sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
505,647 | test | Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1 | [M-H]- | null | null | 314.01624 | 60 | null | null | 102 | 229 | 0.076119 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O | 0.133935 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O",
"CS(=O)(=O)CCC(C(=O)O)N1C(=O)C2=CC=CC=C2S1",
"C1CS(=O)(=O)C2=C1C=CC(=C2)NC(=O)CSCC(=O)O",
"CS(=O)(=O)OCCCN1C2=C(C=C(C=C2)C=O)SC1=O",
"CC1(C(=C(SC2=C1SC(=O)N2)C(=O)OC)C(=O)OC)C",
"CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)CS(=O)C",
"C1=CC=C(C=C1)CSSCC(C(=O)O)NC(=O)C(... | [
0.13393546640872955,
0.12804639339447021,
0.12007616460323334,
0.11955112963914871,
0.11560122668743134,
0.11245069652795792,
0.11001496016979218,
0.10977757722139359,
0.1095866784453392,
0.10937217622995377,
0.10849083214998245,
0.10823848098516464,
0.10811175405979156,
0.1080352663993835... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,648 | test | Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1 | [M-H]- | null | null | 314.01624 | 30 | null | null | 51 | 229 | 0.076437 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O | 0.121998 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O",
"CS(=O)(=O)CCC(C(=O)O)N1C(=O)C2=CC=CC=C2S1",
"CC(CSC)N1C(=O)C2=C(S1(=O)=O)C=C(C=C2)C(=O)O",
"CC1(C(=C(SC2=C1SC(=O)N2)C(=O)OC)C(=O)OC)C",
"CCOC(=O)C1C(=O)C2=C(S1)SC(=C2N)C(=O)OCC",
"CS(=O)(=O)OCCCN1C2=C(C=C(C=C2)C=O)SC1=O",
"C1CS(=O)(=O)C2=C1C=CC(=C2)NC(=O)CSC... | [
0.12199767678976059,
0.12026946246623993,
0.1134299784898758,
0.1085241511464119,
0.10796937346458435,
0.10651952773332596,
0.10517093539237976,
0.1009366512298584,
0.09860067814588547,
0.09794776886701584,
0.09740650653839111,
0.09667972475290298,
0.09637337923049927,
0.09502193331718445,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,649 | test | Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1 | [M-H]- | null | null | 314.01624 | 20 | null | null | 22 | 229 | 0.082045 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O | 0.113543 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O",
"CS(=O)(=O)CCC(C(=O)O)N1C(=O)C2=CC=CC=C2S1",
"CC(CSC)N1C(=O)C2=C(S1(=O)=O)C=C(C=C2)C(=O)O",
"CCOC(=O)C1C(=O)C2=C(S1)SC(=C2N)C(=O)OCC",
"CC1(C(=C(SC2=C1SC(=O)N2)C(=O)OC)C(=O)OC)C",
"C1CS(=O)(=O)C2=C1C=CC(=C2)NC(=O)CSCC(=O)O",
"CS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CSC... | [
0.11354263871908188,
0.1115516647696495,
0.107273168861866,
0.10250887274742126,
0.0992652103304863,
0.09588619321584702,
0.09542760998010635,
0.09402595460414886,
0.09208247065544128,
0.09028899669647217,
0.08803630620241165,
0.08742380142211914,
0.08737927675247192,
0.08708395808935165,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,650 | test | Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1 | [M-H]- | null | null | 314.01624 | 60 | null | null | 101 | 229 | 0.07671 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O | 0.134507 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O",
"CS(=O)(=O)CCC(C(=O)O)N1C(=O)C2=CC=CC=C2S1",
"C1CS(=O)(=O)C2=C1C=CC(=C2)NC(=O)CSCC(=O)O",
"CS(=O)(=O)OCCCN1C2=C(C=C(C=C2)C=O)SC1=O",
"CC1(C(=C(SC2=C1SC(=O)N2)C(=O)OC)C(=O)OC)C",
"CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)CS(=O)C",
"C1=CC=C2C(=C1)C(=CO2)CCNC(=O)CSS(=... | [
0.13450691103935242,
0.12877342104911804,
0.12069400399923325,
0.12033593654632568,
0.11637147516012192,
0.11296217888593674,
0.10997956991195679,
0.10996197164058685,
0.10978241264820099,
0.10941315442323685,
0.10908424854278564,
0.10905244201421738,
0.10899113863706589,
0.108359672129154... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,651 | test | Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1 | [M-H]- | null | null | 314.01624 | 30 | null | null | 51 | 229 | 0.076616 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O | 0.122133 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O",
"CS(=O)(=O)CCC(C(=O)O)N1C(=O)C2=CC=CC=C2S1",
"CC(CSC)N1C(=O)C2=C(S1(=O)=O)C=C(C=C2)C(=O)O",
"CC1(C(=C(SC2=C1SC(=O)N2)C(=O)OC)C(=O)OC)C",
"CCOC(=O)C1C(=O)C2=C(S1)SC(=C2N)C(=O)OCC",
"CS(=O)(=O)OCCCN1C2=C(C=C(C=C2)C=O)SC1=O",
"C1CS(=O)(=O)C2=C1C=CC(=C2)NC(=O)CSC... | [
0.12213332951068878,
0.12045272439718246,
0.11381399631500244,
0.10875038802623749,
0.10829780995845795,
0.10676669329404831,
0.1053597703576088,
0.10107658803462982,
0.09881693124771118,
0.09809837490320206,
0.09774773567914963,
0.0970948338508606,
0.09662377089262009,
0.09535501152276993... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,652 | test | Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1 | [M-H]- | null | null | 314.01624 | 20 | null | null | 23 | 229 | 0.082129 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O | 0.113624 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O",
"CS(=O)(=O)CCC(C(=O)O)N1C(=O)C2=CC=CC=C2S1",
"CC(CSC)N1C(=O)C2=C(S1(=O)=O)C=C(C=C2)C(=O)O",
"CCOC(=O)C1C(=O)C2=C(S1)SC(=C2N)C(=O)OCC",
"CC1(C(=C(SC2=C1SC(=O)N2)C(=O)OC)C(=O)OC)C",
"C1CS(=O)(=O)C2=C1C=CC(=C2)NC(=O)CSCC(=O)O",
"CS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CSC... | [
0.11362398415803909,
0.11165429651737213,
0.10747118294239044,
0.10268165916204453,
0.09940280020236969,
0.09598790854215622,
0.09550127387046814,
0.09417034685611725,
0.09226278960704803,
0.0904180258512497,
0.08812002837657928,
0.08753978461027145,
0.08748935163021088,
0.0872245505452156... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,653 | test | NCC1CCCN1C(=O)c1c(F)cc(Br)cc1 | [M+H]+ | null | null | 301.03463 | 20 | null | null | 1 | 1,016 | 0.141112 | NCC1CCCN1C(=O)c1c(F)cc(Br)cc1 | 0.141112 | [
"NCC1CCCN1C(=O)c1c(F)cc(Br)cc1",
"C1=CC(=C(C(=C1C#N)Br)F)NCCCCCO",
"CC1=C(C=C(C(=O)N1CCCCCF)C#N)Br",
"C1CNCCC1NC(=O)C2=CC(=C(C=C2)F)Br",
"C1CN(CCC1N)C(=O)C2=CC(=C(C=C2)F)Br",
"C1CNCCC1NC(=O)C2=C(C=CC(=C2)F)Br",
"CC(C)(C)C1=C(N2C=C(C=C(C2=N1)Br)F)CO",
"C1CN(CCC1N)C(=O)C2=C(C=CC=C2Br)F",
"CC1CNCCN1C(=... | [
0.14111249148845673,
0.09403707087039948,
0.08477988839149475,
0.08460643887519836,
0.08194830268621445,
0.07933556288480759,
0.07908552885055542,
0.07719376683235168,
0.07700920850038528,
0.0766775980591774,
0.0766722783446312,
0.07633022964000702,
0.07627565413713455,
0.07575563341379166... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,654 | test | NCC1CCCN1C(=O)c1c(F)cc(Br)cc1 | [M+H]+ | null | null | 301.03463 | 20 | null | null | 1 | 1,016 | 0.137397 | NCC1CCCN1C(=O)c1c(F)cc(Br)cc1 | 0.137397 | [
"NCC1CCCN1C(=O)c1c(F)cc(Br)cc1",
"C1=CC(=C(C(=C1C#N)Br)F)NCCCCCO",
"C1CNCCC1NC(=O)C2=CC(=C(C=C2)F)Br",
"CC1=C(C=C(C(=O)N1CCCCCF)C#N)Br",
"C1CN(CCC1N)C(=O)C2=CC(=C(C=C2)F)Br",
"C1CNCCC1NC(=O)C2=C(C=CC(=C2)F)Br",
"CC(C)(C)C1=C(N2C=C(C=C(C2=N1)Br)F)CO",
"C1CN(CCC1N)C(=O)C2=C(C=CC=C2Br)F",
"C1CN(CCC1N)C... | [
0.13739696145057678,
0.08855491876602173,
0.07951191067695618,
0.07862596958875656,
0.07698610424995422,
0.07455113530158997,
0.07366137206554413,
0.07348468899726868,
0.07306253910064697,
0.07262658327817917,
0.07225939631462097,
0.07207712531089783,
0.07155990600585938,
0.071033187210559... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,655 | test | NCC1CCCN1C(=O)c1c(F)cc(Br)cc1 | [M+H]+ | null | null | 301.03463 | 60 | null | null | 1 | 1,016 | 0.149121 | NCC1CCCN1C(=O)c1c(F)cc(Br)cc1 | 0.149121 | [
"NCC1CCCN1C(=O)c1c(F)cc(Br)cc1",
"C1=CC(=C(C(=C1C#N)Br)F)NCCCCCO",
"CC1=C(C=C(C(=O)N1CCCCCF)C#N)Br",
"C1CNCCC1NC(=O)C2=CC(=C(C=C2)F)Br",
"CC(C#N)OCCNCC1=C(C=CC(=C1)Br)F",
"C1CC1CNCC(=O)NC2=C(C=CC=C2Br)F",
"C1CN(CCC1N)C(=O)C2=CC(=C(C=C2)F)Br",
"CC(C)OCCN(C#N)C1=CC(=C(C=C1)F)Br",
"CCN(C1CNC1)C(=O)C2=C... | [
0.14912140369415283,
0.10484901815652847,
0.09096679091453552,
0.0887068659067154,
0.08625470846891403,
0.08485664427280426,
0.08481673151254654,
0.08398832380771637,
0.08315414190292358,
0.08115565776824951,
0.08102409541606903,
0.08058252930641174,
0.07990634441375732,
0.0797322839498519... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,656 | test | NCC1CCCN1C(=O)c1c(F)cc(Br)cc1 | [M+H]+ | null | null | 301.03463 | 30 | null | null | 1 | 1,016 | 0.128713 | NCC1CCCN1C(=O)c1c(F)cc(Br)cc1 | 0.128713 | [
"NCC1CCCN1C(=O)c1c(F)cc(Br)cc1",
"C1=CC(=C(C(=C1C#N)Br)F)NCCCCCO",
"C1CNCCC1NC(=O)C2=CC(=C(C=C2)F)Br",
"CC(C)(C)C1=C(N2C=C(C=C(C2=N1)Br)F)CO",
"C1CN(CCC1N)C(=O)C2=CC(=C(C=C2)F)Br",
"C1CN(CCC1N)C(=O)C2=C(C=C(C=C2)F)Br",
"CC1CNCCN1C(=O)C2=CC(=C(C=C2)F)Br",
"C1CN(CCC1N)C(=O)C2=C(C=CC=C2Br)F",
"C1CNCCC1... | [
0.12871265411376953,
0.0762685090303421,
0.07185009121894836,
0.0713261291384697,
0.07127316296100616,
0.06943587958812714,
0.06916733086109161,
0.06899555027484894,
0.06852757185697556,
0.06716109812259674,
0.06661691516637802,
0.06647773832082748,
0.0663391649723053,
0.06526808440685272,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,657 | test | NCC1CCCN1C(=O)c1c(F)cc(Br)cc1 | [M+H]+ | null | null | 301.03463 | 20 | null | null | 1 | 1,016 | 0.110708 | NCC1CCCN1C(=O)c1c(F)cc(Br)cc1 | 0.110708 | [
"NCC1CCCN1C(=O)c1c(F)cc(Br)cc1",
"CC(C)(C)C1=C(N2C=C(C=C(C2=N1)Br)F)CO",
"CC(=O)C1CCN(CC1)C2=C(C=C(C=N2)Br)F",
"CC1CNCCN1C(=O)C2=C(C=C(C=C2)F)Br",
"CC1CNCCN1C(=O)C2=CC(=C(C=C2)F)Br",
"C1CN(CCC1N)C(=O)C2=C(C=C(C=C2)F)Br",
"C1CNCCC1NC(=O)C2=C(C=C(C=C2)F)Br",
"C1CN(CCC1N)C(=O)C2=C(C=CC=C2Br)F",
"CC1CNC... | [
0.1107078343629837,
0.07144475728273392,
0.06609288603067398,
0.0649050772190094,
0.06462400406599045,
0.06383796781301498,
0.06260448694229126,
0.062268078327178955,
0.06171403452754021,
0.061007823795080185,
0.06098717451095581,
0.06089184433221817,
0.060295622795820236,
0.05938282608985... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,658 | test | Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 | [M+H]+ | null | null | 340.0226 | 45 | null | null | 175 | 188 | 0.019726 | C1CC1C2=NN=C(S2)N3CCC(C3)N4C=C(C=N4)Br | 0.074512 | [
"C1CC1C2=NN=C(S2)N3CCC(C3)N4C=C(C=N4)Br",
"C1=CC(=C(C=C1NCCCN2C=CN=N2)Br)C(=S)N",
"C1CC1C2=NN=C(S2)CN3CC(C3)N4C=C(C=N4)Br",
"CC(C)NCC1=C(N=C2N1C=CS2)N3C=C(C=N3)Br",
"C1CC1C2=NN=C(S2)N3CC(C3)CN4C=C(C=N4)Br",
"CN1CCN(CC1)C2=NC=NC(=N2)C3=CC=C(S3)Br",
"CC1=CC(=CN=C1SC2=NN=NN2C3CCCC3)Br",
"CCC1=C(N=NC(=C1C... | [
0.07451210170984268,
0.06823165714740753,
0.06756535172462463,
0.06733782589435577,
0.06641018390655518,
0.06446027755737305,
0.06357003003358841,
0.06172851473093033,
0.06102313846349716,
0.06076335534453392,
0.0606052428483963,
0.06031370162963867,
0.059551965445280075,
0.058216784149408... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,659 | test | Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 | [M+H]+ | null | null | 340.0226 | 45 | null | null | 171 | 188 | 0.022551 | C1=CC(=C(C=C1NCCCN2C=CN=N2)Br)C(=S)N | 0.068815 | [
"C1=CC(=C(C=C1NCCCN2C=CN=N2)Br)C(=S)N",
"C1CC1C2=NN=C(S2)N3CCC(C3)N4C=C(C=N4)Br",
"CC1=CC(=CN=C1SC2=NN=NN2C3CCCC3)Br",
"CN1CCN(CC1)C2=NC=NC(=N2)C3=CC=C(S3)Br",
"CNCC1=CC(=C(C=C1)SC2=NN=NN2C3CC3)Br",
"C1CC1C2=NC(=CC(=N2)NN)NCC3=CC=C(S3)Br",
"C1CC1C2=NN=C(S2)N3CC(C3)CN4C=C(C=N4)Br",
"C1CC1C2=NN=C(S2)CN3... | [
0.06881488114595413,
0.06776280701160431,
0.06415165960788727,
0.06274110078811646,
0.06224113330245018,
0.061259083449840546,
0.060540638864040375,
0.060468461364507675,
0.06003468111157417,
0.059731803834438324,
0.05886508896946907,
0.05878610163927078,
0.05878213420510292,
0.05838172510... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,660 | test | Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 | [M+H]+ | null | null | 340.0226 | 45 | null | null | 95 | 188 | 0.05387 | C1=CC(=C(C=C1NCCCN2C=CN=N2)Br)C(=S)N | 0.09053 | [
"C1=CC(=C(C=C1NCCCN2C=CN=N2)Br)C(=S)N",
"CC1=CC(=C(C=C1)NC2=CC(=NC(=N2)SC)NN)Br",
"CNCC1=CC(=C(C=C1)SC2=NN=NN2C3CC3)Br",
"CSC1=NC(=CC(=N1)NN)NCC2=CC=CC=C2Br",
"C1=CC(=C(C=C1Br)NCCCN2C=CN=N2)C(=S)N",
"C1=CC(=C(C=C1Br)C(=S)N)NCCCN2C=CN=N2",
"C1=CC(=C(C=C1C(=S)N)Br)NCCCN2C=CN=N2",
"CSC1=NC(=CC(=N1)NN)NCC... | [
0.09053035825490952,
0.08293332159519196,
0.07988131791353226,
0.07966238260269165,
0.07864758372306824,
0.07766421884298325,
0.07752707600593567,
0.07686208188533783,
0.07680567353963852,
0.07583674043416977,
0.07574402540922165,
0.07573453336954117,
0.07316870242357254,
0.072690986096858... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,661 | test | Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 | [M+H]+ | null | null | 340.0226 | 20 | null | null | 168 | 188 | -0.007184 | C1CC1C2=NN=C(S2)N3CCC(C3)N4C=C(C=N4)Br | 0.045733 | [
"C1CC1C2=NN=C(S2)N3CCC(C3)N4C=C(C=N4)Br",
"C1CC1C2=NC(=CC(=N2)NN)NCC3=CC=C(S3)Br",
"CC1=CC(=CN=C1SC2=NN=NN2C3CCCC3)Br",
"CNCC1=CC(=C(C=C1)SC2=NN=NN2C3CC3)Br",
"CCC1=NC(=C(C(=N1)SC2=C(C=CC=N2)Br)C)NN",
"C1CC1C2=NN=C(S2)N3CC(C3)CN4C=C(C=N4)Br",
"C1CC1C2=NN=C(S2)CN3CC(C3)N4C=C(C=N4)Br",
"CC1=C(C(=NC=C1)S... | [
0.045733314007520676,
0.04470955580472946,
0.04294808581471443,
0.03940194100141525,
0.03848131373524666,
0.037525054067373276,
0.0362868532538414,
0.03625892847776413,
0.03587060794234276,
0.03549874946475029,
0.035399243235588074,
0.03529682382941246,
0.03379048779606819,
0.0330781638622... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,662 | test | Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 | [M+H]+ | null | null | 340.0226 | 60 | null | null | 47 | 188 | 0.071009 | C1=CC(=C(C=C1NCCCN2C=CN=N2)Br)C(=S)N | 0.099138 | [
"C1=CC(=C(C=C1NCCCN2C=CN=N2)Br)C(=S)N",
"C1=CC(=C(C=C1C(=S)N)Br)NCCCN2C=CN=N2",
"CSC1=NC(=CC(=N1)NN)NCC2=CC=CC=C2Br",
"C1=CC(=C(C=C1Br)NCCCN2C=CN=N2)C(=S)N",
"CN(C)C1=NC(=NC(=N1)N)CSC2=CC=CC=C2Br",
"CC1=CC(=C(C=C1)NC2=CC(=NC(=N2)SC)NN)Br",
"C1=CC(=C(C=C1Br)C(=S)N)NCCCN2C=CN=N2",
"CNCC1=CC(=C(C=C1)SC2=... | [
0.09913794696331024,
0.08950908482074738,
0.08926798403263092,
0.08904854953289032,
0.08822868019342422,
0.08748993277549744,
0.08677469193935394,
0.08593084663152695,
0.08471470326185226,
0.0843004509806633,
0.08350975811481476,
0.0833999514579773,
0.0827329084277153,
0.08034610748291016,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,663 | test | Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 | [M+H]+ | null | null | 340.0226 | 60 | null | null | 46 | 188 | 0.07188 | C1=CC(=C(C=C1NCCCN2C=CN=N2)Br)C(=S)N | 0.099769 | [
"C1=CC(=C(C=C1NCCCN2C=CN=N2)Br)C(=S)N",
"C1=CC(=C(C=C1C(=S)N)Br)NCCCN2C=CN=N2",
"CSC1=NC(=CC(=N1)NN)NCC2=CC=CC=C2Br",
"C1=CC(=C(C=C1Br)NCCCN2C=CN=N2)C(=S)N",
"CN(C)C1=NC(=NC(=N1)N)CSC2=CC=CC=C2Br",
"CC1=CC(=C(C=C1)NC2=CC(=NC(=N2)SC)NN)Br",
"C1=CC(=C(C=C1Br)C(=S)N)NCCCN2C=CN=N2",
"CNCC1=CC(=C(C=C1)SC2=... | [
0.09976933151483536,
0.09026403725147247,
0.08976587653160095,
0.08968757838010788,
0.08904045820236206,
0.08769266307353973,
0.08741709589958191,
0.08629769831895828,
0.08522819727659225,
0.08501981198787689,
0.08405998349189758,
0.08386030793190002,
0.08353003859519958,
0.080985337495803... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,664 | test | Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 | [M+H]+ | null | null | 340.0226 | 45 | null | null | 93 | 188 | 0.054556 | C1=CC(=C(C=C1NCCCN2C=CN=N2)Br)C(=S)N | 0.09092 | [
"C1=CC(=C(C=C1NCCCN2C=CN=N2)Br)C(=S)N",
"CC1=CC(=C(C=C1)NC2=CC(=NC(=N2)SC)NN)Br",
"CNCC1=CC(=C(C=C1)SC2=NN=NN2C3CC3)Br",
"CSC1=NC(=CC(=N1)NN)NCC2=CC=CC=C2Br",
"C1=CC(=C(C=C1Br)NCCCN2C=CN=N2)C(=S)N",
"C1=CC(=C(C=C1Br)C(=S)N)NCCCN2C=CN=N2",
"C1=CC(=C(C=C1C(=S)N)Br)NCCCN2C=CN=N2",
"CN(C)C1=NC(=NC(=N1)N)C... | [
0.09092027693986893,
0.08301512151956558,
0.0801483541727066,
0.07988260686397552,
0.07900574803352356,
0.07796330004930496,
0.07789964973926544,
0.07719111442565918,
0.0770040974020958,
0.07620620727539062,
0.07598648965358734,
0.07589967548847198,
0.07346726953983307,
0.07307076454162598... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,665 | test | Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 | [M+H]+ | null | null | 340.0226 | 20 | null | null | 168 | 188 | -0.007225 | C1CC1C2=NN=C(S2)N3CCC(C3)N4C=C(C=N4)Br | 0.04568 | [
"C1CC1C2=NN=C(S2)N3CCC(C3)N4C=C(C=N4)Br",
"C1CC1C2=NC(=CC(=N2)NN)NCC3=CC=C(S3)Br",
"CC1=CC(=CN=C1SC2=NN=NN2C3CCCC3)Br",
"CNCC1=CC(=C(C=C1)SC2=NN=NN2C3CC3)Br",
"CCC1=NC(=C(C(=N1)SC2=C(C=CC=N2)Br)C)NN",
"C1CC1C2=NN=C(S2)N3CC(C3)CN4C=C(C=N4)Br",
"CC1=C(C(=NC=C1)SC2=NN=NN2C3CCCC3)Br",
"C1CC1C2=NN=C(S2)CN3... | [
0.04567993804812431,
0.04468217119574547,
0.04291853681206703,
0.03937552496790886,
0.03846196085214615,
0.037471700459718704,
0.036237359046936035,
0.03622835502028465,
0.03585395589470863,
0.0354790985584259,
0.03535890579223633,
0.03525563329458237,
0.033746492117643356,
0.0330315679311... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,666 | test | Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1 | [M-H]- | null | null | 288.09654 | 20 | null | null | 223 | 1,361 | 0.06882 | COC(=O)C1=C2NC(CC(N2N=C1)C(F)(F)F)C3CC3 | 0.112564 | [
"COC(=O)C1=C2NC(CC(N2N=C1)C(F)(F)F)C3CC3",
"CC12CCC(O1)C(C2C(=O)N)C3=CN(N=C3)C(F)(F)F",
"CN1C=C(C(=N1)C(F)(F)F)C2C3CCC(C2C(=O)N)O3",
"C1CC(C2=C3CN(CCC3=NN2CC1F)C(=O)O)(F)F",
"C1CC1C(=O)N2CCC(C2)OC3=NN(C=C3)C(F)(F)F",
"CN1C=CN=C1NC(=O)C2C3CCC(C2C(F)(F)F)O3",
"C1C(CC12CN(C2)C(=O)O)CN3C=CC(=N3)C(F)(F)F",
... | [
0.11256404221057892,
0.11166752129793167,
0.10994220525026321,
0.1099337786436081,
0.10933160036802292,
0.10480687022209167,
0.10444540530443192,
0.10225841403007507,
0.10013660043478012,
0.09793657809495926,
0.09663614630699158,
0.09634733945131302,
0.09619352221488953,
0.0939848273992538... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,667 | test | Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1 | [M-H]- | null | null | 288.09654 | 20 | null | null | 544 | 1,361 | 0.046775 | CN1C=CN=C1NC(=O)C2C3CCC(C2C(F)(F)F)O3 | 0.097905 | [
"CN1C=CN=C1NC(=O)C2C3CCC(C2C(F)(F)F)O3",
"CC12CCC(O1)C(C2C(=O)N)C3=CN(N=C3)C(F)(F)F",
"C1CC(C2=C3CN(CCC3=NN2CC1F)C(=O)O)(F)F",
"C1CC1C(=O)N2CCC(C2)OC3=NN(C=C3)C(F)(F)F",
"CN1C=C(C(=N1)C(F)(F)F)C2C3CCC(C2C(=O)N)O3",
"COC(=O)C1=C2NC(CC(N2N=C1)C(F)(F)F)C3CC3",
"C1C(CC12CN(C2)C(=O)O)CN3C=CC(=N3)C(F)(F)F",
... | [
0.0979049876332283,
0.09710009396076202,
0.09562043845653534,
0.09367762506008148,
0.09272859990596771,
0.09208383411169052,
0.09124621003866196,
0.08644568920135498,
0.0840870663523674,
0.0833267867565155,
0.0831741988658905,
0.0830596536397934,
0.08296380192041397,
0.08148479461669922,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,668 | test | Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1 | [M-H]- | null | null | 288.09654 | 60 | null | null | 164 | 1,361 | 0.051527 | C1CN(CCN1)C(=O)CN2C(=O)C=CC=C2C(F)(F)F | 0.09783 | [
"C1CN(CCN1)C(=O)CN2C(=O)C=CC=C2C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C(=O)C=CC(=N2)C(F)(F)F",
"CN1CCN(CC1)C(=O)C2=CC=C(NC2=O)C(F)(F)F",
"C1CN(CC1N)C(=O)CN2C=CC=C(C2=O)C(F)(F)F",
"CN1C(=O)C=CC(=N1)C(=O)N2CCC(CC2)C(F)(F)F",
"CC1=CN=C(C=N1)C(=O)N2CCCC2C(C(F)(F)F)O",
"CC1CN(CCN1)C(=O)C2=CC=C(NC2=O)C(F)(F)F",
"C1C... | [
0.09783005714416504,
0.09098362922668457,
0.08941677212715149,
0.089151531457901,
0.08450038731098175,
0.08400177955627441,
0.0819004625082016,
0.08129607886075974,
0.08058732748031616,
0.079196996986866,
0.07848222553730011,
0.07786883413791656,
0.07700855284929276,
0.07671380043029785,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,669 | test | Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1 | [M-H]- | null | null | 288.09654 | 30 | null | null | 542 | 1,361 | 0.066403 | CN1C=CN=C1NC(=O)C2C3CCC(C2C(F)(F)F)O3 | 0.113993 | [
"CN1C=CN=C1NC(=O)C2C3CCC(C2C(F)(F)F)O3",
"C1CC(CN(C1)C(=O)C2CO2)N3C=CC(=N3)C(F)(F)F",
"C1C2(CC1(C2)N)C3=NC(=NC=C3)OCCOC(F)(F)F",
"C1C(CC12CN(C2)C(=O)O)CN3C=CC(=N3)C(F)(F)F",
"C1CC1C(=O)N2CCC(C2)OC3=NN(C=C3)C(F)(F)F",
"C1C2COCC2(CN1C3=NC(=NC=C3)C(F)(F)F)CO",
"C1CC2(CN(C1)C3=NC=CC(=N3)C(F)(F)F)OCCO2",
"... | [
0.1139928549528122,
0.10834401845932007,
0.10383205115795135,
0.10357047617435455,
0.1014162003993988,
0.10113449394702911,
0.10103340446949005,
0.10092341899871826,
0.10028943419456482,
0.09872846305370331,
0.09864820539951324,
0.09808548539876938,
0.09800148010253906,
0.09743815660476685... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,670 | test | Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1 | [M-H]- | null | null | 288.09654 | 20 | null | null | 828 | 1,361 | 0.021853 | CN1C=CN=C1NC(=O)C2C3CCC(C2C(F)(F)F)O3 | 0.078711 | [
"CN1C=CN=C1NC(=O)C2C3CCC(C2C(F)(F)F)O3",
"C1CC(CN(C1)C(=O)C2CO2)N3C=CC(=N3)C(F)(F)F",
"C1C(CC12CN(C2)C(=O)O)CN3C=CC(=N3)C(F)(F)F",
"C1CC1C2(CN(C2)C(=O)CN3C=CC(=N3)C(F)(F)F)O",
"CC12CCC(O1)C(C2C(=O)N)C3=CN(N=C3)C(F)(F)F",
"C1CC1C(=O)N2CCC(C2)OC3=NN(C=C3)C(F)(F)F",
"C1C2(CC1(C2)N)C3=NC(=NC=C3)OCCOC(F)(F)F... | [
0.07871149480342865,
0.07033175230026245,
0.06681068986654282,
0.06656523048877716,
0.06651279330253601,
0.06603284180164337,
0.06521274149417877,
0.06509596109390259,
0.06344744563102722,
0.06324134021997452,
0.06220163777470589,
0.06209725886583328,
0.06198671832680702,
0.060902416706085... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,671 | test | Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1 | [M+H]+ | null | null | 290.11109 | 20 | null | null | 245 | 1,361 | 0.115264 | C1COCCN1C2=C(N=CC(=C2)C(F)(F)F)C(=O)CN | 0.1539 | [
"C1COCCN1C2=C(N=CC(=C2)C(F)(F)F)C(=O)CN",
"CC1=C(C(=O)C(=CN1C)C(C(F)(F)F)N2CCN=C2)O",
"C1=CC=C2C(=C1)N=C(N2CC(C(F)(F)F)O)NCCO",
"CN1C=CN=C1C(C2=CC=CO2)NCC(C(F)(F)F)O",
"CN1CCN(CC1)C2=C(C=CC(=N2)C(F)(F)F)C(=O)O",
"CC1COCCN1C2=C(C=CC(=N2)C(F)(F)F)C(=O)N",
"CC1=CC(=NC(=N1)C2COCCN2C(=O)C)C(F)(F)F",
"CN1C(... | [
0.15390020608901978,
0.14581763744354248,
0.1455334573984146,
0.14366009831428528,
0.14047639071941376,
0.13978135585784912,
0.13925038278102875,
0.13875724375247955,
0.1385689228773117,
0.13830165565013885,
0.1376793533563614,
0.13701140880584717,
0.1368030309677124,
0.1360883116722107,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,672 | test | Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1 | [M+H]+ | null | null | 290.11109 | 20 | null | null | 583 | 1,361 | 0.108357 | CN1C=C(C(=N1)C(F)(F)F)C2C3CCC(C2C(=O)N)O3 | 0.167974 | [
"CN1C=C(C(=N1)C(F)(F)F)C2C3CCC(C2C(=O)N)O3",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=C(C=NC=C2)O",
"C1=CC(=C2C(=C1)OC(=N2)CN(CCO)CC(F)(F)F)N",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=C(C=CC=N2)O",
"C1C(CC1OC(F)(F)F)C2=NOC(=N2)C34CC(C3)(C4)N",
"COC1=C(C=C2C(=C1)NC(=N2)CNCC(F)(F)F)OC",
"C1=COC(=C1)CNCC(CN2C=CC(=N2)C(F)(F)F)O",
... | [
0.16797354817390442,
0.1577131748199463,
0.1554858386516571,
0.1540677547454834,
0.1479388177394867,
0.1468745768070221,
0.14639264345169067,
0.14541006088256836,
0.14483904838562012,
0.14481233060359955,
0.1445508748292923,
0.1441248059272766,
0.14343811571598053,
0.14340698719024658,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,673 | test | Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1 | [M+H]+ | null | null | 290.11109 | 60 | null | null | 672 | 1,361 | 0.07622 | C1CN(CCN1CC(F)(F)F)C(=O)C2=C(C=NC=C2)O | 0.134388 | [
"C1CN(CCN1CC(F)(F)F)C(=O)C2=C(C=NC=C2)O",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=CNC(=O)C=C2",
"C1CN(C(CN1)CN)C(=O)C2=CC(=C(C(=C2F)O)F)F",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=CNC=CC2=O",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=CC(=O)NC=C2",
"C1CN(CCNC1=O)C(=O)C2=CC=CN2CC(F)(F)F",
"C1=COC(=C1)CNCC(CN2C=CC(=N2)C(F)(F)F)O",
"C1CNCC(C1... | [
0.134388267993927,
0.13029438257217407,
0.1273352950811386,
0.12538981437683105,
0.12509404122829437,
0.12194798141717911,
0.12190616130828857,
0.12089837342500687,
0.12046362459659576,
0.11908994615077972,
0.11785447597503662,
0.11739733070135117,
0.11651788651943207,
0.11599913984537125,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,674 | test | Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1 | [M+H]+ | null | null | 290.11109 | 20 | null | null | 785 | 1,361 | 0.077387 | C1CC(=O)NC2=CC(=C(C=C21)N)NCC(C(F)(F)F)O | 0.126107 | [
"C1CC(=O)NC2=CC(=C(C=C21)N)NCC(C(F)(F)F)O",
"C1CC(=O)NC2=CC(=C(C=C21)NCC(C(F)(F)F)O)N",
"CN1C=C(C=CC1=O)NC(=O)C2(CCNC2)C(F)(F)F",
"COC1=C(C=CC=N1)NC(=O)C2CNCC2C(F)(F)F",
"COC1=C(C=NC=C1)NC(=O)C2CNCC2C(F)(F)F",
"C1CCN(CC1)C(=O)CN2C=NC(=CC2=O)C(F)(F)F",
"C1CN(CCC1NC(=O)O)C2=CC=CC(=N2)C(F)(F)F",
"COC1=C(... | [
0.1261068880558014,
0.12287651002407074,
0.11807240545749664,
0.11535497009754181,
0.1151183620095253,
0.1137332022190094,
0.11222119629383087,
0.11221985518932343,
0.11205121874809265,
0.11169643700122833,
0.11080627143383026,
0.11014408618211746,
0.1098254844546318,
0.10960212349891663,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,675 | test | Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1 | [M+H]+ | null | null | 290.11109 | 60 | null | null | 680 | 1,361 | 0.067758 | C1CN(CCN1CC(F)(F)F)C(=O)C2=C(C=NC=C2)O | 0.123796 | [
"C1CN(CCN1CC(F)(F)F)C(=O)C2=C(C=NC=C2)O",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=CNC(=O)C=C2",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=CC(=O)NC=C2",
"C1CN(CCN1CC(F)(F)F)C(=O)C2=CNC=CC2=O",
"C1CN(C(CN1)CN)C(=O)C2=CC(=C(C(=C2F)O)F)F",
"C1CN(CCNC1=O)C(=O)C2=CC=CN2CC(F)(F)F",
"C1CNCC(C1O)NC(=O)NC2=CC(=C(C=C2F)F)F",
"C1CNCC(C1O)... | [
0.12379598617553711,
0.12224673479795456,
0.1177014410495758,
0.116780124604702,
0.11650358885526657,
0.11338558793067932,
0.11299139261245728,
0.1117292270064354,
0.1108153834939003,
0.11077331751585007,
0.1098468005657196,
0.1098264530301094,
0.1069488376379013,
0.10687819123268127,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,676 | test | Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1 | [M+H]+ | null | null | 290.11109 | 20 | null | null | 797 | 1,361 | 0.072542 | CN1C=C(C=CC1=O)NC(=O)C2(CCNC2)C(F)(F)F | 0.111743 | [
"CN1C=C(C=CC1=O)NC(=O)C2(CCNC2)C(F)(F)F",
"C1CC(=O)NC2=CC(=C(C=C21)N)NCC(C(F)(F)F)O",
"CC1=NC(=CC(=N1)NC2CCCC2C(=O)O)C(F)(F)F",
"C1CC1C2(CN(C2)C(=O)CN3C=CC(=N3)C(F)(F)F)O",
"COC(=O)C1=CN=CC(=N1)N2CCCC(C2)C(F)(F)F",
"C1CN(CCC1NC(=O)O)C2=NC=CC(=C2)C(F)(F)F",
"COC1=NC=CC(=N1)C(=O)N2CCCCC2C(F)(F)F",
"COC1... | [
0.1117427721619606,
0.10931942611932755,
0.1090981513261795,
0.10838437080383301,
0.10760907828807831,
0.10755590349435806,
0.10750475525856018,
0.10726633667945862,
0.10665309429168701,
0.1065104752779007,
0.10643540322780609,
0.10642707347869873,
0.10641331970691681,
0.10641002655029297,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,677 | test | CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1 | [M+FA]- | null | null | 322.09078 | 20 | null | null | 125 | 1,736 | 0.025613 | CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O | 0.060444 | [
"CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1C2CC(C1=O)C=C2C(F)(F)F",
"CC1=C(OC(=N1)C2CCCCC2C(F)(F)F)C(=O)O",
"COC1=CC(=CC2=C1OCO2)CNCCC(F)(F)F",
"C1C(OC2=CC=CC=C2O1)CNCC(C(F)(F)F)O",
"CCOC(=O)C1=C2CCC(C2=C(N1C)C(F)(F)F)O",
"C1CC(CCC1N)(C2=CC=C(O2)C(F)(F)F)C(=O)O",
"CC1=C(OC(=N1)C2CCC(CC... | [
0.06044415384531021,
0.058914102613925934,
0.05430030822753906,
0.05427909642457962,
0.053663257509469986,
0.053096529096364975,
0.05230638012290001,
0.05170426517724991,
0.05124131590127945,
0.048199065029621124,
0.04741859436035156,
0.046468205749988556,
0.046346649527549744,
0.044948503... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,678 | test | CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1 | [M+FA]- | null | null | 322.09078 | 20 | null | null | 123 | 1,736 | 0.024721 | CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O | 0.058863 | [
"CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1C2CC(C1=O)C=C2C(F)(F)F",
"CC1=C(OC(=N1)C2CCCCC2C(F)(F)F)C(=O)O",
"COC1=CC(=CC2=C1OCO2)CNCCC(F)(F)F",
"C1C(OC2=CC=CC=C2O1)CNCC(C(F)(F)F)O",
"CCOC(=O)C1=C2CCC(C2=C(N1C)C(F)(F)F)O",
"C1CC(CCC1N)(C2=CC=C(O2)C(F)(F)F)C(=O)O",
"CC1=C(OC(=N1)C2CCC(CC... | [
0.05886349081993103,
0.057623542845249176,
0.05290931463241577,
0.05256863683462143,
0.051539111882448196,
0.051094938069581985,
0.05024714395403862,
0.05016184225678444,
0.049826912581920624,
0.04716081544756889,
0.04652009904384613,
0.04440918564796448,
0.044311217963695526,
0.0425508804... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,679 | test | CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1 | [M+FA]- | null | null | 322.09078 | 60 | null | null | 124 | 1,736 | 0.02403 | CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O | 0.058794 | [
"CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1C2CC(C1=O)C=C2C(F)(F)F",
"CC1=C(OC(=N1)C2CCCCC2C(F)(F)F)C(=O)O",
"COC1=CC(=CC2=C1OCO2)CNCCC(F)(F)F",
"CCOC(=O)C1=C2CCC(C2=C(N1C)C(F)(F)F)O",
"C1C(OC2=CC=CC=C2O1)CNCC(C(F)(F)F)O",
"C1CC(CCC1N)(C2=CC=C(O2)C(F)(F)F)C(=O)O",
"CC1=C(OC(=N1)C2CCC(CC... | [
0.05879445746541023,
0.057972751557826996,
0.05269695818424225,
0.05178958922624588,
0.051351916044950485,
0.05112948268651962,
0.0504319928586483,
0.05001933500170708,
0.049675311893224716,
0.04641537368297577,
0.04571140557527542,
0.044573862105607986,
0.04390738159418106,
0.042377553880... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,680 | test | CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1 | [M+FA]- | null | null | 322.09078 | 15 | null | null | 119 | 1,736 | 0.024667 | CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O | 0.058359 | [
"CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1C2CC(C1=O)C=C2C(F)(F)F",
"CC1=C(OC(=N1)C2CCCCC2C(F)(F)F)C(=O)O",
"COC1=CC(=CC2=C1OCO2)CNCCC(F)(F)F",
"CCOC(=O)C1=C2CCC(C2=C(N1C)C(F)(F)F)O",
"C1C(OC2=CC=CC=C2O1)CNCC(C(F)(F)F)O",
"C1CC(CCC1N)(C2=CC=C(O2)C(F)(F)F)C(=O)O",
"CC1=C(OC(=N1)C2CCC(CC... | [
0.05835874378681183,
0.05765682831406593,
0.052318502217531204,
0.05173239856958389,
0.05147547274827957,
0.05140640586614609,
0.05059472471475601,
0.049678653478622437,
0.049249738454818726,
0.04662768170237541,
0.04625428840517998,
0.044398561120033264,
0.044125061482191086,
0.0427481904... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,681 | test | CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1 | [M+FA]- | null | null | 322.09078 | 20 | null | null | 124 | 1,736 | 0.024091 | CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O | 0.058532 | [
"CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1C2CC(C1=O)C=C2C(F)(F)F",
"CC1=C(OC(=N1)C2CCCCC2C(F)(F)F)C(=O)O",
"COC1=CC(=CC2=C1OCO2)CNCCC(F)(F)F",
"CCOC(=O)C1=C2CCC(C2=C(N1C)C(F)(F)F)O",
"C1C(OC2=CC=CC=C2O1)CNCC(C(F)(F)F)O",
"C1CC(CCC1N)(C2=CC=C(O2)C(F)(F)F)C(=O)O",
"CC1=C(OC(=N1)C2CCC(CC... | [
0.0585319921374321,
0.05786798894405365,
0.052399806678295135,
0.05151444673538208,
0.0514024943113327,
0.05104723200201988,
0.05047731101512909,
0.04976162314414978,
0.049387991428375244,
0.046288806945085526,
0.045707348734140396,
0.04447922855615616,
0.043797820806503296,
0.042406830936... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,682 | test | CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1 | [M+H]+ | null | null | 278.09985 | 20 | null | null | 541 | 1,736 | 0.042779 | COC1=CC(=CC2=C1OCO2)CNCCC(F)(F)F | 0.135273 | [
"COC1=CC(=CC2=C1OCO2)CNCCC(F)(F)F",
"CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"CC1=C(OC(=N1)C2CCCCC2C(F)(F)F)C(=O)O",
"CC1=C(OC(=N1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"C1C(OC2=CC=CC=C2O1)CNCC(C(F)(F)F)O",
"CNC1COC2=C1C=CC(=C2)OCC(C(F)(F)F)O",
"CC1=C(N=C(O1)C2CCCCC2C(F)(F)F)C(=O)O",
"CC1(C(C1(C)C)C2=NC(=C(O2)... | [
0.13527315855026245,
0.13011786341667175,
0.12286089360713959,
0.12206140160560608,
0.12156704068183899,
0.12117275595664978,
0.11894215643405914,
0.11467675864696503,
0.11404716968536377,
0.11349014937877655,
0.1126827597618103,
0.1113675981760025,
0.11124472320079803,
0.10970340669155121... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,683 | test | CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1 | [M+H]+ | null | null | 278.09985 | 20 | null | null | 591 | 1,736 | 0.025772 | CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O | 0.131449 | [
"CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"COC1=CC(=CC2=C1OCO2)CNCCC(F)(F)F",
"CC1=C(OC(=N1)C2CCCCC2C(F)(F)F)C(=O)O",
"CC1=C(N=C(O1)C2CCCCC2C(F)(F)F)C(=O)O",
"CC1=C(OC(=N1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"CNC1COC2=C1C=CC(=C2)OCC(C(F)(F)F)O",
"C1C(OC2=CC=CC=C2O1)CNCC(C(F)(F)F)O",
"CC1(C(C1(C)C)C2=NC(=C(O2)... | [
0.13144874572753906,
0.12412767857313156,
0.1231737732887268,
0.12209717929363251,
0.12111590057611465,
0.11164651066064835,
0.11054541915655136,
0.10968013107776642,
0.10904981940984726,
0.10750703513622284,
0.10709916800260544,
0.10685056447982788,
0.10652674734592438,
0.1040933951735496... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,684 | test | CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1 | [M+H]+ | null | null | 278.09985 | 60 | null | null | 567 | 1,736 | 0.032974 | COC1=CC(=CC2=C1OCO2)CNCCC(F)(F)F | 0.133131 | [
"COC1=CC(=CC2=C1OCO2)CNCCC(F)(F)F",
"CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"CC1=C(OC(=N1)C2CCCCC2C(F)(F)F)C(=O)O",
"CC1=C(N=C(O1)C2CCCCC2C(F)(F)F)C(=O)O",
"CC1=C(OC(=N1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"CONCC1=C2C(=C(C=C1)C(F)(F)F)OCCCO2",
"C1C(OC2=CC=CC=C2O1)CNCC(C(F)(F)F)O",
"CNC1COC2=C1C=CC(=C2)OCC(C... | [
0.13313104212284088,
0.12708401679992676,
0.11666708439588547,
0.11626897752285004,
0.11449907720088959,
0.10867132246494293,
0.10725748538970947,
0.10641244053840637,
0.10428981482982635,
0.10354414582252502,
0.10281872749328613,
0.10244031250476837,
0.10082217305898666,
0.100579068064689... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,685 | test | CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1 | [M+H]+ | null | null | 278.09985 | 30 | null | null | 502 | 1,736 | 0.026531 | CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O | 0.122032 | [
"CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"COC1=CC(=CC2=C1OCO2)CNCCC(F)(F)F",
"CC1=C(OC(=N1)C2CCCCC2C(F)(F)F)C(=O)O",
"CC1=C(N=C(O1)C2CCCCC2C(F)(F)F)C(=O)O",
"CC1=C(OC(=N1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"C1C(OC2=CC=CC=C2O1)CNCC(C(F)(F)F)O",
"CNC1COC2=C1C=CC(=C2)OCC(C(F)(F)F)O",
"CC1(C(C1(C)C)C2=NC(=C(O2)... | [
0.12203226238489151,
0.11602187156677246,
0.11214427649974823,
0.11079061031341553,
0.11077786982059479,
0.10371550172567368,
0.10255461931228638,
0.10152849555015564,
0.10118786990642548,
0.09897781908512115,
0.09798380732536316,
0.09782052040100098,
0.09720725566148758,
0.096239633858203... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,686 | test | CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1 | [M+H]+ | null | null | 278.09985 | 20 | null | null | 649 | 1,736 | 0.003399 | CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O | 0.113414 | [
"CC1=C(N=C(O1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"CC1=C(OC(=N1)C2CCCCC2C(F)(F)F)C(=O)O",
"CC1=C(N=C(O1)C2CCCCC2C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1C2CC(C1=O)C=C2C(F)(F)F",
"CC1=C(OC(=N1)C2CCC(CC2)C(F)(F)F)C(=O)O",
"C1COC2=C(O1)C=CC(=C2)C(CN)C(C(F)(F)F)O",
"CCOC(=O)C1=C2CCC(C2=C(N1C)C(F)(F)F)O",
"CC1CCC(CC1)C2... | [
0.11341435462236404,
0.11153452843427658,
0.10960410535335541,
0.10955949127674103,
0.10913415253162384,
0.1079571396112442,
0.1073155552148819,
0.10659245401620865,
0.10462713241577148,
0.10272838175296783,
0.10258585214614868,
0.10186468809843063,
0.10155722498893738,
0.10123097896575928... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,687 | test | O=C1CNC[C@@H]2c3ccccc3CCN12 | [M+H]+ | null | null | 203.11789 | 30 | null | null | 7,232 | 9,194 | 0.056395 | C1CN2C(=C1)CCOC3=C2C=C(C=C3)N | 0.138569 | [
"C1CN2C(=C1)CCOC3=C2C=C(C=C3)N",
"C1CN2CCN1CC2C3=C4C=CC(=C3)O4",
"C1CCOC(C1)N2C=NC3=CC=CC=C32",
"C1=CC(=CC(=C1)N)C(CCN2C3C2=C3)O",
"C1CC12CC3=C(C2)N4CCNC(=O)C4=C3",
"C1CCN2C(=NC3=C2C=CC(=C3)CO)C1",
"C1COC(=N1)C2CN2CC3=CC=CC=C3",
"C1CC2(C1)CN(C(=O)C3=CC=CC=C23)N",
"C1CNCC12CC(=NO2)C3=CC=CC=C3",
"C1... | [
0.13856881856918335,
0.13786649703979492,
0.13752970099449158,
0.13692744076251984,
0.1363028883934021,
0.1350720226764679,
0.13399577140808105,
0.13148853182792664,
0.13124629855155945,
0.1312221884727478,
0.13119977712631226,
0.13116110861301422,
0.13094455003738403,
0.1305328905582428,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,688 | test | O=C1CNC[C@@H]2c3ccccc3CCN12 | [M+H]+ | null | null | 203.11789 | 30 | null | null | 6,118 | 9,194 | 0.049933 | C1=CC(=CC(=C1)N)C(CCN2C3C2=C3)O | 0.126175 | [
"C1=CC(=CC(=C1)N)C(CCN2C3C2=C3)O",
"C1CN2C(=C1)CCOC3=C2C=C(C=C3)N",
"C1CN2CCN1CC2C3=C4C=CC(=C3)O4",
"C1CCN2C(=NC3=C2C=CC(=C3)CO)C1",
"CN(C)C1=CC=C(C=C1)C(=O)N2C3C2C3",
"C1CCOC(C1)N2C=NC3=CC=CC=C32",
"C1CC12CC3=C(C2)N4CCNC(=O)C4=C3",
"C1CC2(C1)CN(C(=O)C3=CC=CC=C23)N",
"C1C(CC12CNC(=O)N2)C3=CC=CC=C3",... | [
0.1261751502752304,
0.1218346580862999,
0.11975304037332535,
0.11964792013168335,
0.11955415457487106,
0.11941911280155182,
0.11867790669202805,
0.11533775925636292,
0.11529337614774704,
0.11481934040784836,
0.1147402748465538,
0.11383896321058273,
0.11383803188800812,
0.11334630101919174,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,689 | test | O=C1CNC[C@@H]2c3ccccc3CCN12 | [M+H]+ | null | null | 203.11789 | 20 | null | null | 1,690 | 9,194 | 0.068558 | C1=CC(=CC(=C1)N)C(CCN2C3C2=C3)O | 0.112706 | [
"C1=CC(=CC(=C1)N)C(CCN2C3C2=C3)O",
"C1CCN2C(=NC3=C2C=CC(=C3)CO)C1",
"CN(C)C1=CC=C(C=C1)C(=O)N2C3C2C3",
"C1CCOC(C1)N2C=NC3=CC=CC=C32",
"C1CC2(C1)CN(C(=O)C3=CC=CC=C23)N",
"C1CC12CN(CC3=CC=CC=C23)C(=O)N",
"C1CCN(C1)N2C(=O)CC3=CC=CC=C32",
"C1CN2CCN1CC2C3=C4C=CC(=C3)O4",
"C1C(CC12CNC(=O)N2)C3=CC=CC=C3",
... | [
0.11270606517791748,
0.10826771706342697,
0.10723067075014114,
0.10678041726350784,
0.10522514581680298,
0.10448970645666122,
0.10400377959012985,
0.10328677296638489,
0.10273333638906479,
0.10266846418380737,
0.10265224426984787,
0.10194006562232971,
0.10186362266540527,
0.101623848080635... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,690 | test | O=C1CNC[C@@H]2c3ccccc3CCN12 | [M+H]+ | null | null | 203.11789 | 60 | null | null | 5,413 | 9,194 | 0.076809 | CN(C)C1=CC=C(C=C1)C(=O)N2C3C2C3 | 0.142241 | [
"CN(C)C1=CC=C(C=C1)C(=O)N2C3C2C3",
"C1CC2(C1)CN(C(=O)C3=CC=CC=C23)N",
"C1CC2CN(C1)C(=O)N2C3=CC=CC=C3",
"C1CN2C(=C1)CCOC3=C2C=C(C=C3)N",
"C1CCN2C(=NC3=C2C=CC(=C3)CO)C1",
"C1C(CC12CNC(=O)N2)C3=CC=CC=C3",
"C1=CC(=CC(=C1)N)C(CCN2C3C2=C3)O",
"C1COC(=N1)C2CN2CC3=CC=CC=C3",
"C1C2C(C2NC(=O)C3=CC=CC=C3)CN1",... | [
0.14224064350128174,
0.14118868112564087,
0.14023873209953308,
0.14002341032028198,
0.13926099240779877,
0.1388895958662033,
0.13779707252979279,
0.1370350569486618,
0.1365867704153061,
0.13632944226264954,
0.13517582416534424,
0.13499684631824493,
0.13442088663578033,
0.1343797743320465,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,691 | test | O=C1CNC[C@@H]2c3ccccc3CCN12 | [M+H]+ | null | null | 203.11789 | 30 | null | null | 5,160 | 9,194 | 0.058578 | C1=CC(=CC(=C1)N)C(CCN2C3C2=C3)O | 0.122925 | [
"C1=CC(=CC(=C1)N)C(CCN2C3C2=C3)O",
"CN(C)C1=CC=C(C=C1)C(=O)N2C3C2C3",
"C1CN2C(=C1)CCOC3=C2C=C(C=C3)N",
"C1CCN2C(=NC3=C2C=CC(=C3)CO)C1",
"C1CC2(C1)CN(C(=O)C3=CC=CC=C23)N",
"C1C(CC12CNC(=O)N2)C3=CC=CC=C3",
"C1CC2CN(C1)C(=O)N2C3=CC=CC=C3",
"C1CCOC(C1)N2C=NC3=CC=CC=C32",
"COC1=C(C=C(C=C1)N)CN2C=CC=C2",
... | [
0.12292467802762985,
0.1203165352344513,
0.11814115941524506,
0.11744555085897446,
0.11515497416257858,
0.1144423708319664,
0.11396896094083786,
0.11305895447731018,
0.11289814859628677,
0.11270438134670258,
0.11180900037288666,
0.11144985258579254,
0.11137400567531586,
0.110892653465271,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,692 | test | CC(=O)NCCc1c[nH]c2ccccc12 | [M+H]+ | null | null | 203.11789 | 20 | null | null | 7,967 | 9,194 | 0.084035 | C1COC(=N1)C2CN2CC3=CC=CC=C3 | 0.179625 | [
"C1COC(=N1)C2CN2CC3=CC=CC=C3",
"CN1CCN2C(=CC=C2C3=COC=C3)C1",
"CNC1=C(C=CC(=C1)OC)N2C=CC=C2",
"C1CCOC(C1)N2C=NC3=CC=CC=C32",
"CN1CCN2C(=CC=C2C3=CC=CO3)C1",
"C1CC(C(C1)O)N2C=NC3=CC=CC=C32",
"CC(CC(=O)N1C=CC=C1)N2C=CC=C2",
"CN1CC=NC(=C1)C2=CC(=CC=C2)OC",
"C1CCN2C(=NC3=C2C=CC(=C3)CO)C1",
"CN1CN(C=C1)... | [
0.17962485551834106,
0.1733405739068985,
0.1723385453224182,
0.17169907689094543,
0.17141947150230408,
0.1706860363483429,
0.17067782580852509,
0.17049333453178406,
0.17029856145381927,
0.16997407376766205,
0.16934038698673248,
0.169246107339859,
0.1689598560333252,
0.16885726153850555,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,693 | test | CC(=O)NCCc1c[nH]c2ccccc12 | [M+H]+ | null | null | 203.11789 | 20 | null | null | 7,872 | 9,194 | 0.081905 | C1COC(=N1)C2CN2CC3=CC=CC=C3 | 0.170188 | [
"C1COC(=N1)C2CN2CC3=CC=CC=C3",
"CN1CCN2C(=CC=C2C3=COC=C3)C1",
"CN1CCN2C(=CC=C2C3=CC=CO3)C1",
"CNC1=C(C=CC(=C1)OC)N2C=CC=C2",
"C1CCN2C(=NC3=C2C=CC(=C3)CO)C1",
"C1CCOC(C1)N2C=NC3=CC=CC=C32",
"CC(CC(=O)N1C=CC=C1)N2C=CC=C2",
"CN(C)C1=CC(=C(C=C1)N)C2=COC=C2",
"CN1C=CC(=C1)NC2=CC(=CC=C2)OC",
"CN1CC=NC(=... | [
0.17018792033195496,
0.16944052278995514,
0.16759739816188812,
0.16706828773021698,
0.1667560636997223,
0.16498872637748718,
0.1631927639245987,
0.16304431855678558,
0.16300368309020996,
0.1627500206232071,
0.16252288222312927,
0.16150686144828796,
0.16143998503684998,
0.16135767102241516,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,694 | test | CC(=O)NCCc1c[nH]c2ccccc12 | [M+H]+ | null | null | 203.11789 | 60 | null | null | 7,548 | 9,194 | 0.089232 | C1COC(=N1)C2CN2CC3=CC=CC=C3 | 0.163355 | [
"C1COC(=N1)C2CN2CC3=CC=CC=C3",
"CN1CN(C=C1)CC(=O)C2=CC=CC=C2",
"CC(CC(=O)N1C=CC=C1)N2C=CC=C2",
"CN1CC=NC(=C1)C2=CC(=CC=C2)OC",
"CN1CCN2C(=CC=C2C3=COC=C3)C1",
"CN1C=CC(=C1)NC2=CC(=CC=C2)OC",
"CNC1=C(C=CC(=C1)OC)N2C=CC=C2",
"C1CC(C(C1)O)N2C=NC3=CC=CC=C32",
"C1CCOC(C1)N2C=NC3=CC=CC=C32",
"CN1CCN2C(=C... | [
0.1633545309305191,
0.15917614102363586,
0.1582825481891632,
0.15670694410800934,
0.15624044835567474,
0.15623317658901215,
0.1561795026063919,
0.15400174260139465,
0.15398432314395905,
0.15353082120418549,
0.15335243940353394,
0.15251322090625763,
0.1523071527481079,
0.15222281217575073,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,695 | test | CC(=O)NCCc1c[nH]c2ccccc12 | [M+H]+ | null | null | 203.11789 | 15 | null | null | 3,724 | 9,194 | 0.095608 | CNC1=C(C=CC(=C1)OC)N2C=CC=C2 | 0.139199 | [
"CNC1=C(C=CC(=C1)OC)N2C=CC=C2",
"CN1C=CC(=C1)NC2=CC(=CC=C2)OC",
"CC(CN1C=CC=C1)C(=O)N2C=CC=C2",
"C1COC(=N1)C2CN2CC3=CC=CC=C3",
"CC(CC(=O)N1C=CC=C1)N2C=CC=C2",
"C1CCN2C(=NC3=C2C=CC(=C3)CO)C1",
"CN1CCN2C(=CC=C2C3=COC=C3)C1",
"CC1=CC(=C(C=C1)OC)CN2C=CN=C2",
"CC1=C(C=CC=C1OC)CN2C=CN=C2",
"CN1CCN2C(=CC... | [
0.1391991227865219,
0.1384488344192505,
0.13825219869613647,
0.137727752327919,
0.1373761147260666,
0.13730008900165558,
0.1365644484758377,
0.13636137545108795,
0.13558879494667053,
0.13531970977783203,
0.13510362803936005,
0.1339893490076065,
0.13384456932544708,
0.13381262123584747,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,696 | test | CC(=O)NCCc1c[nH]c2ccccc12 | [M+H]+ | null | null | 203.11789 | 20 | null | null | 2,714 | 9,194 | 0.100922 | CC(CN1C=CC=C1)C(=O)N2C=CC=C2 | 0.139149 | [
"CC(CN1C=CC=C1)C(=O)N2C=CC=C2",
"CN1C=CC(=C1)NC2=CC(=CC=C2)OC",
"CNC1=C(C=CC(=C1)OC)N2C=CC=C2",
"CC(CC(=O)N1C=CC=C1)N2C=CC=C2",
"C1COC(=N1)C2CN2CC3=CC=CC=C3",
"CC1=CC(=C(C=C1)OC)CN2C=CN=C2",
"C1CCN2C(=NC3=C2C=CC(=C3)CO)C1",
"C=CC(=O)N1CCCC1C2=CN=CC=C2",
"CN1CC=NC(=C1)C2=CC(=CC=C2)OC",
"CN1CCN2C(=C... | [
0.1391487866640091,
0.1386730670928955,
0.13799738883972168,
0.1377716064453125,
0.13746801018714905,
0.13618262112140656,
0.13583144545555115,
0.13564832508563995,
0.13520017266273499,
0.13517557084560394,
0.13491997122764587,
0.13415054976940155,
0.133899986743927,
0.133717879652977,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,697 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 108 | 2,028 | 0.094727 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.139777 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c(=O)[nH]1",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C)cc1",
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2... | [
0.1397768259048462,
0.13761264085769653,
0.13038216531276703,
0.12778997421264648,
0.12717612087726593,
0.12624885141849518,
0.12497048079967499,
0.12431669235229492,
0.12383155524730682,
0.12348446995019913,
0.12186947464942932,
0.12002266943454742,
0.11999405920505524,
0.1197961121797561... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,698 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 122 | 2,028 | 0.091349 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.139323 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c(=O)[nH]1",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C)cc1",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)... | [
0.13932257890701294,
0.13759902119636536,
0.13204562664031982,
0.12892469763755798,
0.1280110776424408,
0.12676288187503815,
0.12537361681461334,
0.1224810779094696,
0.1220683604478836,
0.12176459282636642,
0.12130942940711975,
0.1207498162984848,
0.12072263658046722,
0.12002929300069809,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,699 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M-H]- | null | null | 309.0663 | 60 | null | null | 61 | 2,028 | 0.087129 | CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O | 0.123765 | [
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c(=O)[nH]1",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)c... | [
0.12376494705677032,
0.12168296426534653,
0.12075391411781311,
0.1156139224767685,
0.11391214281320572,
0.11295196413993835,
0.11167403310537338,
0.11120985448360443,
0.10901600867509842,
0.10735663771629333,
0.1066918820142746,
0.10590986907482147,
0.10585464537143707,
0.10514511913061142... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,700 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M-H]- | null | null | 309.0663 | 30 | null | null | 117 | 2,028 | 0.091854 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.137605 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c(=O)[nH]1",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C... | [
0.13760526478290558,
0.1355190873146057,
0.1269819736480713,
0.12506812810897827,
0.12491752952337265,
0.12430968135595322,
0.12237532436847687,
0.12208335101604462,
0.1217687726020813,
0.12119148671627045,
0.12069673836231232,
0.1186479926109314,
0.11830504983663559,
0.11689919233322144,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,701 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 235 | 2,028 | 0.088489 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.141523 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(OC)cc(-n2c(N)nnc2SCC(=O)O)c1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"CCOC... | [
0.1415225863456726,
0.13473182916641235,
0.1296997219324112,
0.12938544154167175,
0.12919530272483826,
0.12781105935573578,
0.12768882513046265,
0.12677937746047974,
0.12636344134807587,
0.1253194510936737,
0.12339325249195099,
0.12317834794521332,
0.12236779928207397,
0.11986184120178223,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,702 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M-H]- | null | null | 309.0663 | 60 | null | null | 65 | 2,028 | 0.086965 | CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O | 0.124361 | [
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c(=O)[nH]1",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)c... | [
0.1243610680103302,
0.12146852165460587,
0.12146288901567459,
0.11666573584079742,
0.11381107568740845,
0.11378191411495209,
0.11263015866279602,
0.11222099512815475,
0.10948102921247482,
0.10756280273199081,
0.10685839504003525,
0.10666057467460632,
0.10638205707073212,
0.1062995046377182... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,703 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M-H]- | null | null | 309.0663 | 30 | null | null | 117 | 2,028 | 0.091593 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.137491 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c(=O)[nH]1",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C... | [
0.1374911665916443,
0.13546808063983917,
0.12701767683029175,
0.1251419335603714,
0.12488827109336853,
0.124062180519104,
0.12243859469890594,
0.12218942493200302,
0.12156762182712555,
0.12101943790912628,
0.12056747823953629,
0.11839557439088821,
0.11825080960988998,
0.11691352725028992,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,704 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 234 | 2,028 | 0.087797 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.140524 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(OC)cc(-n2c(N)nnc2SCC(=O)O)c1",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"CCOC... | [
0.14052380621433258,
0.13390830159187317,
0.1289002001285553,
0.12871316075325012,
0.12867195904254913,
0.12680478394031525,
0.12673355638980865,
0.12565501034259796,
0.12539170682430267,
0.12474441528320312,
0.12280553579330444,
0.12232255935668945,
0.12122604995965958,
0.1189229935407638... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,705 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 810 | 2,028 | 0.083409 | CN(Cc1ncn[nH]1)S(=O)(=O)c1ccc2c(c1)OCCO2 | 0.14323 | [
"CN(Cc1ncn[nH]1)S(=O)(=O)c1ccc2c(c1)OCCO2",
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"Cn1cnc(N)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"NCc1cn[nH]c1NS(=O)(=O)c1ccc2c(c1)OCCO2",
"NCc1cn[nH]c1S(=O)(=O)NCc1ccc2c(c1)OCO2",
"Cn1cc(S(=O)(=O)N2CCn3ccnc3C2)cc1C(=O)O",
"Cc1[nH... | [
0.14323002099990845,
0.1420602798461914,
0.136781707406044,
0.13530293107032776,
0.13379061222076416,
0.13330748677253723,
0.13161295652389526,
0.1314384639263153,
0.13089177012443542,
0.13076865673065186,
0.1306399703025818,
0.13062813878059387,
0.12996795773506165,
0.12876346707344055,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,706 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 762 | 2,028 | 0.087976 | CN(Cc1ncn[nH]1)S(=O)(=O)c1ccc2c(c1)OCCO2 | 0.146122 | [
"CN(Cc1ncn[nH]1)S(=O)(=O)c1ccc2c(c1)OCCO2",
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"Cn1cnc(N)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"NCc1cn[nH]c1NS(=O)(=O)c1ccc2c(c1)OCCO2",
"NCc1cn[nH]c1S(=O)(=O)NCc1ccc2c(c1)OCO2",
"Cn1cc(S(=O)(=O)N2CCn3ccnc3C2)cc1C(=O)O",
"Cn1ncc... | [
0.14612197875976562,
0.14232584834098816,
0.13909447193145752,
0.13791219890117645,
0.13648077845573425,
0.1354508101940155,
0.13534444570541382,
0.13464690744876862,
0.13444235920906067,
0.13432981073856354,
0.13394953310489655,
0.13321828842163086,
0.13308602571487427,
0.1312386095523834... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,707 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M+H]+ | null | null | 311.08085 | 60 | null | null | 1,212 | 2,028 | 0.041671 | CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | 0.136312 | [
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"CCOC(=O)CNC(=O)CNc1cnc2sccn2c1=O",
"NCc1cn[nH]c1S(=O)(=O)NCc1ccc2c(c1)OCO2",
"CS(=O)(=O)NCCC(=O)Nc1cnc2ccccn2c1=O",
"Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ncn[nH]1)OCO2",
"CN(Cc1ncn[nH]1)S(=O)(=O)c1ccc2c(c1)OCCO2",
"NCc1cn[nH]c1... | [
0.1363118588924408,
0.12628328800201416,
0.12243986129760742,
0.1216697096824646,
0.11746293306350708,
0.1168089210987091,
0.11638345569372177,
0.11583741009235382,
0.11361914873123169,
0.11341995000839233,
0.11287258565425873,
0.11237923800945282,
0.1120326817035675,
0.11036662757396698,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,708 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M+H]+ | null | null | 311.08085 | 30 | null | null | 1,226 | 2,028 | 0.04837 | CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | 0.129336 | [
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"NCc1cn[nH]c1S(=O)(=O)NCc1ccc2c(c1)OCO2",
"CN(Cc1ncn[nH]1)S(=O)(=O)c1ccc2c(c1)OCCO2",
"Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ncn[nH]1)OCO2",
"NCc1cn[nH]c1NS(=O)(=O)c1ccc2c(c1)OCCO2",
"CCOC(=O)CNC(=O)CNc1cnc2sccn2c1=O",
"CS(=O)(=O... | [
0.1293361485004425,
0.12370587885379791,
0.11921587586402893,
0.11792208254337311,
0.11680933833122253,
0.11508318781852722,
0.11441358923912048,
0.1119946539402008,
0.11147069931030273,
0.11125354468822479,
0.1110459491610527,
0.10958129167556763,
0.10844355821609497,
0.10842759162187576,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,709 | test | Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 270 | 2,028 | 0.135471 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.184002 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"COc1ccc(OC)c(-n2c(N)nnc2SCC(=O)O)c1",
"CC(=O)NS(=O)(=O)c1ccc(-n2nnc(CO)c2C)cc1",
"Cn1cc(-c2nn(C3CCS(=O)(=O)C3)cc2C(=O)O)cn1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
... | [
0.1840018779039383,
0.18281075358390808,
0.1762300729751587,
0.17571523785591125,
0.17545002698898315,
0.17467032372951508,
0.1742285192012787,
0.17389611899852753,
0.17329305410385132,
0.1720878779888153,
0.1708928644657135,
0.1699039340019226,
0.1686776578426361,
0.1682218462228775,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,710 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 1,026 | 2,028 | 0.058413 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.135519 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c(=O)[nH]1",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1"... | [
0.1355186402797699,
0.1335378885269165,
0.13027721643447876,
0.12894625961780548,
0.12398023158311844,
0.12333559989929199,
0.12304307520389557,
0.12282602488994598,
0.12215395271778107,
0.12133382260799408,
0.12047962844371796,
0.1179375946521759,
0.1174081563949585,
0.11722388118505478,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,711 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 978 | 2,028 | 0.058428 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.136099 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c(=O)[nH]1",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)c... | [
0.13609881699085236,
0.1339072734117508,
0.12918581068515778,
0.12815368175506592,
0.12405171245336533,
0.12364427000284195,
0.12280847132205963,
0.12279433012008667,
0.12277327477931976,
0.12166021764278412,
0.11989384889602661,
0.11815720796585083,
0.11807883530855179,
0.1171139255166053... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,712 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 60 | null | null | 1,307 | 2,028 | 0.057865 | CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21 | 0.145691 | [
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"CN(C)S(=O)(=O)c1cccc(Cn2cc(C(=O)O)nn2)c1",
"Cc1cc(S(=O)(=O)N(CC(N)=O)CC(N)=O)ccc1C#N",
"CN(Cc1ccccn1)S(=O)(=O)c1cnn(CC(=O)O)c1",
"N#CCc1ccc(S(=O)(=O)N(CC(N)=O)CC(N)=O)cc1",
"CCN(c1ccncc1)S(=O)(=O)c1cnn(CC(=O)O)c1",
"CN(Cc1cccnc1)S(=O)(=O)c1cnn(CC(=O)O)c1",
"... | [
0.14569145441055298,
0.12581539154052734,
0.12508434057235718,
0.12339653074741364,
0.12324091792106628,
0.12230649590492249,
0.12220676243305206,
0.12203137576580048,
0.12202732264995575,
0.12187181413173676,
0.12182823568582535,
0.12164918333292007,
0.12164217233657837,
0.121591530740261... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,713 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 844 | 2,028 | 0.0491 | CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1 | 0.119713 | [
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CN(C)S(=O)(=O)c1cccc(Nc2nc(O)cc(=O)[nH]2)c1",
"COc1cc(OC)cc(-n2c(N)nnc2SCC(=O)O)c1",
"CC(C)(C(=O)O)n1nnc(S(=O)(=O)c2ccccc2)c1N",
"Cn... | [
0.11971303075551987,
0.11266383528709412,
0.10757506638765335,
0.10690552741289139,
0.10318657755851746,
0.1008329689502716,
0.10051678866147995,
0.09844651073217392,
0.09843035042285919,
0.09783533215522766,
0.09773355722427368,
0.0975244790315628,
0.09715718030929565,
0.09603707492351532... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,714 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 45 | null | null | 1,295 | 2,028 | 0.05733 | CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21 | 0.147234 | [
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"CN(C)S(=O)(=O)c1cccc(Cn2cc(C(=O)O)nn2)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"Cc1cc(S(=O)(=O)N(CC(N)=O)CC(N)=O)ccc1C#N",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"N#CCc1ccc(S(=O)(=O)N(CC(N)=O)CC(N)=O)cc1",
... | [
0.14723427593708038,
0.12462295591831207,
0.12435469031333923,
0.12362797558307648,
0.12177883088588715,
0.12156382948160172,
0.11996938288211823,
0.11934687197208405,
0.11902983486652374,
0.11880157887935638,
0.1179908961057663,
0.11778344213962555,
0.11760736256837845,
0.1175859495997428... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,715 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 365 | 2,028 | 0.116062 | COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1 | 0.158405 | [
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"COCc1cc(-c2nnc(SCC(=O)O)n2C2CC2)no1",
"COc1ccc(CSc2nnnn2CC(=O)O)cc1OC",
"CN1C(=O)CC(n2c(SCC(=O)O)nnc2C2CC2)C1=O",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"C... | [
0.15840516984462738,
0.15741726756095886,
0.15544648468494415,
0.15443506836891174,
0.15153652429580688,
0.14903725683689117,
0.1457056701183319,
0.14516711235046387,
0.14475437998771667,
0.1447339653968811,
0.14451603591442108,
0.1441802680492401,
0.14385542273521423,
0.14370112121105194,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,716 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 707 | 2,028 | 0.086174 | Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1 | 0.14437 | [
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COCc1nnc(NC(=O)c2cc... | [
0.14436988532543182,
0.1429266780614853,
0.1408342570066452,
0.13493512570858002,
0.1345619112253189,
0.133905827999115,
0.13090866804122925,
0.12923619151115417,
0.12830917537212372,
0.12574753165245056,
0.1256321221590042,
0.12552013993263245,
0.12531821429729462,
0.1251307874917984,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,717 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 60 | null | null | 739 | 2,028 | 0.057797 | CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | 0.126703 | [
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"CCOC(=O)CNC(=O)CNc1cnc2sccn2c1=O",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ncn[nH]1)OCO2",
"NCc1cn[nH]c1S(=O)... | [
0.12670280039310455,
0.12016868591308594,
0.117589071393013,
0.11651284992694855,
0.11546124517917633,
0.11277162283658981,
0.11222346127033234,
0.11018740385770798,
0.10929147154092789,
0.10715962201356888,
0.1059674397110939,
0.10295729339122772,
0.10279670357704163,
0.10218819975852966,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,718 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 30 | null | null | 937 | 2,028 | 0.062137 | Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1 | 0.116896 | [
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"COCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"COCc1nnc(NC(=O)c2cc... | [
0.11689575761556625,
0.11595000326633453,
0.1150018498301506,
0.11075073480606079,
0.1073610931634903,
0.10695390403270721,
0.10597740858793259,
0.10549652576446533,
0.10402599722146988,
0.10390500724315643,
0.10344107449054718,
0.10307672619819641,
0.10270507633686066,
0.10249467194080353... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,719 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 466 | 2,028 | 0.111103 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.165137 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"CN(C)S(=O)(=O)c1cccc(Cn2cc(C(=O)O)nn2)c1",
"Cn1cc(S(=O)(=O)NCc2ccncc2)c(=O)n(C)c1=O",
"Cn1cc(S(=O)... | [
0.165137380361557,
0.16086165606975555,
0.16040432453155518,
0.15929996967315674,
0.15655489265918732,
0.1513749212026596,
0.15097197890281677,
0.15095672011375427,
0.14805105328559875,
0.14750955998897552,
0.14726270735263824,
0.1461198776960373,
0.14446163177490234,
0.14431338012218475,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,720 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 20 | null | null | 138 | 2,027 | 0.125216 | CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1 | 0.153991 | [
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"CS(=O)(=O)c1ccccc1NCc1cn(CC(=O)O)nn1",
"COCc1nnc(NC(=O)c2cc(=O)c(OC)cn2C)s1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"CN(Cc1ccccn1)S(=O)(=O)c1cnn(CC(=O)O)c1",
"Cc1ccc(S(=O)(=O)NCCn... | [
0.15399070084095,
0.14921528100967407,
0.14898622035980225,
0.14897429943084717,
0.14865568280220032,
0.1482430249452591,
0.14716632664203644,
0.14671611785888672,
0.14669091999530792,
0.14561186730861664,
0.14491088688373566,
0.1446484923362732,
0.1444433629512787,
0.14442428946495056,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,721 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 20 | null | null | 212 | 2,027 | 0.109007 | COc1ccc(OCCSc2nnnn2CC(=O)O)cc1 | 0.149819 | [
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"Cc1ccccc1S(=O)(=O)NCc1cn(CC(=O)O)nn1",
"CS(=O)(=O)c1ccccc1NCc1cn(CC(=O)O)nn1",
"COCc1nnc(NC(=O)c2cc(=O)c(OC)cn2C)s1",
"Cc1ccc(S(=O)(=O)NCCn2ccnn2)c... | [
0.14981910586357117,
0.1481776088476181,
0.14147497713565826,
0.13580825924873352,
0.1352863907814026,
0.13517111539840698,
0.13510119915008545,
0.132679283618927,
0.1323331594467163,
0.13219183683395386,
0.1316235065460205,
0.13067150115966797,
0.12993693351745605,
0.12988290190696716,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,722 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 60 | null | null | 477 | 2,027 | 0.073677 | CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | 0.130959 | [
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"CCOC(=O)CNC(=O)CNc1cnc2sccn2c1=O",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"NCc1cn[nH]c1S(=O)(... | [
0.13095854222774506,
0.12485691905021667,
0.12287518382072449,
0.12241479754447937,
0.1219458281993866,
0.12109173089265823,
0.11912566423416138,
0.11585173010826111,
0.11474888026714325,
0.11460324376821518,
0.11076344549655914,
0.10952114313840866,
0.10901317000389099,
0.1087266281247139... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,723 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 30 | null | null | 260 | 2,027 | 0.091881 | COc1ccc(OCCSc2nnnn2CC(=O)O)cc1 | 0.131595 | [
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"COCc1nnc(NC(=O)c2cc(=O)c(OC)cn2C)s1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"Cc1ccccc1S(=O)(=O)NCc1... | [
0.13159547746181488,
0.1312648504972458,
0.12930887937545776,
0.12272624671459198,
0.12067461013793945,
0.12044154107570648,
0.11992790549993515,
0.1173807680606842,
0.11532992124557495,
0.11488845944404602,
0.11448138952255249,
0.11412970721721649,
0.11370093375444412,
0.11336471885442734... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,724 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M+H]+ | null | null | 311.08085 | 20 | null | null | 150 | 2,027 | 0.108642 | COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1 | 0.135743 | [
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"CS(=O)(=O)c1ccc(NCCn2cc(C(=O)O)nn2)cc1",
"CCn1c(SCC(=O)OCC(N)=O)nnc1-c1ccco1",
"CN(Cc1ccccn1)S(=O)(=O)c1cnn(CC(=O)O)c1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"CNC(=O)c1[nH]ncc1NS(=O)(=O)c1c... | [
0.1357431560754776,
0.13260141015052795,
0.13223221898078918,
0.13198530673980713,
0.12745216488838196,
0.12660571932792664,
0.12592393159866333,
0.12579971551895142,
0.12575304508209229,
0.12536576390266418,
0.12472846359014511,
0.12471173703670502,
0.12452052533626556,
0.1243038699030876... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,725 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 421 | 2,028 | 0.116551 | COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1 | 0.161086 | [
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"COc1ccc(CSc2nnnn2CC(=O)O)cc1OC",
"COCc1cc(-c2nnc(SCC(=O)O)n2C2CC2)no1",
"Cc1ccc(S(=O)(=O)NCCn2ccnn2)cc1C(=O)O",
"CS(=O)(=O)c1ccccc1NCc1cn(CC(=O)O)nn1",
"... | [
0.16108568012714386,
0.16010701656341553,
0.1594521850347519,
0.15689976513385773,
0.15366482734680176,
0.15106362104415894,
0.14988113939762115,
0.14984367787837982,
0.14740483462810516,
0.14656805992126465,
0.14641070365905762,
0.14618460834026337,
0.1459207534790039,
0.14588725566864014... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,726 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 817 | 2,028 | 0.085726 | CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1 | 0.145253 | [
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COCc1nnc(NC(=O)c2cc(=O)c(OC)cn2C)s1",
"Cc1ccccc1S(=O)(=O)NCc1... | [
0.14525315165519714,
0.14315387606620789,
0.14225298166275024,
0.14092816412448883,
0.13892751932144165,
0.13492844998836517,
0.1341751366853714,
0.13290540874004364,
0.13235178589820862,
0.1314544379711151,
0.1298738718032837,
0.12919513881206512,
0.1288180649280548,
0.12865014374256134,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,727 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 60 | null | null | 858 | 2,028 | 0.05777 | CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2 | 0.127689 | [
"CNCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"CCOC(=O)CNC(=O)CNc1cnc2sccn2c1=O",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"NCc1cn[nH]c1S(=O)(=O)Nc1ccc2c(c1)OCCO2",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"Cc1cc2c(cc1S(=O)(=... | [
0.1276889443397522,
0.12263298034667969,
0.12138107419013977,
0.12000361829996109,
0.11835935711860657,
0.11773573607206345,
0.11554798483848572,
0.11457446217536926,
0.11216749250888824,
0.11051197350025177,
0.10811197012662888,
0.1068083792924881,
0.10618524253368378,
0.10607371479272842... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,728 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 30 | null | null | 1,051 | 2,028 | 0.060836 | Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1 | 0.120706 | [
"Cc1cn2c(CC(=O)NCC(=O)NCC(=O)O)csc2n1",
"CS(=O)(=O)c1ccc(OCCNC(=O)c2cn[nH]n2)cc1",
"Nc1ccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)cc1",
"Nc1cccc(OCCS(=O)(=O)Nc2ccc(=O)[nH]n2)c1",
"COc1ccc(OCCSc2nnnn2CC(=O)O)cc1",
"COCc1nnc(NC(=O)Cn2cccc(OC)c2=O)s1",
"COCc1nnc(NC(=O)c2cc(=O)c(OC)cn2C)s1",
"COCCSc1nc(N)c(NC(=O)c2... | [
0.1207064762711525,
0.11925479024648666,
0.11828260868787766,
0.1143910363316536,
0.11172057688236237,
0.11021700501441956,
0.11013004183769226,
0.10971003025770187,
0.10755933076143265,
0.10697615146636963,
0.10686228424310684,
0.10684257745742798,
0.1064862385392189,
0.10566417872905731,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,729 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M+H]+ | null | null | 311.08085 | 20 | null | null | 747 | 2,028 | 0.100938 | COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1 | 0.156312 | [
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CN(C)S(=O)(=O)c1cccc(Cn2cc(C(=O)O)nn2)c1",
"Cn1cc(S(=O)(=O)Nc2cccc(N)c2)c(=O)n(C)c1=O",
"Cn1cc(S(=O)(=O)NCc2ccncc2)c(=O)n(C)c1=O",
"CC(C)NC(=O)... | [
0.1563115268945694,
0.15604765713214874,
0.1553604155778885,
0.15049436688423157,
0.1478745937347412,
0.14769065380096436,
0.14738938212394714,
0.14628200232982635,
0.14486989378929138,
0.14269952476024628,
0.14218775928020477,
0.14184556901454926,
0.14176012575626373,
0.14140629768371582,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,730 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 623 | 2,028 | 0.089342 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.187437 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C)cc1",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
"COc1cc(OC)cc(-n2c(N)nnc2SCC(=O)O)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC... | [
0.1874367594718933,
0.1754636913537979,
0.17041513323783875,
0.16924819350242615,
0.1685163527727127,
0.16777893900871277,
0.1665581464767456,
0.16462358832359314,
0.1645379513502121,
0.16432414948940277,
0.1636006236076355,
0.15881489217281342,
0.15743151307106018,
0.15638935565948486,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,731 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 643 | 2,028 | 0.080869 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.175658 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C)cc1",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(OC)cc(-n2c(N)nnc2SCC(=O)O)c1",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c(=O... | [
0.17565816640853882,
0.16511382162570953,
0.1601024866104126,
0.16001880168914795,
0.159855917096138,
0.15917475521564484,
0.15612296760082245,
0.1552702784538269,
0.15442201495170593,
0.1533362716436386,
0.15323539078235626,
0.1511818915605545,
0.14822839200496674,
0.14564506709575653,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,732 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 60 | null | null | 856 | 2,028 | 0.091185 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.174534 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"CN(C)S(=O)(=O)c1cccc(Cn2cc(C(=O)O)nn2)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC... | [
0.17453446984291077,
0.1615239828824997,
0.15917085111141205,
0.1587970107793808,
0.1556691825389862,
0.1555662304162979,
0.15518972277641296,
0.15374606847763062,
0.1532764881849289,
0.1525309532880783,
0.15238431096076965,
0.15196233987808228,
0.1515490710735321,
0.15025226771831512,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,733 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 682 | 2,028 | 0.051627 | CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1 | 0.121414 | [
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1",
"COc1cc(OC)cc(-n2c(N)nnc2SCC(=O)O)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CC(C)(C(=O)O)n1nnc(S(=O)(=O)c2ccccc2)c1N",
"CN(C)S(=O)(=O)c1cccc(Nc2nc(O)cc(=O)[nH]2)c1",
"CO... | [
0.12141434848308563,
0.11076782643795013,
0.1091860756278038,
0.10911425203084946,
0.10851068794727325,
0.10534877330064774,
0.10364818572998047,
0.10364185273647308,
0.10035096108913422,
0.10018816590309143,
0.09962470829486847,
0.09910546988248825,
0.09861579537391663,
0.0985401198267936... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,734 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 45 | null | null | 764 | 2,028 | 0.085012 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.179745 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C)cc1",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c(... | [
0.17974507808685303,
0.16431596875190735,
0.1623484194278717,
0.15911871194839478,
0.1590687334537506,
0.15747931599617004,
0.15588133037090302,
0.15581387281417847,
0.15312251448631287,
0.15258973836898804,
0.15094467997550964,
0.1507507860660553,
0.14994606375694275,
0.14981180429458618,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,735 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 60 | null | null | 857 | 2,028 | 0.091202 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.174556 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"CN(C)S(=O)(=O)c1cccc(Cn2cc(C(=O)O)nn2)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC... | [
0.1745564192533493,
0.16154059767723083,
0.15918168425559998,
0.15881195664405823,
0.15566694736480713,
0.15558037161827087,
0.1552131026983261,
0.15375946462154388,
0.1532922089099884,
0.15254774689674377,
0.15239359438419342,
0.1519816368818283,
0.15156972408294678,
0.15026146173477173,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,736 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 672 | 2,028 | 0.051783 | CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1 | 0.121421 | [
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"COc1cc(OC)cc(-n2c(N)nnc2SCC(=O)O)c1",
"NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CC(C)(C(=O)O)n1nnc(S(=O)(=O)c2ccccc2)c1N",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CN(C)S(... | [
0.12142053246498108,
0.11080474406480789,
0.10933572053909302,
0.1092267632484436,
0.10836796462535858,
0.10559097677469254,
0.10384291410446167,
0.10368192940950394,
0.10047359764575958,
0.10045032203197479,
0.09939979016780853,
0.0993172824382782,
0.09876678138971329,
0.09874749183654785... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,737 | test | COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 | [M-H]- | null | null | 309.0663 | 45 | null | null | 758 | 2,028 | 0.084753 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.180067 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C)cc1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc... | [
0.18006689846515656,
0.16462047398090363,
0.16239991784095764,
0.1594313532114029,
0.1592845767736435,
0.15795469284057617,
0.15655462443828583,
0.15637873113155365,
0.15312613546848297,
0.15266656875610352,
0.15134413540363312,
0.15040826797485352,
0.15025769174098969,
0.14943881332874298... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,738 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 241 | 2,027 | 0.11433 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.186943 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C)cc1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c... | [
0.18694275617599487,
0.17144295573234558,
0.16937920451164246,
0.1691339612007141,
0.16751229763031006,
0.1655549705028534,
0.16545164585113525,
0.16502085328102112,
0.16495762765407562,
0.1613428145647049,
0.16038478910923004,
0.15952986478805542,
0.15856744349002838,
0.1550072431564331,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,739 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 205 | 2,027 | 0.10509 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.167237 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CC(C)S(=O)(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1N",
"CN(C)S(=O)(=O)c1ccc(-n2cc(N)c(C(=O)O)n2)cc1",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C)cc1",
"COc1cc(OC)cc(-n2c(N)nnc2SCC(=O)O)c1",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c(=O... | [
0.16723749041557312,
0.15512652695178986,
0.15385887026786804,
0.15198785066604614,
0.15194618701934814,
0.14989612996578217,
0.14955228567123413,
0.1473768651485443,
0.14698752760887146,
0.14607131481170654,
0.1442987322807312,
0.14286582171916962,
0.14222970604896545,
0.14153540134429932... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,740 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M-H]- | null | null | 309.0663 | 60 | null | null | 137 | 2,027 | 0.114787 | CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21 | 0.155184 | [
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"CN(C)S(=O)(=O)c1cccc(Cn2cc(C(=O)O)nn2)c1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CN(C)S(=O)(=O)c1ccccc1-n1cc(N)c(C(=O)O... | [
0.1551843285560608,
0.14726144075393677,
0.14709240198135376,
0.14070016145706177,
0.13999681174755096,
0.13948749005794525,
0.13811084628105164,
0.13685943186283112,
0.13680146634578705,
0.1363634318113327,
0.13625437021255493,
0.13620229065418243,
0.13618046045303345,
0.1361057311296463,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,741 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M-H]- | null | null | 309.0663 | 20 | null | null | 82 | 2,027 | 0.083273 | CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1 | 0.121726 | [
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(OC)cc(-n2c(N)nnc2SCC(=O)O)c1",
"CN(C)S(=O)(=O)c1cccc(Nc2nc(O)cc(=O)[nH]2)c1",
"CC(C)(C(=O)O)n1nnc(S(=O)(=O)c2ccccc2)c1N",
"CO... | [
0.12172617018222809,
0.11077669262886047,
0.11065374314785004,
0.10956872999668121,
0.10757105052471161,
0.1045161560177803,
0.10422661900520325,
0.10290049016475677,
0.1009015142917633,
0.09977198392152786,
0.09974957257509232,
0.09955264627933502,
0.0988548994064331,
0.09865987300872803,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,742 | test | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | [M-H]- | null | null | 309.0663 | 45 | null | null | 188 | 2,027 | 0.105595 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.16 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"CN(C)S(=O)(=O)c1ccc(-c2c(C(=O)O)nnn2C)cc1",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"CCOC(=O)Cc1nc2[nH]c(SC)c(C(N)=O)c2c(=... | [
0.15999971330165863,
0.1538372039794922,
0.15209263563156128,
0.14723628759384155,
0.14202582836151123,
0.14191457629203796,
0.14178219437599182,
0.1411409080028534,
0.14103847742080688,
0.14007331430912018,
0.1400367021560669,
0.13900531828403473,
0.13772441446781158,
0.13544195890426636,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,743 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M-H]- | null | null | 309.0663 | 20 | null | null | 167 | 2,027 | 0.082339 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.121558 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"COc1ccc(Cn2c(CO)nnc2SCC(=O)O)cn1",
"Cc1nc(C2CC2)nc(SCC(=O)NC(N)=O)c1C(=O)O",
"COc1cc(O)c(Cc2n[... | [
0.12155753374099731,
0.11696590483188629,
0.11636250466108322,
0.11592739075422287,
0.11479547619819641,
0.10978811234235764,
0.10876313596963882,
0.10743875056505203,
0.10743528604507446,
0.10568925738334656,
0.104923777282238,
0.10351262241601944,
0.10342834889888763,
0.1022752895951271,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,744 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M-H]- | null | null | 309.0663 | 20 | null | null | 212 | 2,027 | 0.085702 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.139319 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
"COc1ccc(C2NC(=S)NC(N)=C2C(N)=O)c(O)c1O",
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"C... | [
0.13931933045387268,
0.13322265446186066,
0.12829717993736267,
0.12642109394073486,
0.1234218031167984,
0.12263379245996475,
0.12251964211463928,
0.12149606645107269,
0.11971267312765121,
0.11923855543136597,
0.11794319748878479,
0.11762465536594391,
0.1166919618844986,
0.116328164935112,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,745 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M-H]- | null | null | 309.0663 | 60 | null | null | 179 | 2,027 | 0.097445 | CCn1c(SCC(=O)OCC(N)=O)nnc1-c1ccco1 | 0.12268 | [
"CCn1c(SCC(=O)OCC(N)=O)nnc1-c1ccco1",
"COc1cc(Cn2c(CO)nnc2SCC(=O)O)ccn1",
"N#CC(=CNCCO)C(=O)Nc1ccc(S(N)(=O)=O)cc1",
"CN(Cc1ccccn1)S(=O)(=O)c1cnn(CC(=O)O)c1",
"CCN(c1ccncc1)S(=O)(=O)c1cnn(CC(=O)O)c1",
"CCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)NCc1ccco1",
"CS(=O)(=O)c1ccc(NCCn2cc(C(=O)O)nn2)cc1",
"CC(C)NC(=O)NC(=... | [
0.12268049269914627,
0.12119101732969284,
0.11970305442810059,
0.11968141794204712,
0.11947524547576904,
0.11872770637273788,
0.11831034719944,
0.11797530949115753,
0.1179269403219223,
0.11777041852474213,
0.11773256957530975,
0.11739519238471985,
0.11680927872657776,
0.11666486412286758,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,746 | test | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | [M-H]- | null | null | 309.0663 | 30 | null | null | 173 | 2,027 | 0.085379 | COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1 | 0.134497 | [
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)c(O)c(OC)c1",
"CC(=O)Cn1c(=O)c2c(nc(CC(=O)S)n2C)n(C)c1=O",
"CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1",
"COc1cc(Cc2n[nH]c(=S)n(N)c2=O)cc(O)c1OC",
"CS(=O)(=O)NCCn1c(=O)c(C(N)=O)cc2ncccc21",
"Cn1c(N)c(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O",
"COc1cc(O)c(Cc2n[nH]c(=S)n(N)c2=O)c(OC)c1",
... | [
0.13449659943580627,
0.13040944933891296,
0.12789228558540344,
0.12284515053033829,
0.11912976205348969,
0.11905185878276825,
0.11826962977647781,
0.1180814802646637,
0.11591466516256332,
0.11576752364635468,
0.11534544825553894,
0.11392660439014435,
0.11312374472618103,
0.1123240888118743... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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