | 0.039464 | N#Cc1cccc(OCCCO)c1C#N | 0.114469 | [
"N#Cc1cccc(OCCCO)c1C#N",
"NNC(=O)c1ccc2cccc(O)c2c1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"N#Cc1ccc(CNCc2ccco2)o1",
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"NNC(=O)c1ccc2ccccc2c1O",
"NNC(=O)c1cc2ccccc2cc1O",
"N#Cc1ccc(CNCc2ccoc2)o1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"COc1cc(C(N)=O)nc2ccccc12",
"NNC(=O)c1ccccc1-c1... | [
0.1144690066576004,
0.11152701824903488,
0.10944148898124695,
0.10915172100067139,
0.10899106413125992,
0.10805962979793549,
0.10800454020500183,
0.10757812857627869,
0.10654914379119873,
0.10653293132781982,
0.10609688609838486,
0.1056981012225151,
0.10503741353750229,
0.10499092936515808... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,724 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,892 | 5,352 | 0.011046 | N#CNC(=O)C=C(O)Cc1ccccc1 | 0.153806 | [
"N#CNC(=O)C=C(O)Cc1ccccc1",
"Cc1ccc(NC=C(C#N)C(=O)O)cc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"COc1cccc(NC=C(C#N)C=O)c1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"Cn1cccc1C=CC=C(C#N)C(=O)O",
"N#Cc1cccc(OCCCO)c1C#N",
"N#CCOC(OCC#N)c1ccccc1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"O=C(CC(=O)c1ccc[nH]1)c1ccc[nH]1",
"COC(=O)... | [
0.15380600094795227,
0.15086987614631653,
0.14852488040924072,
0.14784935116767883,
0.14776352047920227,
0.146804079413414,
0.14523223042488098,
0.14482760429382324,
0.1448098123073578,
0.14425349235534668,
0.1442301869392395,
0.14347921311855316,
0.14237837493419647,
0.1418968141078949,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,725 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+H-H2O]+ | null | null | 185.07094 | 45 | null | null | 4,319 | 5,352 | 0.037752 | N#Cc1cccc(OCCCO)c1C#N | 0.112453 | [
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"NNC(=O)c1ccc2cccc(O)c2c1",
"COc1cc(C(N)=O)nc2ccccc12",
"C#CCc1cc(C(N)=O)cc(C(N)=O)c1",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"N#Cc1ccc(CNCc2ccco2)o1",
"NCC(=O)c1ccc2cccc(O)c2n1",
"Cc1c... | [
0.11245279014110565,
0.11068254709243774,
0.10857665538787842,
0.10840711742639542,
0.10795100778341293,
0.10669741034507751,
0.10621566325426102,
0.10571745038032532,
0.10524348169565201,
0.10432115942239761,
0.10412360727787018,
0.10397033393383026,
0.10350208729505539,
0.103045418858528... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,726 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,899 | 5,352 | 0.113543 | CC(=O)Nn1ccc2ccccc2c1=O | 0.181664 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1nc2ncccc2cc1CC(=O)O",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"CN=CC(C=O)c1nc2ccccc2o1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"O=C(c1ccccc1)... | [
0.18166446685791016,
0.17966686189174652,
0.1795981526374817,
0.1791730672121048,
0.1788245588541031,
0.17882047593593597,
0.17716041207313538,
0.17672985792160034,
0.17665861546993256,
0.17654567956924438,
0.1764538288116455,
0.17620790004730225,
0.17553457617759705,
0.175234854221344,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,727 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,943 | 5,352 | 0.092504 | CC(=O)Nn1ccc2ccccc2c1=O | 0.161228 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"c1ccc(C2CNc3cocc3O2)nc1",
"COc1cc2cc[nH]c2cc1CN=C=O",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"COc1ccc2[nH]ccc2c1CN=C=O",
"CN=CC(C=O)c1nc2ccccc2o1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"C1=C(c2ccc3ccnn... | [
0.16122788190841675,
0.15631216764450073,
0.1548793762922287,
0.15464282035827637,
0.15209504961967468,
0.15065518021583557,
0.1505955159664154,
0.1502460241317749,
0.15010972321033478,
0.14997589588165283,
0.14983008801937103,
0.1497345119714737,
0.1492559164762497,
0.14895841479301453,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,728 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,281 | 5,352 | 0.110915 | CNc1cc2ccccc2nc1C(=O)O | 0.185544 | [
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccccc1C(=O)n1cccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1cccc(C(=O)n2cccn2)c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)ON=Cc1cc... | [
0.18554392457008362,
0.18253640830516815,
0.1824284940958023,
0.18150363862514496,
0.1813100278377533,
0.18085983395576477,
0.18054750561714172,
0.1801539659500122,
0.1798480600118637,
0.17969593405723572,
0.17964139580726624,
0.1793263852596283,
0.17901873588562012,
0.17881391942501068,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,729 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,425 | 5,352 | 0.044522 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.136719 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NNC(=O)c1occc1-c1ccccc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(O)CCc1ccc2nc... | [
0.13671940565109253,
0.13428770005702972,
0.13265195488929749,
0.13194945454597473,
0.13071906566619873,
0.13057616353034973,
0.12840288877487183,
0.12634402513504028,
0.12617072463035583,
0.12522436678409576,
0.12465313822031021,
0.12441273033618927,
0.12396368384361267,
0.123797848820686... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,730 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,281 | 5,352 | 0.110823 | CNc1cc2ccccc2nc1C(=O)O | 0.185226 | [
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1cccn1",
"COc1cccc(C(=O)n2cccn2)c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(=O)ON=Cc1cc... | [
0.1852256953716278,
0.18190893530845642,
0.18176919221878052,
0.18094828724861145,
0.18061354756355286,
0.1803855299949646,
0.18024225533008575,
0.17999953031539917,
0.17930364608764648,
0.1792088747024536,
0.1792031079530716,
0.17914296686649323,
0.17859065532684326,
0.17855271697044373,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,731 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,430 | 5,352 | 0.043917 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.136868 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"O=C(O)CCc1ccc2nc... | [
0.13686804473400116,
0.1351521611213684,
0.13308608531951904,
0.13085494935512543,
0.13080140948295593,
0.1302262395620346,
0.1288945972919464,
0.12717024981975555,
0.12587933242321014,
0.12492208927869797,
0.1248355433344841,
0.12357974797487259,
0.12303902208805084,
0.12249390780925751,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,732 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+Na]+ | null | null | 225.06345 | 20 | null | null | 5,067 | 5,352 | 0.018548 | COc1c(C(N)=O)ccc2cccnc12 | 0.102897 | [
"COc1c(C(N)=O)ccc2cccnc12",
"Cc1ccccc1-c1nocc1C(N)=O",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"COc1cc(C(N)=O)nc2ccccc12",
"COc1ccc2c(C(N)=O)nccc2c1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"COc1c(C(N)=O)cnc2ccccc12",
"Nc1c(NCc2ccccc2)c(=O)c1=O",
"CN(... | [
0.1028967797756195,
0.09908482432365417,
0.098666712641716,
0.09829127043485641,
0.09819020330905914,
0.0977998673915863,
0.09568443894386292,
0.0951036587357521,
0.09471151977777481,
0.09434624016284943,
0.09380123019218445,
0.09344291687011719,
0.09245529770851135,
0.0923653095960617,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,733 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+Na]+ | null | null | 225.06345 | 20 | null | null | 3,367 | 5,352 | 0.058504 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.139822 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"CC(=O)c1cccc(-c2cnc(N)o2)c1",
"Nc1cc2ccccc2c(N)c1C(... | [
0.13982151448726654,
0.13325235247612,
0.1326940655708313,
0.13244369626045227,
0.13105711340904236,
0.1309604048728943,
0.13054226338863373,
0.1297149658203125,
0.1291038990020752,
0.1288503110408783,
0.12800896167755127,
0.12779268622398376,
0.12761500477790833,
0.12746763229370117,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,734 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+Na]+ | null | null | 225.06345 | 60 | null | null | 4,797 | 5,352 | 0.075678 | O=C(C(O)c1ccccc1)n1ccnc1 | 0.159713 | [
"O=C(C(O)c1ccccc1)n1ccnc1",
"O=C(NCc1ccoc1)c1ccncc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"O=C(Nc1cccc(O)c1)c1ccc[nH]1",
"O=C(NCc1ccco1)c1ccncc1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NNC(=O)c1cc2ccccc2cc1O",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"NNC(=O)c1ccccc1-c1ccco1",
"O=C(Nc1cccc(O)c1)c1cc[nH]c1",
"C=C(NC=O)c1cc2... | [
0.1597125232219696,
0.1496465504169464,
0.14934296905994415,
0.1488451361656189,
0.14856113493442535,
0.14830029010772705,
0.14796200394630432,
0.14765460789203644,
0.1474287509918213,
0.14726562798023224,
0.14692912995815277,
0.14692722260951996,
0.1465510129928589,
0.14654311537742615,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,735 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+Na]+ | null | null | 225.06345 | 15 | null | null | 3,288 | 5,352 | 0.056305 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.133609 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"NC(=O)c1cc2ccccc2c(N)c1O",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"CC(=O)c1cccc(-c2cnc(N)o2)c1",
"CC(=O)c1ccc(-c2cnc(N)o2)... | [
0.13360914587974548,
0.12507089972496033,
0.12469488382339478,
0.12411831319332123,
0.12398047745227814,
0.12343243509531021,
0.12310923635959625,
0.1221480518579483,
0.12060728669166565,
0.11991029977798462,
0.11988362669944763,
0.11888835579156876,
0.11872521042823792,
0.1185428649187088... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,736 | test | Cc1cc(C(=O)O)nn1-c1ccccc1 | [M+Na]+ | null | null | 225.06345 | 20 | null | null | 4,121 | 5,352 | 0.054417 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.13399 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"NCC(=O)c1ccc2cccc(O)c2n1",
"NCC(=O)c1cc2cc(C=O)ccc2[nH]1",
"NNC(=O)c1ccc2c(O)cccc2c1",
"Cc1ccc2cc(C(N)=O)c(=N)oc2c1",
"NNC(=O)c1ccc2cccc(O)c2c1",
"C=... | [
0.1339901089668274,
0.12530376017093658,
0.12336637079715729,
0.12158550322055817,
0.12156309932470322,
0.12065393477678299,
0.12053824961185455,
0.12029428780078888,
0.11979053169488907,
0.11966617405414581,
0.11966502666473389,
0.11952516436576843,
0.11933286488056183,
0.1190140917897224... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,737 | test | Cn1ncc(C(=O)O)c1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,787 | 5,352 | 0.091894 | CC(=O)Nn1ccc2ccccc2c1=O | 0.164569 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CN=CC(C=O)c1nc2ccccc2o1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc(C(=O)n2[... | [
0.16456879675388336,
0.16316986083984375,
0.162388414144516,
0.15966270864009857,
0.15964604914188385,
0.15868648886680603,
0.15834341943264008,
0.1581929326057434,
0.15794521570205688,
0.1577770709991455,
0.1574343889951706,
0.15713012218475342,
0.15712672472000122,
0.15635523200035095,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,738 | test | Cn1ncc(C(=O)O)c1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,308 | 5,352 | 0.070705 | C1=NC(c2ccccc2)N2OCOC2=C1 | 0.140132 | [
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"c1ccc(C2CNc3cocc3O2)nc1",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"c1c... | [
0.14013156294822693,
0.13764667510986328,
0.1346876174211502,
0.13397303223609924,
0.13271184265613556,
0.13230180740356445,
0.13215813040733337,
0.13199184834957123,
0.1304188370704651,
0.13032753765583038,
0.12995144724845886,
0.12965509295463562,
0.12916405498981476,
0.12867656350135803... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,739 | test | Cn1ncc(C(=O)O)c1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 4,162 | 5,352 | 0.040114 | O=CC1(c2ccc3nc[nH]c3c2)COC1 | 0.119943 | [
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=Cc1ccc2nc3n(c2c1)CCOC3",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"NC(C... | [
0.11994311213493347,
0.11863767355680466,
0.11500971019268036,
0.11438235640525818,
0.11241060495376587,
0.1118694543838501,
0.11096608638763428,
0.10994800925254822,
0.10981092602014542,
0.10960956662893295,
0.10793055593967438,
0.10737041383981705,
0.10685105621814728,
0.1066561043262481... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,740 | test | Cn1ncc(C(=O)O)c1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,679 | 5,352 | 0.094322 | Oc1occc1C=NCc1ccccn1 | 0.178874 | [
"Oc1occc1C=NCc1ccccn1",
"COc1ccccc1C(=O)n1cccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1ccnc1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"Oc1occc1C=NCc1cccnc1... | [
0.17887422442436218,
0.17655736207962036,
0.17517152428627014,
0.1750461608171463,
0.17313601076602936,
0.17246879637241364,
0.17211651802062988,
0.17211014032363892,
0.1717173308134079,
0.17143180966377258,
0.1708374321460724,
0.17027440667152405,
0.1700185239315033,
0.16724638640880585,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,741 | test | Cn1ncc(C(=O)O)c1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,761 | 5,352 | 0.040079 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.122802 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"c1ccc(C2CNc3cocc3O2)nc1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"COc1cc(OC)c2cnc3ccc1n32",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"CC(=O)On1cnc(-c2ccccc2)c1",
"OCc1cn2c(n1)COc1ccccc1-2",
"COc1c... | [
0.12280234694480896,
0.1215745061635971,
0.117495596408844,
0.11560887843370438,
0.11501757800579071,
0.11473942548036575,
0.11398667097091675,
0.11372335255146027,
0.11137809604406357,
0.11062490195035934,
0.1105487048625946,
0.11024671047925949,
0.10935820639133453,
0.10915568470954895,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,742 | test | Cn1ncc(C(=O)O)c1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,797 | 5,352 | 0.082375 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.160791 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccccc1C(=O)n1cccn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc(C(=O)n2cccn2)cc1",
"Oc1occc1C=NCc1ccccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2ccnc2)... | [
0.16079097986221313,
0.15757770836353302,
0.15646794438362122,
0.1559170037508011,
0.15552470088005066,
0.15550635755062103,
0.15528836846351624,
0.15469127893447876,
0.15419022738933563,
0.153988778591156,
0.1536392718553543,
0.15228427946567535,
0.15204906463623047,
0.15188103914260864,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,743 | test | Cn1ncc(C(=O)O)c1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,647 | 5,352 | 0.094974 | Oc1occc1C=NCc1ccccn1 | 0.178627 | [
"Oc1occc1C=NCc1ccccn1",
"COc1ccccc1C(=O)n1cccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1ccnc1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"Oc1occc1C=NCc1cccnc1... | [
0.17862668633460999,
0.1764085292816162,
0.1754220873117447,
0.17491930723190308,
0.17313465476036072,
0.17249825596809387,
0.17219635844230652,
0.1721353828907013,
0.17164503037929535,
0.17154227197170258,
0.1708695888519287,
0.17033818364143372,
0.17016583681106567,
0.16726547479629517,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,744 | test | Cn1ncc(C(=O)O)c1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,770 | 5,352 | 0.03971 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.122647 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"c1ccc(C2CNc3cocc3O2)nc1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"COc1cc(OC)c2cnc3ccc1n32",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"CC(=O)On1cnc(-c2ccccc2)c1",
"... | [
0.12264745682477951,
0.12130771577358246,
0.11613430082798004,
0.11522567272186279,
0.11402933299541473,
0.11396437883377075,
0.11321721971035004,
0.11293309926986694,
0.10975378006696701,
0.10965777933597565,
0.10949075222015381,
0.10889880359172821,
0.10839632153511047,
0.107764236629009... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,745 | test | Cn1ncc(C(=O)O)c1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,797 | 5,352 | 0.082294 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.16076 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccccc1C(=O)n1cccn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc(C(=O)n2cccn2)cc1",
"Oc1occc1C=NCc1ccccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2ccnc2)... | [
0.16076016426086426,
0.15757101774215698,
0.15644362568855286,
0.15578682720661163,
0.1555231660604477,
0.15539482235908508,
0.15521463751792908,
0.15476208925247192,
0.15414205193519592,
0.15394434332847595,
0.15355947613716125,
0.1521916687488556,
0.15202826261520386,
0.15185043215751648... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,746 | test | Cc1cn(-c2ccccc2)nc1C(=O)O | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 4,650 | 5,352 | 0.022038 | N#Cc1cccc(OCCCO)c1C#N | 0.138013 | [
"N#Cc1cccc(OCCCO)c1C#N",
"N#CNC(=O)C=C(O)Cc1ccccc1",
"COC(=O)C=C(C#N)c1ccc(N)cc1",
"N#CC(=Cc1ccc(CO)cc1)C(N)=O",
"Cc1cc(N)cc(C=C(C#N)C(=O)O)c1",
"N#CC(C(N)=O)=C(O)Cc1ccccc1",
"N#CCOC(OCC#N)c1ccccc1",
"C=C(C#N)C(=O)ONCc1ccccc1",
"CNc1ccc(C=C(C#N)C(=O)O)cc1",
"N#CC(=CCO)C(=O)Nc1ccccc1",
"Cc1ccc(NC... | [
0.13801290094852448,
0.13587330281734467,
0.13574643433094025,
0.13388200104236603,
0.13315539062023163,
0.13169538974761963,
0.13100126385688782,
0.13043618202209473,
0.13029330968856812,
0.12917989492416382,
0.12777476012706757,
0.12716823816299438,
0.12643751502037048,
0.125977694988250... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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