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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
504,347 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M+FA]- | null | null | 376.98123 | 20 | null | null | 336 | 707 | 0.064525 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.123938 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(S2)Br",
"COC(=O)N1CCN(CC1)C(=O)C2=CC=C(S2)Br",
"CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)N=... | [
0.12393751740455627,
0.12168571352958679,
0.11743747442960739,
0.11681190133094788,
0.11650555580854416,
0.1115616038441658,
0.11053210496902466,
0.11031394451856613,
0.10845749080181122,
0.10783363878726959,
0.10769858956336975,
0.10763327032327652,
0.1060817763209343,
0.10558561980724335... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,348 | test | O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1 | [M-H]- | null | null | 330.97575 | 20 | null | null | 28 | 707 | 0.11129 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.143074 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(S2)Br",
"C1CN(CC1C(=O)O)C(=O)NCC2=CC=C(S2)Br",
"C1C(CN1C(=O)NCCC2=CC=C(S2)Br)C(=O)O",
"CNC(=O)C1COCCN1C(=O)C2=C(C=CS2)Br"... | [
0.14307446777820587,
0.13030584156513214,
0.12790411710739136,
0.12381488084793091,
0.12305241823196411,
0.12270356714725494,
0.12032746523618698,
0.11997672915458679,
0.11991816759109497,
0.11944066733121872,
0.11909373104572296,
0.11877783387899399,
0.11729826033115387,
0.117207586765289... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,349 | test | O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1 | [M-H]- | null | null | 330.97575 | 20 | null | null | 49 | 707 | 0.099988 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.136605 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(S2)Br",
"C1CN(CC1C(=O)O)C(=O)NCC2=CC=C(S2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br",
"C1C(CN1C(=O)NCCC2=CC=C(S2)Br)C(=O)... | [
0.13660524785518646,
0.12607577443122864,
0.12008162587881088,
0.11989942193031311,
0.11823558807373047,
0.1178218349814415,
0.11760364472866058,
0.11697375774383545,
0.1161145269870758,
0.11598499864339828,
0.11366009712219238,
0.1126435175538063,
0.11241540312767029,
0.11232790350914001,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,350 | test | O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1 | [M-H]- | null | null | 330.97575 | 60 | null | null | 31 | 707 | 0.110716 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.14275 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(S2)Br",
"C1CN(CC1C(=O)O)C(=O)NCC2=CC=C(S2)Br",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br",
"CNC(=O)C1COCCN1C(=O)C2=C(C=CS2)Br",
"C1C(CN1C(=O)NCCC2=CC=C(S2)Br)C(=O)O"... | [
0.14274993538856506,
0.12948410212993622,
0.1291741132736206,
0.12316164374351501,
0.12307178974151611,
0.12297171354293823,
0.12133359909057617,
0.12082164734601974,
0.11998475342988968,
0.1193561851978302,
0.11916305869817734,
0.11882957816123962,
0.11814455687999725,
0.11626950651407242... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,351 | test | O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1 | [M-H]- | null | null | 330.97575 | 30 | null | null | 44 | 707 | 0.102977 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.138603 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(S2)Br",
"C1CN(CC1C(=O)O)C(=O)NCC2=CC=C(S2)Br",
"C1C(CN1C(=O)NCCC2=CC=C(S2)Br)C(=O)O",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br",
"C1CC1C(C(=O)O)NC(=O)NCC2=CC=C(S2)B... | [
0.1386025995016098,
0.12713946402072906,
0.1236598789691925,
0.12141015380620956,
0.1204439178109169,
0.11893479526042938,
0.11845428496599197,
0.1169242113828659,
0.11674457043409348,
0.11588765680789948,
0.11530837416648865,
0.11465854942798615,
0.11409832537174225,
0.11312645673751831,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,352 | test | O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1 | [M-H]- | null | null | 330.97575 | 20 | null | null | 179 | 707 | 0.071504 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.116694 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)N=C(S2)Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(S2)Br",
"COC(=O)N1CCN(CC1)C(=O)C2=CC=... | [
0.11669392883777618,
0.11574870347976685,
0.11237423121929169,
0.11092448979616165,
0.1091967523097992,
0.10795535892248154,
0.10663354396820068,
0.10566546022891998,
0.10286781191825867,
0.1028674989938736,
0.1020251214504242,
0.10111000388860703,
0.10088208317756653,
0.10026691108942032,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,353 | test | NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O | [M+FA]- | null | null | 376.98123 | 20 | null | null | 312 | 707 | 0.0558 | C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br | 0.111748 | [
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)N=C(S2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(S2)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"CCN1C=C(C=C1C(=O)N2CSCC2C(=O... | [
0.11174772679805756,
0.11138281971216202,
0.10766255110502243,
0.10687409341335297,
0.10150228440761566,
0.10141903162002563,
0.10089096426963806,
0.10039667785167694,
0.09974995255470276,
0.09823065996170044,
0.09753119945526123,
0.09742891043424606,
0.09714232385158539,
0.096750706434249... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,354 | test | NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O | [M+FA]- | null | null | 376.98123 | 20 | null | null | 278 | 707 | 0.054662 | CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)N=C(S2)Br | 0.112005 | [
"CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)N=C(S2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"CCN1C=C(C=C1C(=O)N2CSCC2C(=O)O)Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(S2)Br",
"COC(=O)N1CCN(CC1)C(=O)C2=CC=... | [
0.11200492829084396,
0.10816611349582672,
0.10463012754917145,
0.10031693428754807,
0.0974874496459961,
0.09700877964496613,
0.09691546857357025,
0.09621671587228775,
0.09586792439222336,
0.09517929702997208,
0.0949058011174202,
0.09381166100502014,
0.09333022683858871,
0.09298840910196304... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,355 | test | NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O | [M+FA]- | null | null | 376.98123 | 60 | null | null | 249 | 707 | 0.054373 | CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)N=C(S2)Br | 0.110381 | [
"CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)N=C(S2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"COC(=O)N1CCN(CC1)C(=O)C2=CC=C(S2)Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(S2)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=... | [
0.1103813424706459,
0.10550566017627716,
0.10310082137584686,
0.09709452092647552,
0.09550975263118744,
0.09492998570203781,
0.09490376710891724,
0.09423192590475082,
0.09395875036716461,
0.09283631294965744,
0.09258352220058441,
0.0905943512916565,
0.09054812043905258,
0.09004916995763779... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,356 | test | NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O | [M+FA]- | null | null | 376.98123 | 15 | null | null | 239 | 707 | 0.052588 | CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)N=C(S2)Br | 0.111809 | [
"CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)N=C(S2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"CCN1C=C(C=C1C(=O)N2CSCC2C(=O)O)Br",
"CC1(C(=O)N(C(=O)N1)CCOC)C2=CC=C(S2)Br",
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"COC(=O)N1CCN(CC1)C(=O)C2=C... | [
0.11180929839611053,
0.10280010849237442,
0.09990950673818588,
0.09174248576164246,
0.09159241616725922,
0.0912623181939125,
0.09109992533922195,
0.09109310805797577,
0.09043820947408676,
0.08979529142379761,
0.08880122005939484,
0.08874458819627762,
0.08834456652402878,
0.0882031172513961... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,357 | test | NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O | [M+FA]- | null | null | 376.98123 | 20 | null | null | 228 | 707 | 0.053285 | CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)N=C(S2)Br | 0.111402 | [
"CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)N=C(S2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"COC(=O)N1CCN(CC1)C(=O)C2=CC=C(S2)Br",
"CCN1C=C(C=C1C(=O)N2CSCC2C(=O)O)Br",
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"CC1(C(=O)N(C(=O)N1)CCOC)C2=C... | [
0.11140182614326477,
0.10260243713855743,
0.10027425736188889,
0.09186345338821411,
0.09155634045600891,
0.09147282689809799,
0.09125448763370514,
0.09114429354667664,
0.090811587870121,
0.08992648124694824,
0.08925090730190277,
0.08817952871322632,
0.08814725279808044,
0.08775517344474792... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,358 | test | O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 332.9903 | 20 | null | null | 141 | 707 | 0.100161 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.14034 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"CC1=C(C=NC=C1C(=O)N2CCS(=O)(=O)CC2)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br",
"CC1CS(=O)(=O)C2=C(N1C(=O)CN)... | [
0.14034035801887512,
0.134062722325325,
0.1305091828107834,
0.1290428787469864,
0.12686151266098022,
0.12599703669548035,
0.12499324232339859,
0.1238054409623146,
0.12297024577856064,
0.12290444225072861,
0.1228695884346962,
0.12284623086452484,
0.1226222962141037,
0.12259811162948608,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,359 | test | O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 332.9903 | 20 | null | null | 144 | 707 | 0.099016 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.137873 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"CC1=C(C=NC=C1C(=O)N2CCS(=O)(=O)CC2)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br",
"COC(=O)N1CCN(CC1)C(=O)C2=CC=... | [
0.13787327706813812,
0.13494090735912323,
0.13293413817882538,
0.13022300601005554,
0.12758666276931763,
0.12529098987579346,
0.1235305517911911,
0.1232580691576004,
0.12288877367973328,
0.12273065745830536,
0.12185019254684448,
0.1216992735862732,
0.12151855230331421,
0.12119314074516296,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,360 | test | O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 332.9903 | 60 | null | null | 62 | 707 | 0.103087 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.137869 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"C1CN(CC1C(=O)O)C(=O)NCC2=CC=C(S2)Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(S2)Br",
"CC1=C(C=NC=C1C(=O)N2CCS(=O)(=O)C... | [
0.13786938786506653,
0.12524007260799408,
0.1231151595711708,
0.12299317121505737,
0.12168285995721817,
0.12089353799819946,
0.12050475180149078,
0.12023292481899261,
0.11987507343292236,
0.11914843320846558,
0.11873136460781097,
0.11834678798913956,
0.11830312013626099,
0.1175653263926506... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,361 | test | O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 332.9903 | 30 | null | null | 67 | 707 | 0.105894 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.139551 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"CC1=C(C=NC=C1C(=O)N2CCS(=O)(=O)CC2)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCBr",
"COC(=O)N1CCN(CC1)C(=O)C2=CC=... | [
0.139551043510437,
0.1321423500776291,
0.1306639313697815,
0.1302339881658554,
0.12878884375095367,
0.1285967379808426,
0.12842606008052826,
0.1259777843952179,
0.12525799870491028,
0.12499634921550751,
0.12476436793804169,
0.12394453585147858,
0.12277138233184814,
0.12229370325803757,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,362 | test | O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 332.9903 | 20 | null | null | 118 | 707 | 0.094093 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.132629 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"COC(=O)N1CCN(CC1)C(=O)C2=CC=C(S2)Br",
"CC1=C(C=NC=C1C(=O)N2CCS(=O)(=O)CC2)Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(... | [
0.1326288878917694,
0.13000956177711487,
0.12954697012901306,
0.12828032672405243,
0.12460379302501678,
0.12227959930896759,
0.12133167684078217,
0.12037564069032669,
0.11875921487808228,
0.1185554563999176,
0.11815036833286285,
0.1170453205704689,
0.11680694669485092,
0.11656641215085983,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,363 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M+H]+ | null | null | 332.9903 | 20 | null | null | 1 | 707 | 0.132128 | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | 0.132128 | [
"O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1",
"C=CCNC(=O)C1=CC=C(C=C1)NS(=O)(=O)CBr",
"CCOC(=O)CC1C(=O)N(C(=CC#N)S1)CCBr",
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"CC1=NCCN1S(=O)(=O)C2=CC(=C(C=C2)Br)OC",
"C=CCN(CCBr)S(=O)(=O)C1=CC=CC=C1N=O",
"CNC(=O)C1COCCN1C(=O)C2=C(C=CS2)Br",
"CNC(=O)C1COCCN1C(=O)C2=CSC(=C2)Br",
... | [
0.13212765753269196,
0.12831002473831177,
0.1231226772069931,
0.12306707352399826,
0.11756980419158936,
0.11321030557155609,
0.11243033409118652,
0.11163807660341263,
0.10967859625816345,
0.10934674739837646,
0.10809874534606934,
0.1071653813123703,
0.10695420950651169,
0.1068478673696518,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,364 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M+H]+ | null | null | 332.9903 | 20 | null | null | 1 | 707 | 0.12681 | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | 0.12681 | [
"O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1",
"C=CCNC(=O)C1=CC=C(C=C1)NS(=O)(=O)CBr",
"CCOC(=O)CC1C(=O)N(C(=CC#N)S1)CCBr",
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"CC1=NCCN1S(=O)(=O)C2=CC(=C(C=C2)Br)OC",
"C=CCN(CCBr)S(=O)(=O)C1=CC=CC=C1N=O",
"CNC(=O)C1COCCN1C(=O)C2=C(C=CS2)Br",
"CNC(=O)C1COCCN1C(=O)C2=CSC(=C2)Br",
... | [
0.1268095076084137,
0.12434008717536926,
0.11780264973640442,
0.1175181195139885,
0.11204125732183456,
0.10822740197181702,
0.10788407176733017,
0.10681173205375671,
0.10567078739404678,
0.1042860746383667,
0.10338884592056274,
0.10332682728767395,
0.10323182493448257,
0.10308840870857239,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,365 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M+H]+ | null | null | 332.9903 | 60 | null | null | 2 | 707 | 0.138767 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.142523 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"CNC(=O)C1COCCN1C(=O)C2=C(C=CS2)Br",
"C=CCNC(=O)C1=CC=C(C=C1)NS(=O)(=O)CBr",
"CCOC(=O)CC1C(=O)N(C(=CC#N)S1)CCBr",
"C1CN(CC1C(=O)O)C(=O)NCC2=CC=C(S2)Br",
"CC(CNS(=O)(=O)C1=CC(=C(C=C1)OC)Br)C#N",
... | [
0.14252302050590515,
0.13876651227474213,
0.12877652049064636,
0.12751667201519012,
0.12711367011070251,
0.12510022521018982,
0.1244809627532959,
0.12387649714946747,
0.1225041076540947,
0.12224625051021576,
0.12224532663822174,
0.12168709933757782,
0.12137369066476822,
0.12127348780632019... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,366 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M+H]+ | null | null | 332.9903 | 15 | null | null | 39 | 707 | 0.063636 | C1CC1NC(=O)C2=CC=CC=C2NS(=O)(=O)CBr | 0.091548 | [
"C1CC1NC(=O)C2=CC=CC=C2NS(=O)(=O)CBr",
"C1CC1NC(=O)C2=CC(=CC=C2)NS(=O)(=O)CBr",
"C1CC(C1)N(CCBr)C(=O)C2=CC=C(S2)[N+](=O)[O-]",
"C1C(CNC1=O)NS(=O)(=O)C2=CC=C(C=C2)CBr",
"CC1=C(SC(=N1)N2CC(CC2=O)CBr)C(=O)OC",
"C1CC(=O)N(C1)C2=CC=CC=C2NS(=O)(=O)CBr",
"C1CC1C(=O)NC2=CC(=CC=C2)NS(=O)(=O)CBr",
"CCC1=C(SC(=N... | [
0.09154842793941498,
0.09101918339729309,
0.08882822841405869,
0.08876687288284302,
0.08741235733032227,
0.08698228001594543,
0.08637440949678421,
0.08608117699623108,
0.08225462585687637,
0.08175817877054214,
0.08112774789333344,
0.08026079833507538,
0.07957674562931061,
0.078728280961513... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,367 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M+H]+ | null | null | 332.9903 | 20 | null | null | 20 | 707 | 0.0811 | C1CC1NC(=O)C2=CC=CC=C2NS(=O)(=O)CBr | 0.098269 | [
"C1CC1NC(=O)C2=CC=CC=C2NS(=O)(=O)CBr",
"C1C(CNC1=O)NS(=O)(=O)C2=CC=C(C=C2)CBr",
"C1CC1NC(=O)C2=CC(=CC=C2)NS(=O)(=O)CBr",
"C1CC(=O)N(C1)C2=CC=CC=C2NS(=O)(=O)CBr",
"C=CCNC(=O)C1=CC=C(C=C1)NS(=O)(=O)CBr",
"CC1=C(SC(=N1)N2CC(CC2=O)CBr)C(=O)OC",
"C1CC1C(=O)NC2=CC(=CC=C2)NS(=O)(=O)CBr",
"C1CC(C1)N(CCBr)C(=O... | [
0.09826895594596863,
0.09542940557003021,
0.0952984169125557,
0.09366455674171448,
0.0911523699760437,
0.0909380093216896,
0.08983984589576721,
0.08983827382326126,
0.08918249607086182,
0.08895483613014221,
0.08863303810358047,
0.08664777874946594,
0.08624482154846191,
0.08376467972993851,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,368 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M-H]- | null | null | 330.99351 | 20 | null | null | 86 | 273 | 0.081356 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.125241 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"COCCC(C(=O)O)NC(=O)C1=CNC(=O)C(=C1)Br",
"CC(=O)OC1=NC(=O)N(C=C1C=CBr)COCCO",
"C1=CC(=O)N(C=C1B... | [
0.1252405196428299,
0.12235502153635025,
0.12031220644712448,
0.11285058408975601,
0.11054344475269318,
0.10782065987586975,
0.10555802285671234,
0.10553980618715286,
0.10550524294376373,
0.10445813834667206,
0.10402467846870422,
0.10313921421766281,
0.10254434496164322,
0.1023203209042549... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,369 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M-H]- | null | null | 330.99351 | 60 | null | null | 91 | 273 | 0.077116 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.127171 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"COCCC(C(=O)O)NC(=O)C1=CNC(=O)C(=C1)Br",
"CC1=CC(=CC(=C1OCCCCBr)[N+](=O)[O-])[N+](=O)[O-]",
"CC... | [
0.12717129290103912,
0.12247304618358612,
0.12116501480340958,
0.11306954175233841,
0.10988403111696243,
0.10693708062171936,
0.10591080784797668,
0.10532953590154648,
0.10322076082229614,
0.10310007631778717,
0.10307613015174866,
0.10290537774562836,
0.10205671191215515,
0.100408636033535... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,370 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M-H]- | null | null | 330.99351 | 15 | null | null | 110 | 273 | 0.075812 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.130955 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"COCCC(C(=O)O)NC(=O)C1=CNC(=O)C(=C1)Br",
"CC1=CC(=CC(=C1OCCCCBr)[N+](=O)[O-])[N+](=O)[O-]",
"CC... | [
0.13095490634441376,
0.12525132298469543,
0.12400345504283905,
0.11619102954864502,
0.1119823306798935,
0.10928644239902496,
0.10894817858934402,
0.10810789465904236,
0.10566608607769012,
0.10515721887350082,
0.10466033220291138,
0.10464129596948624,
0.10393667221069336,
0.1019139289855957... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,371 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M-H]- | null | null | 330.99351 | 20 | null | null | 142 | 273 | 0.070192 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.134849 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"CC1=CC(=CC(=C1OCCCCBr)[N+](=O)[O-])[N+](=O)[O-]",
"COCCC(C(=O)O)NC(=O)C1=CNC(=O)C(=C1)Br",
"CC... | [
0.13484911620616913,
0.12637858092784882,
0.12610454857349396,
0.11784926801919937,
0.11206178367137909,
0.11079008132219315,
0.10917229950428009,
0.10882063210010529,
0.10669487714767456,
0.10644321143627167,
0.10565342009067535,
0.10352501273155212,
0.10200046002864838,
0.101292707026004... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,372 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+Cl]- | null | null | 366.97019 | 20 | null | null | 31 | 273 | 0.090143 | CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr | 0.109372 | [
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"C1=CC(=O)N(C=C1Br)CC(=O)NCCC(C(=O)O)O",
"COC(=O)CN1C=C(C(=O)... | [
0.1093718409538269,
0.10907235741615295,
0.10674238204956055,
0.10660804808139801,
0.10473228991031647,
0.10467280447483063,
0.10374099761247635,
0.10355684161186218,
0.102693110704422,
0.10143914818763733,
0.09975829720497131,
0.09965695440769196,
0.09953037649393082,
0.09621258080005646,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,373 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+Cl]- | null | null | 366.97019 | 20 | null | null | 11 | 273 | 0.089931 | COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br | 0.104667 | [
"COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"C1=CC(=O)N(C=C1Br)CC(=O)NCCC(C(=O)O)O",
"CC(=O)OCCOCN1... | [
0.10466702282428741,
0.10417190194129944,
0.10330493748188019,
0.1025429293513298,
0.0963277667760849,
0.09369567036628723,
0.09286564588546753,
0.09212709963321686,
0.09157682955265045,
0.09044709801673889,
0.08993086218833923,
0.08847034722566605,
0.08740610629320145,
0.08736923336982727... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,374 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+Cl]- | null | null | 366.97019 | 60 | null | null | 129 | 273 | 0.071553 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.133218 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"CC1=CC(=CC(=C1OCCCCBr)[N+](=O)[O-])[N+](=O)[O-]",
"COCCC(C(=O)O)NC(=O)C1=CNC(=O)C(=C1)Br",
"CC... | [
0.13321755826473236,
0.12550094723701477,
0.12504449486732483,
0.11680400371551514,
0.11145082116127014,
0.10975518077611923,
0.10851748287677765,
0.10802745074033737,
0.10598050057888031,
0.10544359683990479,
0.10489276796579361,
0.10319526493549347,
0.1014738529920578,
0.1013661772012710... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,375 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+Cl]- | null | null | 366.97019 | 15 | null | null | 5 | 273 | 0.092908 | COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br | 0.106061 | [
"COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"... | [
0.1060606837272644,
0.10245468467473984,
0.10010161995887756,
0.09973936527967453,
0.09290843456983566,
0.09106485545635223,
0.0878685712814331,
0.08494473993778229,
0.08409837633371353,
0.0828985720872879,
0.08242803066968918,
0.07872084528207779,
0.07378806173801422,
0.07276277244091034,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,376 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+Cl]- | null | null | 366.97019 | 20 | null | null | 11 | 273 | 0.088444 | COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br | 0.102894 | [
"COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(... | [
0.10289376974105835,
0.10201943665742874,
0.10192140936851501,
0.10048610717058182,
0.09430764615535736,
0.091938816010952,
0.0917651504278183,
0.09051636606454849,
0.09006601572036743,
0.08901331573724747,
0.08844394981861115,
0.08644422888755798,
0.08641112595796585,
0.08580949902534485,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,377 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+FA]- | null | null | 376.99899 | 20 | null | null | 16 | 273 | 0.092735 | COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br | 0.111754 | [
"COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"C1=CC(=O)N(C=C1Br)CC(=O)NCCC(C(=O)O)O",
"CCOC(=O)COCN1... | [
0.11175383627414703,
0.111320860683918,
0.1106027141213417,
0.10984721779823303,
0.10572318732738495,
0.10446688532829285,
0.10108323395252228,
0.09982163459062576,
0.09816759824752808,
0.09778055548667908,
0.09624624252319336,
0.09438309818506241,
0.09411908686161041,
0.09373444318771362,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,378 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+FA]- | null | null | 376.99899 | 20 | null | null | 16 | 273 | 0.090395 | COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br | 0.110887 | [
"COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=O)N(C=C1Br... | [
0.11088711023330688,
0.10914114117622375,
0.10901351273059845,
0.1086316928267479,
0.10448253899812698,
0.10293862968683243,
0.0986560806632042,
0.09802591055631638,
0.09772300720214844,
0.09695670753717422,
0.09370538592338562,
0.09257306158542633,
0.09158037602901459,
0.09152161329984665... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,379 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+FA]- | null | null | 376.99899 | 60 | null | null | 106 | 273 | 0.077747 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.130715 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"COCCC(C(=O)O)NC(=O)C1=CNC(=O)C(=C1)Br",
"CC1=CC(=CC(=C1OCCCCBr)[N+](=O)[O-])[N+](=O)[O-]",
"CC... | [
0.13071486353874207,
0.12529143691062927,
0.12400732934474945,
0.11656899750232697,
0.11284059286117554,
0.1099790558218956,
0.10915010422468185,
0.10787786543369293,
0.10641105473041534,
0.10571244359016418,
0.1053655669093132,
0.10532419383525848,
0.10504990071058273,
0.10273900628089905... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,380 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+FA]- | null | null | 376.99899 | 15 | null | null | 7 | 273 | 0.091356 | COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br | 0.11389 | [
"COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br",
"... | [
0.11389034241437912,
0.10850564390420914,
0.10848767310380936,
0.10676853358745575,
0.10228537768125534,
0.0977117270231247,
0.09135612100362778,
0.09111414104700089,
0.08943724632263184,
0.0894043892621994,
0.08807627856731415,
0.0874040499329567,
0.08493082225322723,
0.08369443565607071,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,381 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+FA]- | null | null | 376.99899 | 20 | null | null | 50 | 273 | 0.086123 | CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr | 0.115811 | [
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"C1=CC(=C(C=C1[N+](=O)... | [
0.11581146717071533,
0.11391296237707138,
0.11224667727947235,
0.10620328783988953,
0.10560431331396103,
0.10551002621650696,
0.1053236871957779,
0.10487861931324005,
0.10478829592466354,
0.10422353446483612,
0.10308725386857986,
0.10230233520269394,
0.1013469472527504,
0.10043621808290482... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,382 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M-H]- | null | null | 330.99351 | 20 | null | null | 86 | 273 | 0.082473 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.125854 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"COCCC(C(=O)O)NC(=O)C1=CNC(=O)C(=C1)Br",
"C1=CC(=O)N(C=C1Br)CC(=O)NCCC(C(=O)O)O",
"CC1=CC(=CC(=... | [
0.12585406005382538,
0.12318436801433563,
0.12099342048168182,
0.1137976422905922,
0.11176086962223053,
0.10908281803131104,
0.10689348727464676,
0.1063060313463211,
0.10628257691860199,
0.10577790439128876,
0.10536458343267441,
0.103799968957901,
0.10333345830440521,
0.10311298817396164,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,383 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M-H]- | null | null | 330.99351 | 60 | null | null | 87 | 273 | 0.079673 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.126882 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"COCCC(C(=O)O)NC(=O)C1=CNC(=O)C(=C1)Br",
"CC1=CC(=CC(=C1OCCCCBr)[N+](=O)[O-])[N+](=O)[O-]",
"CC... | [
0.12688200175762177,
0.12291847914457321,
0.1213027685880661,
0.11363808065652847,
0.11088564246892929,
0.10799945145845413,
0.10632924735546112,
0.10580356419086456,
0.10491932183504105,
0.10432380437850952,
0.10422857105731964,
0.10339783132076263,
0.10244910418987274,
0.1020099967718124... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,384 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M-H]- | null | null | 330.99351 | 15 | null | null | 111 | 273 | 0.076452 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.131856 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"COCCC(C(=O)O)NC(=O)C1=CNC(=O)C(=C1)Br",
"CC1=CC(=CC(=C1OCCCCBr)[N+](=O)[O-])[N+](=O)[O-]",
"CC... | [
0.13185560703277588,
0.12612362205982208,
0.12481627613306046,
0.11720798164606094,
0.11302146315574646,
0.11036761850118637,
0.10986673831939697,
0.10888844728469849,
0.10682958364486694,
0.10580499470233917,
0.1057332456111908,
0.10558323562145233,
0.10494587570428848,
0.1029468774795532... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,385 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M-H]- | null | null | 330.99351 | 20 | null | null | 138 | 273 | 0.071945 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.134767 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"CC1=CC(=CC(=C1OCCCCBr)[N+](=O)[O-])[N+](=O)[O-]",
"COCCC(C(=O)O)NC(=O)C1=CNC(=O)C(=C1)Br",
"CC... | [
0.13476744294166565,
0.12692630290985107,
0.12636707723140717,
0.11840036511421204,
0.11305534839630127,
0.11119553446769714,
0.11023958027362823,
0.10935600101947784,
0.10694463551044464,
0.10693998634815216,
0.10675925761461258,
0.1047830581665039,
0.10298394411802292,
0.1028036847710609... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,386 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+Cl]- | null | null | 366.97019 | 20 | null | null | 40 | 273 | 0.088516 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.113078 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"C1=CC(=O)N(C=C1Br)CC(=O)NCCC(C(=O)O)O",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CC(C1CO1)N2... | [
0.11307831853628159,
0.11216435581445694,
0.10985976457595825,
0.10558902472257614,
0.10495632141828537,
0.1044394001364708,
0.10432050377130508,
0.10418786108493805,
0.10367527604103088,
0.10175292938947678,
0.10163122415542603,
0.10117509961128235,
0.09931322932243347,
0.0984456166625022... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,387 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+Cl]- | null | null | 366.97019 | 20 | null | null | 12 | 273 | 0.087728 | CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br | 0.102291 | [
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCOC(=O)COCN1C=C(... | [
0.1022912934422493,
0.10226466506719589,
0.10218679904937744,
0.10058844089508057,
0.09457965940237045,
0.09354042261838913,
0.09309330582618713,
0.09192413836717606,
0.09135742485523224,
0.08862879127264023,
0.08817841112613678,
0.08772788196802139,
0.08750386536121368,
0.0861993432044982... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,388 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+Cl]- | null | null | 366.97019 | 60 | null | null | 111 | 273 | -0.018195 | CN(CCC(=O)O)C(=O)CNC(=O)C1=CC=C(O1)Br | 0.016649 | [
"CN(CCC(=O)O)C(=O)CNC(=O)C1=CC=C(O1)Br",
"CCN(CC(=O)O)C(=O)CNC(=O)C1=CC=C(O1)Br",
"C1C(C(CN1C(=O)CNC(=O)C2=CC=C(O2)Br)O)O",
"CC(CC(=O)O)NC(=O)CNC(=O)C1=CC=C(O1)Br",
"CN(CC(=O)OC)C(=O)CNC(=O)C1=CC=C(O1)Br",
"CC(C(=O)OC)NC(=O)CNC(=O)C1=CC=C(O1)Br",
"CCC(C(=O)O)NC(=O)CNC(=O)C1=CC=C(O1)Br",
"CC(C(=O)O)N(C... | [
0.016649160534143448,
0.016543548554182053,
0.015820741653442383,
0.015110881999135017,
0.01433707494288683,
0.013191902078688145,
0.01239807903766632,
0.010234316810965538,
0.010006636381149292,
0.009732822887599468,
0.009381826035678387,
0.008902061730623245,
0.008313936181366444,
0.0082... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,389 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+Cl]- | null | null | 366.97019 | 15 | null | null | 5 | 273 | 0.092499 | COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br | 0.105027 | [
"COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"... | [
0.10502725094556808,
0.10212306678295135,
0.0996398851275444,
0.09961903095245361,
0.09249892830848694,
0.09074901789426804,
0.0872555673122406,
0.08467666059732437,
0.08411948382854462,
0.08357841521501541,
0.08254173398017883,
0.07861189544200897,
0.07490292936563492,
0.07451830059289932... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,390 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+Cl]- | null | null | 366.97019 | 20 | null | null | 14 | 273 | 0.08677 | CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br | 0.101731 | [
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"CC(=O)OCN1C=C(C(=O)N... | [
0.10173095017671585,
0.10153530538082123,
0.10052317380905151,
0.09975267946720123,
0.09756794571876526,
0.09647777676582336,
0.0952930822968483,
0.09415310621261597,
0.09255057573318481,
0.09095920622348785,
0.09078699350357056,
0.08778805285692215,
0.0876607596874237,
0.0867701843380928,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,391 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+FA]- | null | null | 376.99899 | 20 | null | null | 16 | 273 | 0.091238 | COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br | 0.111368 | [
"COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=O)N(C=C1Br... | [
0.11136762797832489,
0.1097356379032135,
0.10951481759548187,
0.10878013074398041,
0.10494103282690048,
0.10443610697984695,
0.10010884702205658,
0.09945730865001678,
0.09863075613975525,
0.09814409911632538,
0.09506554156541824,
0.0939062163233757,
0.09300495684146881,
0.09259021282196045... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,392 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+FA]- | null | null | 376.99899 | 20 | null | null | 17 | 273 | 0.090484 | COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br | 0.110881 | [
"COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"CC(=O)OCCOCN1C=C(... | [
0.11088071018457413,
0.10919459164142609,
0.10910681635141373,
0.10852024704217911,
0.1049111932516098,
0.10473082959651947,
0.10070239007472992,
0.09948310256004333,
0.09918589890003204,
0.09793541580438614,
0.09522499144077301,
0.09439249336719513,
0.0929628312587738,
0.09273448586463928... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,393 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+FA]- | null | null | 376.99899 | 60 | null | null | 103 | 273 | 0.078437 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.129861 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"COCCC(C(=O)O)NC(=O)C1=CNC(=O)C(=C1)Br",
"CC1=CC(=CC(=C1OCCCCBr)[N+](=O)[O-])[N+](=O)[O-]",
"CC... | [
0.1298608034849167,
0.12496145814657211,
0.12349966913461685,
0.11606960743665695,
0.11262086033821106,
0.10980936884880066,
0.10864295810461044,
0.10765164345502853,
0.10620001703500748,
0.10568501055240631,
0.10555234551429749,
0.10499325394630432,
0.10459116846323013,
0.1025348007678985... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,394 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+FA]- | null | null | 376.99899 | 15 | null | null | 9 | 273 | 0.090482 | COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br | 0.113855 | [
"COC(=O)CN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"COC(=O)CN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C(=O)O)N1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(C1CO1)N2C(=O)C(=CN(C2=O)COC(=O)C)Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CCC2CO2)Br",
"CC(=O)OCN1C=C(C(=O)N(C1=O)CC2COC2)Br",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"C1=CC(=O)N(C=C... | [
0.11385498940944672,
0.10843957960605621,
0.10784585773944855,
0.10712552070617676,
0.10294423997402191,
0.0987192764878273,
0.09146898239850998,
0.0905357375741005,
0.0904822126030922,
0.08925545960664749,
0.08769193291664124,
0.08643240481615067,
0.0859028622508049,
0.0848303884267807,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,395 | test | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [M+FA]- | null | null | 376.99899 | 20 | null | null | 68 | 273 | 0.083946 | CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr | 0.11908 | [
"CC(=O)OCCOCN1C=C(C(=O)NC1=O)C=CBr",
"CCC(C(=O)O)N1C(=C(C(=O)N(C1=O)C)C=O)CBr",
"CCOC(=O)COCN1C=C(C(=O)NC1=O)C=CBr",
"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCCCBr",
"CCCONC(=O)C1=CC(=CN(C1=O)CC(=O)O)Br",
"COCCC(C(=O)O)NC(=O)C1=CNC(=O)C(=C1)Br",
"C1=CC(=O)N(C=C1Br)CC(=O)NCCC(C(=O)O)O",
"CC(C(=O)O)N1... | [
0.11907972395420074,
0.11905445158481598,
0.11599992215633392,
0.10840606689453125,
0.10774601250886917,
0.10546524077653885,
0.10534477978944778,
0.1044221743941307,
0.10428772866725922,
0.10398311167955399,
0.10314600169658661,
0.10297863185405731,
0.10171514004468918,
0.1015744805335998... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,396 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M-H]- | null | null | 289.09178 | 20 | null | null | 273 | 416 | 0.081022 | C1COCCN1C2=CC(=O)N3CC(NC3=N2)C(F)(F)F | 0.154507 | [
"C1COCCN1C2=CC(=O)N3CC(NC3=N2)C(F)(F)F",
"CC(C)N1C(=O)C2=C(N=CN2CC(F)(F)F)N(C1=O)C",
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C1CC1C2=CN(N=N2)C3CN(C3)C(=O)OCC(F)(F)F",
"CN1CCN(CC1)C2=NC=C(C(=N2)C(F)(F)F)C(=O)O",
"C1COCCN1N2C(CN3C2=NC=CC3=O)C(F)(F)F",
"CN(CC1=CC(=O)N2C(=N1)C=CN2)CC(C(F)(F)F)O",
"CC... | [
0.15450698137283325,
0.1522877812385559,
0.15130318701267242,
0.14822444319725037,
0.14562498033046722,
0.14498043060302734,
0.14458206295967102,
0.14390572905540466,
0.14360959827899933,
0.14292702078819275,
0.1414526402950287,
0.14043548703193665,
0.13966168463230133,
0.13947172462940216... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,397 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M-H]- | null | null | 289.09178 | 20 | null | null | 271 | 416 | 0.0814 | C1COCCN1C2=CC(=O)N3CC(NC3=N2)C(F)(F)F | 0.152107 | [
"C1COCCN1C2=CC(=O)N3CC(NC3=N2)C(F)(F)F",
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C)N1C(=O)C2=C(N=CN2CC(F)(F)F)N(C1=O)C",
"C1CC1C2=CN(N=N2)C3CN(C3)C(=O)OCC(F)(F)F",
"CN1CCN(CC1)C2=NC=C(C(=N2)C(F)(F)F)C(=O)O",
"C1COCCN1N2C(CN3C2=NC=CC3=O)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"CN... | [
0.1521073877811432,
0.14907142519950867,
0.14830060303211212,
0.14558947086334229,
0.14341872930526733,
0.14230330288410187,
0.14219674468040466,
0.14197716116905212,
0.14163513481616974,
0.14076490700244904,
0.1395518034696579,
0.13902924954891205,
0.13810144364833832,
0.1364116370677948,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,398 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M-H]- | null | null | 289.09178 | 60 | null | null | 41 | 416 | 0.108041 | C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F | 0.146335 | [
"C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F",
"C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=NC=CNC2=O",
"C1CNC(=O)CN(C1)C(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CN(CCNC1=O)C(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1C(=O)NCCN1C(=O)CN2C=CC(=N2)C(F)(F)F",
"CN1C=C(N=C1... | [
0.14633505046367645,
0.1453649252653122,
0.12810760736465454,
0.12645770609378815,
0.125419020652771,
0.12534859776496887,
0.1237054392695427,
0.12355656176805496,
0.12139672040939331,
0.12135903537273407,
0.11881989240646362,
0.11828439682722092,
0.1180884912610054,
0.11590935289859772,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,399 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M-H]- | null | null | 289.09178 | 20 | null | null | 258 | 416 | 0.027319 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.087738 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"C1CC1C2=CN(N=N2)C3CN(C3)C(=O)OCC(F)(F)F",
"C1CC1C2C(CCO2)C(=O)NC3=NNC(=N3)C(F)(F)F",
"CC(C)N1C(=O)C2=C(N=C(N2C)C(F)(F)F)N(C1=O)C",
"C1CC1C2=NN=C(O2)NC3CCC(NC3=O)C(F)(F)F",... | [
0.08773801475763321,
0.08029545843601227,
0.0791761577129364,
0.07883567363023758,
0.07773269712924957,
0.07771815359592438,
0.07623934745788574,
0.07460082322359085,
0.07429341226816177,
0.07335533201694489,
0.07304975390434265,
0.07277479767799377,
0.07231933623552322,
0.0706696659326553... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,400 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M-H]- | null | null | 289.09178 | 45 | null | null | 176 | 416 | 0.117292 | C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO | 0.164897 | [
"C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO",
"C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"CC1=NC(=CN=C1N2CCN(CC2)C(=O)O)C(F)(F)F",
"CN(C)CC1=C2NC(=O)C(=C(N2N=C1)O)CC(F)(F)F",
"C1COCCN1C2=NC=NC(=C2)C(=O)NCC(F)(F)F",
"CC(CO)(CO)NC1=NC=CN2C1=CC(=N2)C(F)(F)F",
"CN1C=C(N=C1... | [
0.16489726305007935,
0.1620124876499176,
0.15500472486019135,
0.15330299735069275,
0.1527986377477646,
0.15272998809814453,
0.15193098783493042,
0.14976991713047028,
0.14853669703006744,
0.14811182022094727,
0.1470050811767578,
0.14697128534317017,
0.14602187275886536,
0.14546769857406616,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,401 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M-H]- | null | null | 289.09178 | 60 | null | null | 45 | 416 | 0.108216 | C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F | 0.145191 | [
"C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F",
"C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=NC=CNC2=O",
"C1CNC(=O)CN(C1)C(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CN(CCNC1=O)C(=O)CN2C=CC(=N2)C(F)(F)F",
"CN1C=C(N=C1)C(=O)NC2CCN(C2=O)CC(F)(F)F",
"CC1C(=O)NCC... | [
0.14519093930721283,
0.14510779082775116,
0.12874215841293335,
0.12598194181919098,
0.12537501752376556,
0.1252497434616089,
0.12380793690681458,
0.12366421520709991,
0.12231294810771942,
0.12099874019622803,
0.11880169808864594,
0.11867755651473999,
0.11819110065698624,
0.1161455810070037... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,402 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M-H]- | null | null | 289.09178 | 20 | null | null | 258 | 416 | 0.027319 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.087738 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"C1CC1C2=CN(N=N2)C3CN(C3)C(=O)OCC(F)(F)F",
"C1CC1C2C(CCO2)C(=O)NC3=NNC(=N3)C(F)(F)F",
"CC(C)N1C(=O)C2=C(N=C(N2C)C(F)(F)F)N(C1=O)C",
"C1CC1C2=NN=C(O2)NC3CCC(NC3=O)C(F)(F)F",... | [
0.08773801475763321,
0.08029545843601227,
0.0791761577129364,
0.07883567363023758,
0.07773269712924957,
0.07771815359592438,
0.07623934745788574,
0.07460082322359085,
0.07429341226816177,
0.07335533201694489,
0.07304975390434265,
0.07277479767799377,
0.07231933623552322,
0.0706696659326553... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,403 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M-H]- | null | null | 289.09178 | 45 | null | null | 176 | 416 | 0.117292 | C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO | 0.164897 | [
"C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO",
"C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"CC1=NC(=CN=C1N2CCN(CC2)C(=O)O)C(F)(F)F",
"CN(C)CC1=C2NC(=O)C(=C(N2N=C1)O)CC(F)(F)F",
"C1COCCN1C2=NC=NC(=C2)C(=O)NCC(F)(F)F",
"CC(CO)(CO)NC1=NC=CN2C1=CC(=N2)C(F)(F)F",
"CN1C=C(N=C1... | [
0.16489651799201965,
0.16201311349868774,
0.15500205755233765,
0.15330293774604797,
0.15279757976531982,
0.15272976458072662,
0.15193107724189758,
0.14977054297924042,
0.14854015409946442,
0.14810986816883087,
0.14700469374656677,
0.14697180688381195,
0.1460230052471161,
0.1454658210277557... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,404 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+Cl]- | null | null | 325.06846 | 20 | null | null | 288 | 416 | 0.074252 | C1COCCN1C2=CC(=O)N3CC(NC3=N2)C(F)(F)F | 0.157603 | [
"C1COCCN1C2=CC(=O)N3CC(NC3=N2)C(F)(F)F",
"CC(C)N1C(=O)C2=C(N=CN2CC(F)(F)F)N(C1=O)C",
"C1CC1C2=CN(N=N2)C3CN(C3)C(=O)OCC(F)(F)F",
"C1COCCN1N2C(CN3C2=NC=CC3=O)C(F)(F)F",
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C)N1C2=C(N=C1C(F)(F)F)N(C(=O)N(C2=O)C)C",
"CN(CC1=CC(=O)N2C(=N1)C=CN2)CC(C(F)(F)F)O",
"... | [
0.15760284662246704,
0.15641562640666962,
0.15548530220985413,
0.15061132609844208,
0.14941059052944183,
0.1474183052778244,
0.14701949059963226,
0.14608684182167053,
0.1459815353155136,
0.14593757688999176,
0.14532579481601715,
0.14461246132850647,
0.14457619190216064,
0.14242896437644958... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,405 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+Cl]- | null | null | 325.06846 | 20 | null | null | 286 | 416 | 0.043399 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.115774 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C)N1C(=O)C2=C(N=C(N2C)C(F)(F)F)N(C1=O)C",
"CC(C)N1C(=O)C2=C(N=CN2CC(F)(F)F)N(C1=O)C",
"C1COCCN1C2=CC(=O)N3CC(NC3=N2)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"C1CC1C2=CN(N=N2)C3CN(C3)C(=O)OCC(F)(F)F"... | [
0.11577393114566803,
0.10850059241056442,
0.10764365643262863,
0.10703732073307037,
0.10591152310371399,
0.1052919402718544,
0.10445339232683182,
0.10293634235858917,
0.10162157565355301,
0.1010202094912529,
0.10018546879291534,
0.10001319646835327,
0.09977278858423233,
0.09926817566156387... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,406 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+Cl]- | null | null | 325.06846 | 60 | null | null | 37 | 416 | 0.102548 | C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO | 0.136351 | [
"C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO",
"C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"CC1C(=O)NCCN1C(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CNC(=O)CN(C1)C(=O)CN2C=CC(=N2)C(F)(F)F",
"CN1C=C(N=C1)C(=O)NC2CCN(C2=O)CC(F)(F)F",
"CC1=NC(=CN=C1N2CCN(CC2)C(=O)O)C(F)(F)F",
"C1CN(CCNC... | [
0.13635092973709106,
0.13492123782634735,
0.12521284818649292,
0.11948514729738235,
0.1191968098282814,
0.11898116767406464,
0.1160423755645752,
0.11526273190975189,
0.11115621030330658,
0.11097394675016403,
0.11053466796875,
0.10980092734098434,
0.10979092121124268,
0.10928472131490707,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,407 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+Cl]- | null | null | 325.06846 | 15 | null | null | 274 | 416 | 0.011645 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.07149 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C1CC1C2C(CCO2)C(=O)NC3=NNC(=N3)C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C)N1C(=O)C2=C(N=C(N2C)C(F)(F)F)N(C1=O)C",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"C1CC1C2=CN(N=N2)C3CN(C3)C(=O)OCC(F)(F)F",
"C1CC1C2=NN=C(O2)NC3CCC(NC3=O)C(F)(F)F",... | [
0.07149022817611694,
0.06430646032094955,
0.06363148987293243,
0.0635107010602951,
0.0632912665605545,
0.06321480870246887,
0.0625251829624176,
0.061666980385780334,
0.061526622623205185,
0.06051478907465935,
0.05903657525777817,
0.05857435613870621,
0.05784056335687637,
0.0577884502708911... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,408 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+Cl]- | null | null | 325.06846 | 20 | null | null | 271 | 416 | 0.01239 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.068907 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C1CC1C2C(CCO2)C(=O)NC3=NNC(=N3)C(F)(F)F",
"C1CC1C2=CN(N=N2)C3CN(C3)C(=O)OCC(F)(F)F",
"C1CC1C2=NN=C(O2)NC3CCC(NC3=O)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"C1CCC(C1)NC(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
... | [
0.06890679150819778,
0.06504043936729431,
0.06263891607522964,
0.06238183751702309,
0.06202095001935959,
0.061655230820178986,
0.05990172550082207,
0.05979430302977562,
0.05939263850450516,
0.05840659514069557,
0.05837559327483177,
0.056403398513793945,
0.05624937266111374,
0.0558339357376... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,409 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+FA]- | null | null | 335.09726 | 20 | null | null | 256 | 416 | 0.099545 | C1COCCN1C2=CC(=O)N3CC(NC3=N2)C(F)(F)F | 0.163769 | [
"C1COCCN1C2=CC(=O)N3CC(NC3=N2)C(F)(F)F",
"CC(C)N1C(=O)C2=C(N=CN2CC(F)(F)F)N(C1=O)C",
"C1COCCN1N2C(CN3C2=NC=CC3=O)C(F)(F)F",
"CN(C)CC1=C2NC(=O)C(=C(N2N=C1)O)CC(F)(F)F",
"CN1CCN(CC1)C2=NC=C(C(=N2)C(F)(F)F)C(=O)O",
"CN(CC1=CC(=O)N2C(=N1)C=CN2)CC(C(F)(F)F)O",
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C... | [
0.16376861929893494,
0.15948320925235748,
0.158253014087677,
0.1572161614894867,
0.15708638727664948,
0.1570051610469818,
0.15643148124217987,
0.1553449034690857,
0.15466518700122833,
0.15414483845233917,
0.15235422551631927,
0.15216271579265594,
0.1520586758852005,
0.1516568660736084,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,410 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+FA]- | null | null | 335.09726 | 20 | null | null | 242 | 416 | 0.064458 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.120418 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"C1COCCN1C2=CC(=O)N3CC(NC3=N2)C(F)(F)F",
"CC1C(=O)NCCN1C(=O)CN2C=CC(=N2)C(F)(F)F",
"CC(C)N1C(=CC=N1)N2C(=O)C(NC2=O)CC(F)(F)F",
"CN1CCN(CC1)C2=NC=C(C(=N2)C(F)(F)F)C(=O)O",
... | [
0.12041811645030975,
0.11522567272186279,
0.11267659813165665,
0.11140620708465576,
0.11129800230264664,
0.11006420105695724,
0.10931806266307831,
0.10841476172208786,
0.10806877911090851,
0.10664643347263336,
0.10647466778755188,
0.10604967176914215,
0.10542981326580048,
0.105378895998001... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,411 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+FA]- | null | null | 335.09726 | 60 | null | null | 58 | 416 | 0.103107 | C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F | 0.144697 | [
"C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F",
"C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"C1CNC(=O)CN(C1)C(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CN(CCNC1=O)C(=O)CN2C=CC(=N2)C(F)(F)F",
"CN1C=C(N=C1)C(=O)NC2CCN(C2=O)CC(F)(F)F",
"CC1C(=O)NCCN1C(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CN(CCN1... | [
0.14469729363918304,
0.14265917241573334,
0.12542638182640076,
0.12349100410938263,
0.12263660877943039,
0.12238476425409317,
0.1221562847495079,
0.12189110368490219,
0.11841171979904175,
0.11746589839458466,
0.1164921298623085,
0.11484729498624802,
0.11409768462181091,
0.11337285488843918... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,412 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+FA]- | null | null | 335.09726 | 15 | null | null | 192 | 416 | 0.025468 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.072004 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"C1CC1C2C(CCO2)C(=O)NC3=NNC(=N3)C(F)(F)F",
"CC(=O)CC(=O)N1CCN2C(=NN=C2C(CF)(F)F)C1",
"C1CCC(C1)NC(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"CC(=O)N1CCN(CC1)C(=O)N2C=C(C=N2)C(F)(F)F",... | [
0.07200368493795395,
0.06669334322214127,
0.06604140251874924,
0.06339170038700104,
0.06156112998723984,
0.060904361307621,
0.060892000794410706,
0.06048991158604622,
0.060058508068323135,
0.05996803566813469,
0.05955126881599426,
0.059400998055934906,
0.059260543435811996,
0.0581092163920... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,413 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+FA]- | null | null | 335.09726 | 20 | null | null | 190 | 416 | 0.025399 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.069618 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"C1CC1C2C(CCO2)C(=O)NC3=NNC(=N3)C(F)(F)F",
"CC(=O)CC(=O)N1CCN2C(=NN=C2C(CF)(F)F)C1",
"CC(=O)N1CCN(CC1)C(=O)N2C=C(C=N2)C(F)(F)F",
"C1CCC(C1)NC(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",... | [
0.06961777806282043,
0.06507730484008789,
0.06419714540243149,
0.06301730871200562,
0.06044962629675865,
0.05978614464402199,
0.059592004865407944,
0.059550508856773376,
0.05934716761112213,
0.059011127799749374,
0.05887287110090256,
0.058287717401981354,
0.057801470160484314,
0.0574851818... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,414 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M-H]- | null | null | 289.09178 | 20 | null | null | 200 | 416 | 0.060694 | C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO | 0.120679 | [
"C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"CC1C(=O)NCCN1C(=O)CN2C=CC(=N2)C(F)(F)F",
"CC(=O... | [
0.12067902833223343,
0.12061280012130737,
0.114779993891716,
0.11327279359102249,
0.11099272966384888,
0.11032595485448837,
0.10977716743946075,
0.10973694920539856,
0.10677371919155121,
0.10655342787504196,
0.10643114894628525,
0.10500191152095795,
0.10164187848567963,
0.1015712171792984,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,415 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M-H]- | null | null | 289.09178 | 20 | null | null | 139 | 416 | 0.055952 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.107328 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"CC(=O)CC(=O)N1CCN2C(=NN=C2C(CF)(F)F)C1",
"CC1C(=O)NCCN1C(=O)CN2C=CC(=N2)C(F)(F)F",
"CC(C)N1C(=O)C2=C(N=C(N2C)C(F)(F)F)N(C1=O)C",
... | [
0.10732807219028473,
0.10061811655759811,
0.10042841732501984,
0.09847559034824371,
0.09824968874454498,
0.09258352220058441,
0.08923628181219101,
0.08874227851629257,
0.088249571621418,
0.08799409866333008,
0.08754269778728485,
0.08686605840921402,
0.08663678914308548,
0.08622454106807709... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,416 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M-H]- | null | null | 289.09178 | 60 | null | null | 160 | 416 | 0.050436 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.10625 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"CC(=O)CC(=O)N1CCN2C(=NN=C2C(CF)(F)F)C1",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO",
"CC1C(=O)NCCN1C(=O)CN2C=CC(=N2)C(F)(F)F",
"C... | [
0.10625017434358597,
0.10492296516895294,
0.09993702173233032,
0.09959972649812698,
0.09796890616416931,
0.09436669200658798,
0.09071169793605804,
0.08839302510023117,
0.08784200251102448,
0.08759169280529022,
0.08722275495529175,
0.0869322344660759,
0.08656071126461029,
0.0865443795919418... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,417 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M-H]- | null | null | 289.09178 | 20 | null | null | 4 | 416 | 0.076205 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.08824 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1",
"CC(C)N1C(=O)C2=C(N=C(N2C)C(F)(F)F)N(C1=O)C",
"CCCN1C(=O)C2=C(N=C(N2C)C(F)(F)F)N(C1=O)C",
"CC(C)N1C(=CC=N1)N2C(=O)C(NC2=O)CC(F)... | [
0.08823955059051514,
0.0790707916021347,
0.07898279279470444,
0.07620488852262497,
0.07591785490512848,
0.07133443653583527,
0.07037162035703659,
0.06989164650440216,
0.06972257792949677,
0.06882761418819427,
0.06865297257900238,
0.06787402927875519,
0.06724653393030167,
0.0671915933489799... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,418 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M-H]- | null | null | 289.09178 | 45 | null | null | 239 | 416 | 0.04794 | C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F | 0.107037 | [
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO",
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F",
"CC(=O)CC(=O)N1CCN2C(=NN=C2C(CF)(F)F)C1",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"CC1C(=O)NCCN1C(=O)CN2C=CC(=N2)C(F)(F)F",
"CC(C(=O... | [
0.10703685879707336,
0.1061919629573822,
0.10465825349092484,
0.10184400528669357,
0.10049111396074295,
0.10004764795303345,
0.09813421219587326,
0.09806080907583237,
0.09398943185806274,
0.09288974851369858,
0.09095506370067596,
0.09026890248060226,
0.09013443440198898,
0.0900204032659530... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,419 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M-H]- | null | null | 289.09178 | 60 | null | null | 159 | 416 | 0.050618 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.106449 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"CC(=O)CC(=O)N1CCN2C(=NN=C2C(CF)(F)F)C1",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO",
"CC1C(=O)NCCN1C(=O)CN2C=CC(=N2)C(F)(F)F",
"C... | [
0.10644882172346115,
0.10502155125141144,
0.10000066459178925,
0.09974010288715363,
0.09812861680984497,
0.09432382881641388,
0.09070254862308502,
0.08854211121797562,
0.08805044740438461,
0.08772888779640198,
0.08738065510988235,
0.08710645884275436,
0.08661308884620667,
0.086611077189445... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,420 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M-H]- | null | null | 289.09178 | 20 | null | null | 4 | 416 | 0.076124 | CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F | 0.088358 | [
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1",
"CC(C)N1C(=O)C2=C(N=C(N2C)C(F)(F)F)N(C1=O)C",
"CCCN1C(=O)C2=C(N=C(N2C)C(F)(F)F)N(C1=O)C",
"CC(C)N1C(=CC=N1)N2C(=O)C(NC2=O)CC(F)... | [
0.08835798501968384,
0.07914276421070099,
0.07902925461530685,
0.07612361758947372,
0.07602886855602264,
0.07142022252082825,
0.07037311047315598,
0.06986259669065475,
0.06964223831892014,
0.0688403993844986,
0.0685880035161972,
0.06793971359729767,
0.06722618639469147,
0.0672052800655365,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,421 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M-H]- | null | null | 289.09178 | 45 | null | null | 201 | 416 | 0.051589 | C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F | 0.108944 | [
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"CC(=O)CC(=O)N1CCN2C(=NN=C2C(CF)(F)F)C1",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
"C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F",
"CC1C(... | [
0.10894440114498138,
0.1087004691362381,
0.10510456562042236,
0.10294187813997269,
0.10182651877403259,
0.10131865739822388,
0.09798138588666916,
0.097849041223526,
0.09387359768152237,
0.09351561963558197,
0.09343329071998596,
0.09296999871730804,
0.09111820161342621,
0.09036474674940109,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,422 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M+H]+ | null | null | 291.10634 | 20 | null | null | 183 | 416 | 0.109956 | CC1=NC(=CN=C1N2CCN(CC2)C(=O)O)C(F)(F)F | 0.144966 | [
"CC1=NC(=CN=C1N2CCN(CC2)C(=O)O)C(F)(F)F",
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"CN1CCN(CC1)C2=NC=C(C(=N2)C(F)(F)F)C(=O)O",
"CN1C=C(N=C1)C(=O)NC2CCN(C2=O)CC(F)(F)F",
"CN1CC(C(C1=O)C(=O)N)C2=NN(C(=C2)C(F)(F)F)C",
"C1COCCN1C2=CC(=O)N3CC(NC3=N2)C(F)(F)F",
"CC(C(=O)C1CC1)N2C=C(N=N2)CNC(=O)C(F)(F)F",
... | [
0.1449660360813141,
0.14425688982009888,
0.14368145167827606,
0.14266277849674225,
0.14204034209251404,
0.14202195405960083,
0.14131589233875275,
0.14013472199440002,
0.139345183968544,
0.13930456340312958,
0.13890387117862701,
0.13835425674915314,
0.13780827820301056,
0.13776853680610657,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,423 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M+H]+ | null | null | 291.10634 | 20 | null | null | 212 | 416 | 0.099225 | C1CN(CCNC1=O)C(=O)CN2C=CC(=N2)C(F)(F)F | 0.1335 | [
"C1CN(CCNC1=O)C(=O)CN2C=CC(=N2)C(F)(F)F",
"CN1C=C(N=C1)C(=O)NC2CCN(C2=O)CC(F)(F)F",
"C1CNC(=O)CN(C1)C(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CCNC(=O)C(C1)NC(=O)C2=NNC(=C2)C(F)(F)F",
"CC1=NC(=CN=C1N2CCN(CC2)C(=O)O)C(F)(F)F",
"C1CC(=O)NCC1NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CNC2C1N(C(=O)C2)CCC3=NOC(=N3)C(F)(F)F",
"CC... | [
0.13350041210651398,
0.13347183167934418,
0.1318020522594452,
0.13136233389377594,
0.13125431537628174,
0.12987729907035828,
0.1296684741973877,
0.1290372759103775,
0.1280493438243866,
0.1271161437034607,
0.12709090113639832,
0.12657031416893005,
0.1260211169719696,
0.12573178112506866,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,424 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M+H]+ | null | null | 291.10634 | 60 | null | null | 234 | 416 | 0.087015 | C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO | 0.140826 | [
"C1=CN2C(=CC(=N2)C(F)(F)F)C(=N1)NCCOCCO",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"CN1C=C(N=C1)C(=O)NC2CCN(C2=O)CC(F)(F)F",
"CC1=NC(=CN=C1N2CCN(CC2)C(=O)O)C(F)(F)F",
"C1C2=NC=CN=C2NC(=N1)COCCOCC(F)(F)F",
"C1CNC(=O)CN(C1)C(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1C(=O)NCCN1C(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CN(CCNC... | [
0.14082585275173187,
0.13694457709789276,
0.1366535723209381,
0.13640472292900085,
0.1361740082502365,
0.1339837610721588,
0.13392329216003418,
0.13164149224758148,
0.13066533207893372,
0.1282992959022522,
0.12723331153392792,
0.12679770588874817,
0.12625965476036072,
0.12584970891475677,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,425 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M+H]+ | null | null | 291.10634 | 30 | null | null | 212 | 416 | 0.053902 | C1CN(CCN1CC(F)(F)F)C(=O)C2=NC=CNC2=O | 0.104215 | [
"C1CN(CCN1CC(F)(F)F)C(=O)C2=NC=CNC2=O",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=NNC(=O)C=C2",
"C1CNC2C1N(C(=O)C2)CCC3=NOC(=N3)C(F)(F)F",
"C1CCNC(=O)C(C1)NC(=O)C2=NNC(=C2)C(F)(F)F",
"C1CN(CCNC1=O)C(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC(=NC(=N1)N2CCOC(C2)C(=O)N)C(F)(F)F",
"C1CN(CCC1(C(F)(F)F)O)C(=O)NC2=NC=NC=C2",
"CN1C... | [
0.10421497374773026,
0.10041540116071701,
0.09815104305744171,
0.09595111012458801,
0.09400084614753723,
0.0912952646613121,
0.0902031734585762,
0.08897814154624939,
0.0888374075293541,
0.08662842959165573,
0.08662166446447372,
0.08574409782886505,
0.08564036339521408,
0.08557996153831482,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,426 | test | NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1 | [M+H]+ | null | null | 291.10634 | 20 | null | null | 67 | 416 | 0.09053 | C1CNC2C1N(C(=O)C2)CCC3=NOC(=N3)C(F)(F)F | 0.115695 | [
"C1CNC2C1N(C(=O)C2)CCC3=NOC(=N3)C(F)(F)F",
"C1CCNC(=O)C(C1)NC(=O)C2=NNC(=C2)C(F)(F)F",
"C1CN(CCNC1=O)C(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC2(C1CN(C2)C(=O)NC3=NC(=CO3)C(F)(F)F)N",
"C1CC(=O)NCC1NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CN1CC(CC1=O)CNC(=O)C2=NNC(=C2)C(F)(F)F",
"CN1C(=NC=N1)NC(=O)C2C3CCC(C2C(F)(F)F)O3",
"... | [
0.11569499969482422,
0.10909358412027359,
0.104404516518116,
0.10415567457675934,
0.1032237559556961,
0.10280713438987732,
0.10244907438755035,
0.10205107927322388,
0.10029108822345734,
0.10006754845380783,
0.09999193251132965,
0.09902816265821457,
0.09880375862121582,
0.0987241193652153,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,427 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+H]+ | null | null | 291.10634 | 20 | null | null | 1 | 416 | 0.102477 | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | 0.102477 | [
"O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1",
"COCCN1CC(=O)CC(=C1)C2=NNC(=N2)C(F)(F)F",
"CC1=NN(C(=C1)C(=O)N2C(CC(=C)N2)(C(F)(F)F)O)C",
"C1COCCN1C2=C(N=CC(=C2)C(F)(F)F)C(=N)ON",
"C1CC1NC2=CC(=O)N(N=C2)CC(=O)NCC(F)(F)F",
"CCCCN1C2=C(C(=O)N(C1=O)C)NC(=N2)C(F)(F)F",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
... | [
0.10247747600078583,
0.09357044100761414,
0.08953207731246948,
0.08845600485801697,
0.08703526854515076,
0.08649905025959015,
0.08577609807252884,
0.08481384068727493,
0.08429933339357376,
0.08310703933238983,
0.08289431035518646,
0.08133865147829056,
0.08079744875431061,
0.080454632639884... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,428 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+H]+ | null | null | 291.10634 | 20 | null | null | 1 | 416 | 0.106904 | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | 0.106904 | [
"O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1",
"COCCN1CC(=O)CC(=C1)C2=NNC(=N2)C(F)(F)F",
"CC1=NN(C(=C1)C(=O)N2C(CC(=C)N2)(C(F)(F)F)O)C",
"CC1(CC=CC1)NC(=O)NCC2=NC(=NO2)C(F)(F)F",
"CC1=C(C(=NN1)C(=O)NNC(=O)C2CCC2)C(F)(F)F",
"C1CC1NC2=CC(=O)N(N=C2)CC(=O)NCC(F)(F)F",
"C1COCCN1C2=C(N=CC(=C2)C(F)(F)F)C(=N)ON",
... | [
0.10690409690141678,
0.09428755939006805,
0.08863416314125061,
0.08511098474264145,
0.0839356854557991,
0.0832676887512207,
0.08317842334508896,
0.08179748058319092,
0.0816011130809784,
0.08101323992013931,
0.0800265222787857,
0.07911605387926102,
0.07908779382705688,
0.07898072898387909,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,429 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+H]+ | null | null | 291.10634 | 60 | null | null | 15 | 416 | 0.059773 | CC(C)N1C(=O)C2=C(N=CN2CC(F)(F)F)N(C1=O)C | 0.083467 | [
"CC(C)N1C(=O)C2=C(N=CN2CC(F)(F)F)N(C1=O)C",
"CC(C)N1C(=O)C2=C(N=C(N2C)C(F)(F)F)N(C1=O)C",
"CC(C(=O)N1CCCC1)N2C=C(N=N2)C(=O)C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=C(N=N2)C(=O)C(F)(F)F",
"CCCCN1C2=C(C(=O)N(C1=O)C)NC(=N2)C(F)(F)F",
"C1CC2=NN(C(=O)C=C2NC1)CC(=O)NCC(F)(F)F",
"CCCN1C(=O)C2=C(N=C(N2C)C(F)(F)F)N(C1=O)... | [
0.0834665596485138,
0.08273729681968689,
0.08128917962312698,
0.07506643235683441,
0.07319390773773193,
0.07023803144693375,
0.06930630654096603,
0.06513321399688721,
0.06409616768360138,
0.06373634189367294,
0.06273474544286728,
0.062322214245796204,
0.06025926396250725,
0.060107342898845... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,430 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+H]+ | null | null | 291.10634 | 30 | null | null | 1 | 416 | 0.107364 | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | 0.107364 | [
"O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=NNC(=O)C=C2",
"CC1(CC=CC1)NC(=O)NCC2=NC(=NO2)C(F)(F)F",
"CC1=CC(=NN1)NC(=O)C2CC(=O)N(C2)CC(F)(F)F",
"CC1=NC(=NO1)C(=O)NCC23CC2(CNC3)C(F)(F)F",
"COCCN1CC(=O)CC(=C1)C2=NNC(=N2)C(F)(F)F",
"CC1=C(C(=NN1)C(=O)NNC(=O)C2CCC2)C(F)(F)F",
"... | [
0.10736405849456787,
0.09919030964374542,
0.09468091279268265,
0.09186062216758728,
0.08904728293418884,
0.08820854127407074,
0.08638110756874084,
0.08607837557792664,
0.0852522999048233,
0.08360753953456879,
0.08341511338949203,
0.08223402500152588,
0.08156782388687134,
0.0807743519544601... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,431 | test | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | [M+H]+ | null | null | 291.10634 | 20 | null | null | 1 | 416 | 0.102688 | O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1 | 0.102688 | [
"O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=NNC(=O)C=C2",
"CC1(CC=CC1)NC(=O)NCC2=NC(=NO2)C(F)(F)F",
"CC1=CC(=NN1)NC(=O)C2CC(=O)N(C2)CC(F)(F)F",
"C1C(CN(C1=O)CC(F)(F)F)C(=O)NCC2=CC=NN2",
"COCCN1CC(=O)CC(=C1)C2=NNC(=N2)C(F)(F)F",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=NC=CNC2=O",
"CC1=N... | [
0.1026884987950325,
0.09845849871635437,
0.08924072235822678,
0.08893990516662598,
0.08552225679159164,
0.08536344766616821,
0.08383405208587646,
0.08308039605617523,
0.0819079652428627,
0.08106835186481476,
0.08093950897455215,
0.08089882135391235,
0.07960852235555649,
0.07938788086175919... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,432 | test | CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O | [M-H]- | null | null | 250.08333 | 20 | null | null | 1,731 | 3,434 | 0.035482 | CC(=O)C1(C2=NC(=O)C(N2C1=O)N(C)C)C(=O)C | 0.104534 | [
"CC(=O)C1(C2=NC(=O)C(N2C1=O)N(C)C)C(=O)C",
"CC1C2NN3C=CC(=O)C(=C3C(=O)N2CCO1)O",
"C1COCCN1N2C(=N)C(OC2=O)C3=CC=CO3",
"C1C(OC(C1O)C2=CC=C3N2N=CNC3=O)CO",
"CC1=C(C2=C(N1)N(C(=O)N(C2=O)C)C)CC(=O)O",
"CC(C1C=NC2=C1C(=O)N(C(=O)N2C)C)C(=O)O",
"CC1CN2C(CO1)NN3C=CC(=O)C(=C3C2=O)O",
"COC1=C(C=C(C=C1)C2NC(=O)NC... | [
0.10453395545482635,
0.10332223773002625,
0.10037564486265182,
0.09856202453374863,
0.09716345369815826,
0.09396480023860931,
0.09271708130836487,
0.09186777472496033,
0.09161492437124252,
0.09159736335277557,
0.09150971472263336,
0.09133976697921753,
0.0910569578409195,
0.0910343974828720... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,433 | test | CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O | [M-H]- | null | null | 250.08333 | 20 | null | null | 2,739 | 3,434 | 0.013069 | C1CN(C1)N2N(O2)OCOC(=O)C3=CC=CC=C3 | 0.134014 | [
"C1CN(C1)N2N(O2)OCOC(=O)C3=CC=CC=C3",
"C1CC=C2C(=C1)C3CN(N2)C(=O)N3OCC(=O)O",
"CC(C)N1C=C(C=N1)OCC2=CC(=NO2)C(=O)O",
"C1=CC=C2C(=C1)C(=NN2)ON(CCCO)C(=O)O",
"C1C2C1C3C(CC2O3)C(=O)OCC4=NNC(=O)N4",
"CC(C)N1C(=CC=N1)C(=O)ON2C(=O)CCC2=O",
"C1C(C(OC1N2C=CC(=NC2=O)N)C3C=CO3)O",
"C1C2C1C3C(CC2O3)C(=O)NN4CC(=O... | [
0.13401363790035248,
0.12583188712596893,
0.12503843009471893,
0.12421790510416031,
0.12414310872554779,
0.12212013453245163,
0.12196901440620422,
0.1197161003947258,
0.11817993223667145,
0.11419199407100677,
0.1140943318605423,
0.11378616839647293,
0.11367142200469971,
0.11302904784679413... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,434 | test | CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O | [M-H]- | null | null | 250.08333 | 60 | null | null | 1,461 | 3,434 | 0.07657 | C1COCCN1N2C(=N)C(OC2=O)C3=CC=CO3 | 0.135706 | [
"C1COCCN1N2C(=N)C(OC2=O)C3=CC=CO3",
"COC(=O)CC1=NC(=C(O1)N2CCOCC2)C#N",
"CCOC(=O)C1=NC(=C(O1)N2CCOCC2)C#N",
"CC1(CC1)C2=CC(=NO2)N3C(C(=O)N(C3=O)C)O",
"C=CCOC(=O)N1CCN2C(=C(C=N2)C(=O)O)C1",
"COCCN1C=C2C(=NNC2=O)C(=C1)C(=O)OC",
"C=CCOC(=O)N1CCN2C(=CC(=N2)C(=O)O)C1",
"CC1=C(OC(=N1)CN2C(=O)CCC(=N2)C(=O)O)... | [
0.1357060670852661,
0.13330867886543274,
0.13308459520339966,
0.1320827752351761,
0.12914106249809265,
0.12740758061408997,
0.127329483628273,
0.12443548440933228,
0.12407749891281128,
0.12383578717708588,
0.12308859825134277,
0.12255139648914337,
0.12191629409790039,
0.12170523405075073,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,435 | test | CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O | [M-H]- | null | null | 250.08333 | 30 | null | null | 2,277 | 3,434 | 0.01636 | C1CN(C1)N2N(O2)OCOC(=O)C3=CC=CC=C3 | 0.104922 | [
"C1CN(C1)N2N(O2)OCOC(=O)C3=CC=CC=C3",
"C1=CC=C2C(=C1)C(=NN2)ON(CCCO)C(=O)O",
"CC(C)N1C(=CC=N1)C(=O)ON2C(=O)CCC2=O",
"C1CC=C2C(=C1)C3CN(N2)C(=O)N3OCC(=O)O",
"C1C2C1C3C(CC2O3)C(=O)OCC4=NNC(=O)N4",
"CCOC(=O)C1=COC(=N1)NCC2=NOC(=C2)C",
"C1C(C(OC1N2C=CC(=NC2=O)N)C3C=CO3)O",
"COC1=NN(CN1OC)C(=O)OC2=CC=CC=C2... | [
0.10492247343063354,
0.10369890183210373,
0.09883670508861542,
0.09679830074310303,
0.09469109773635864,
0.09340064972639084,
0.09328716993331909,
0.09134541451931,
0.08969266712665558,
0.08891785144805908,
0.08854476362466812,
0.0883810818195343,
0.08835868537425995,
0.08809202909469604,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,436 | test | CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O | [M-H]- | null | null | 250.08333 | 20 | null | null | 2,217 | 3,434 | 0.012694 | C1CN(C1)N2N(O2)OCOC(=O)C3=CC=CC=C3 | 0.088987 | [
"C1CN(C1)N2N(O2)OCOC(=O)C3=CC=CC=C3",
"C1=CC=C2C(=C1)C(=NN2)ON(CCCO)C(=O)O",
"COC1=NN(CN1OC)C(=O)OC2=CC=CC=C2",
"CCOC(=O)C1=COC(=N1)NCC2=NOC(=C2)C",
"CC(C)N1C(=CC=N1)C(=O)ON2C(=O)CCC2=O",
"COC1=CC(=CC(=C1)NC2=NON=C2OC)OC",
"C1CC1C2=CC(=NO2)C(=O)NC3CN(C3)C(=O)O",
"CC(C1=CC=NC=C1)ONC(=O)C2COC(=O)N2",
... | [
0.08898697793483734,
0.08319631963968277,
0.0823528915643692,
0.08168622851371765,
0.08098846673965454,
0.07895897328853607,
0.07702513784170151,
0.07519126683473587,
0.07480268180370331,
0.07452922314405441,
0.07293816655874252,
0.07275494933128357,
0.07163022458553314,
0.0713348612189292... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,437 | test | CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O | [M-H]- | null | null | 250.08333 | 60 | null | null | 1,461 | 3,434 | 0.075821 | C1COCCN1N2C(=N)C(OC2=O)C3=CC=CO3 | 0.135534 | [
"C1COCCN1N2C(=N)C(OC2=O)C3=CC=CO3",
"COC(=O)CC1=NC(=C(O1)N2CCOCC2)C#N",
"CCOC(=O)C1=NC(=C(O1)N2CCOCC2)C#N",
"CC1(CC1)C2=CC(=NO2)N3C(C(=O)N(C3=O)C)O",
"C=CCOC(=O)N1CCN2C(=C(C=N2)C(=O)O)C1",
"COCCN1C=C2C(=NNC2=O)C(=C1)C(=O)OC",
"C=CCOC(=O)N1CCN2C(=CC(=N2)C(=O)O)C1",
"CN1C2=C(C=CC(=C2)COCC(=O)NN)OC1=O",
... | [
0.13553400337696075,
0.13225002586841583,
0.1320430189371109,
0.13112914562225342,
0.127903550863266,
0.12611696124076843,
0.1258213371038437,
0.12347137928009033,
0.12341030687093735,
0.1230425089597702,
0.1228543221950531,
0.12261703610420227,
0.12182385474443436,
0.12028668820858002,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,438 | test | CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O | [M-H]- | null | null | 250.08333 | 30 | null | null | 2,278 | 3,434 | 0.015555 | C1CN(C1)N2N(O2)OCOC(=O)C3=CC=CC=C3 | 0.104345 | [
"C1CN(C1)N2N(O2)OCOC(=O)C3=CC=CC=C3",
"C1=CC=C2C(=C1)C(=NN2)ON(CCCO)C(=O)O",
"CC(C)N1C(=CC=N1)C(=O)ON2C(=O)CCC2=O",
"C1CC=C2C(=C1)C3CN(N2)C(=O)N3OCC(=O)O",
"C1C2C1C3C(CC2O3)C(=O)OCC4=NNC(=O)N4",
"C1C(C(OC1N2C=CC(=NC2=O)N)C3C=CO3)O",
"CCOC(=O)C1=COC(=N1)NCC2=NOC(=C2)C",
"COC1=NN(CN1OC)C(=O)OC2=CC=CC=C2... | [
0.10434488952159882,
0.10185988247394562,
0.09835308790206909,
0.09688644111156464,
0.0942726880311966,
0.093215212225914,
0.09291373193264008,
0.09095850586891174,
0.08904112130403519,
0.08875507116317749,
0.08858582377433777,
0.08819606900215149,
0.08795029670000076,
0.08776628971099854,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,439 | test | CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O | [M-H]- | null | null | 250.08333 | 20 | null | null | 2,215 | 3,434 | 0.012755 | C1CN(C1)N2N(O2)OCOC(=O)C3=CC=CC=C3 | 0.088956 | [
"C1CN(C1)N2N(O2)OCOC(=O)C3=CC=CC=C3",
"C1=CC=C2C(=C1)C(=NN2)ON(CCCO)C(=O)O",
"COC1=NN(CN1OC)C(=O)OC2=CC=CC=C2",
"CCOC(=O)C1=COC(=N1)NCC2=NOC(=C2)C",
"CC(C)N1C(=CC=N1)C(=O)ON2C(=O)CCC2=O",
"COC1=CC(=CC(=C1)NC2=NON=C2OC)OC",
"C1CC1C2=CC(=NO2)C(=O)NC3CN(C3)C(=O)O",
"CC(C1=CC=NC=C1)ONC(=O)C2COC(=O)N2",
... | [
0.08895561844110489,
0.08315211534500122,
0.0823538526892662,
0.08168269693851471,
0.08103837817907333,
0.07891526073217392,
0.07706885784864426,
0.07522962987422943,
0.07482042908668518,
0.07459158450365067,
0.07302559167146683,
0.07281666994094849,
0.07168503105640411,
0.0713752210140228... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,440 | test | Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1 | [M+H]+ | null | null | 252.09788 | 20 | null | null | 321 | 3,434 | 0.100516 | C=CCOC(=O)N1CCN2C(=C(C=N2)C(=O)O)C1 | 0.129435 | [
"C=CCOC(=O)N1CCN2C(=C(C=N2)C(=O)O)C1",
"C=CCOC(=O)N1CCN2C(=CC(=N2)C(=O)O)C1",
"CC1(CC1)C2=CC(=NO2)N3C(C(=O)N(C3=O)C)O",
"C1CCC(C(C1)N=O)N2C(=O)C=CC(=N2)C(=O)O",
"C1CCN(C1)C(=O)CN2C(=O)C=CC(=N2)C(=O)O",
"C1COCCN1N2C(=N)C(OC2=O)C3=CC=CO3",
"C1COCCC1(C#N)C(=O)N2CC(=O)NC(=O)C2",
"C1CC1N(CCC#N)C(=O)C2CC(=N... | [
0.12943461537361145,
0.12883338332176208,
0.12660157680511475,
0.12557353079319,
0.12202097475528717,
0.12166260182857513,
0.12094432860612869,
0.1203710064291954,
0.12001489847898483,
0.11953776329755783,
0.1192699670791626,
0.11921538412570953,
0.1192084550857544,
0.11869806796312332,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,441 | test | Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1 | [M+H]+ | null | null | 252.09788 | 20 | null | null | 312 | 3,434 | 0.101112 | C=CCOC(=O)N1CCN2C(=CC(=N2)C(=O)O)C1 | 0.127652 | [
"C=CCOC(=O)N1CCN2C(=CC(=N2)C(=O)O)C1",
"C=CCOC(=O)N1CCN2C(=C(C=N2)C(=O)O)C1",
"C1COCCC1(C#N)C(=O)N2CC(=O)NC(=O)C2",
"CC1(CC1)C2=CC(=NO2)N3C(C(=O)N(C3=O)C)O",
"C1CC1C2=CC(=NO2)C(=O)NC3CN(C3)C(=O)O",
"C1CCC(C(C1)N=O)N2C(=O)C=CC(=N2)C(=O)O",
"C1CC1N(CCC#N)C(=O)C2CC(=NO2)C(=O)O",
"C=CCN1C(=O)C(=O)N(C1=O)C... | [
0.1276523768901825,
0.12622125446796417,
0.12555721402168274,
0.12481659650802612,
0.12451981008052826,
0.12398961931467056,
0.12361926585435867,
0.12352514266967773,
0.12315189838409424,
0.12152531743049622,
0.12117107212543488,
0.12048949301242828,
0.12028545886278152,
0.1195946782827377... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,442 | test | Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1 | [M+H]+ | null | null | 252.09788 | 60 | null | null | 252 | 3,434 | 0.098181 | C=CCOC(=O)N1CCN2C(=C(C=N2)C(=O)O)C1 | 0.128244 | [
"C=CCOC(=O)N1CCN2C(=C(C=N2)C(=O)O)C1",
"C=CCOC(=O)N1CCN2C(=CC(=N2)C(=O)O)C1",
"C1C(OC2=CC=CC=C2O1)C(=O)NCC(=O)NN",
"C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O",
"C1COCCN1N2C(=N)C(OC2=O)C3=CC=CO3",
"C1CCC(C(C1)N=O)N2C(=O)C=CC(=N2)C(=O)O",
"C1CCN(C1)C(=O)CN2C(=O)C=CC(=N2)C(=O)O",
"CCCCON1C(=O)C=C(C2=C1N=CNC2=O)O... | [
0.12824365496635437,
0.12323606014251709,
0.12105540186166763,
0.12051475793123245,
0.12012500315904617,
0.11988730728626251,
0.11909791082143784,
0.11894573271274567,
0.11822575330734253,
0.11759105324745178,
0.11730116605758667,
0.11706649512052536,
0.11701574921607971,
0.116928696632385... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,443 | test | Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1 | [M+H]+ | null | null | 252.09788 | 30 | null | null | 228 | 3,434 | 0.099055 | C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O | 0.132699 | [
"C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O",
"C=CCN1C(=O)C(=O)N(C1=O)CC(=O)NC2CC2",
"C1=COC(=C1)C2=NC(=NO2)CNCCCC(=O)O",
"C1COCCC1(C#N)C(=O)N2CC(=O)NC(=O)C2",
"C1CC1C2=CC(=NO2)C(=O)NC3CN(C3)C(=O)O",
"C1=COC(=C1)C2=NOC(=N2)CNCCCC(=O)O",
"C1C(COCO1)C(=NNC(=O)O)C2=CN=CC=C2",
"C1CN(CCN1C(=O)OC2=CC=CC=C2)[N+](=O)[... | [
0.13269919157028198,
0.1314508020877838,
0.13090753555297852,
0.12778936326503754,
0.12385697662830353,
0.12195802479982376,
0.12049060314893723,
0.1194014698266983,
0.11883828788995743,
0.11838849633932114,
0.11820456385612488,
0.11817394196987152,
0.11811056733131409,
0.11805202066898346... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,444 | test | Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1 | [M+H]+ | null | null | 252.09788 | 20 | null | null | 210 | 3,434 | 0.094041 | C1CC1C2=CC(=NO2)C(=O)NC3CN(C3)C(=O)O | 0.12144 | [
"C1CC1C2=CC(=NO2)C(=O)NC3CN(C3)C(=O)O",
"C1CC(C1)C2=NC(=CO2)C(=O)NN3CCOC3=O",
"C1COCCC1(C#N)C(=O)N2CC(=O)NC(=O)C2",
"C1C(COCO1)C(=NNC(=O)O)C2=CN=CC=C2",
"C=CCN1C(=O)C(=O)N(C1=O)CC(=O)NC2CC2",
"C1COC(=O)N1CCOC(=O)NC2=CN=CC=C2",
"C1CN(CCN1C(=O)OC2=CC=CC=C2)[N+](=O)[O-]",
"C1C2COCC2(CN1C(=O)C3=CC=NN3)C(=... | [
0.12144019454717636,
0.11441002786159515,
0.11204623430967331,
0.1117904931306839,
0.11132663488388062,
0.11116364598274231,
0.11113390326499939,
0.11017017811536789,
0.10930837690830231,
0.10894487798213959,
0.10871832072734833,
0.10840384662151337,
0.10835644602775574,
0.1078808605670929... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,445 | test | COc1nc2c(cc1)ncc(=O)n2C(CO)CO | [M+H-H2O]+ | null | null | 234.08732 | 20 | null | null | 263 | 3,434 | 0.093086 | C1CC=C2C(=C1)C3CN(N2)C(=O)N3OCC(=O)O | 0.116602 | [
"C1CC=C2C(=C1)C3CN(N2)C(=O)N3OCC(=O)O",
"C1C2C1C3C(CC2O3)C(=O)NN4CC(=O)NC4=O",
"C1C(C(OC1N2C=CC(=NC2=O)N)C3C=CO3)O",
"CN1C=C(N=C1)CCC(=O)ON2C(=O)CCC2=O",
"C1C2C1C3C(CC2O3)C(=O)OCC4=NNC(=O)N4",
"C1COC2=CC(=NN21)C3CC(=O)CC(N3)C(=O)O",
"C1COC2=NC(=CN21)C3CC(=O)CC(N3)C(=O)O",
"CN1C=C(C(=N1)OC)C(=O)N2CC3CC... | [
0.1166018396615982,
0.11573830991983414,
0.11525829136371613,
0.11492952704429626,
0.11383675783872604,
0.11380802094936371,
0.11330448091030121,
0.11322498321533203,
0.11282732337713242,
0.11205898970365524,
0.11178939044475555,
0.11074516177177429,
0.11067229509353638,
0.1103762537240982... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,446 | test | COc1nc2c(cc1)ncc(=O)n2C(CO)CO | [M+H-H2O]+ | null | null | 234.08732 | 60 | null | null | 342 | 3,434 | 0.102295 | C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O | 0.137159 | [
"C1=COC(=C1)C2=NN=C(O2)CNCCCC(=O)O",
"C1=COC(=C1)C2=NC(=NO2)CNCCCC(=O)O",
"C1CN(C(CN1)C(=O)O)C(=O)C2=CC(=O)NC=C2",
"C1CN(C(CN1)C(=O)O)C(=O)C2=CC=CNC2=O",
"C1CCN(C1)C(=O)CN2C(=O)C=CC(=N2)C(=O)O",
"CC1=C(C=C(O1)CNCCC2=NC=NO2)C(=O)O",
"C1CN(CC(=O)N1)C(=O)CN2C=CC=C2C(=O)O",
"C1CN(C(CN1)C(=O)O)C(=O)C2=CNC(... | [
0.1371593326330185,
0.13143284618854523,
0.13095839321613312,
0.12971290946006775,
0.1291964054107666,
0.12784840166568756,
0.12533675134181976,
0.12511052191257477,
0.12480884790420532,
0.12459439784288406,
0.12441842257976532,
0.12429787963628769,
0.12350344657897949,
0.1232701763510704,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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