sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
504,247 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M-H]- | null | null | 322.04787 | 60 | null | null | 38 | 179 | 0.086787 | C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F | 0.118783 | [
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1=CC2=NC=CN2C(=C1)OCCCNS(=O)... | [
0.1187828928232193,
0.11826618760824203,
0.11820312589406967,
0.11398020386695862,
0.10982800275087357,
0.10703861713409424,
0.10607035458087921,
0.10589367151260376,
0.10456167161464691,
0.10452917218208313,
0.10408797860145569,
0.10110361129045486,
0.09997697919607162,
0.0998509451746940... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,248 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M-H]- | null | null | 322.04787 | 30 | null | null | 67 | 179 | 0.087569 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.122464 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"CC1=C(SC(=N1)CNC(=O)NC2(CC2)C... | [
0.12246372550725937,
0.12217754125595093,
0.12110873311758041,
0.12016291171312332,
0.11721257865428925,
0.11643870919942856,
0.11379870772361755,
0.11258099228143692,
0.11201633512973785,
0.1113976538181305,
0.11085311323404312,
0.10977078974246979,
0.10932502895593643,
0.1086129322648048... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,249 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M-H]- | null | null | 322.04787 | 20 | null | null | 94 | 179 | 0.076394 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.125338 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"CC1=C(SC(=N1)CNC(=O)NC2(CC2)C(F)(F)F)C(=O)O",
"C1CN(CCC1C(=O)O)C(=O)NC2=NC=C(S... | [
0.12533754110336304,
0.11800892651081085,
0.11704251170158386,
0.11524254083633423,
0.11489135771989822,
0.11463797092437744,
0.11333194375038147,
0.11301534622907639,
0.11105354875326157,
0.11102133244276047,
0.10961422324180603,
0.10852299630641937,
0.10852037370204926,
0.108473330736160... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,250 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M-H]- | null | null | 322.04787 | 60 | null | null | 38 | 179 | 0.086718 | C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F | 0.118991 | [
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(NC=C2S(=O)(=O)N(CCO)... | [
0.11899114400148392,
0.11874160915613174,
0.11853466182947159,
0.11451137065887451,
0.11000210791826248,
0.107170470058918,
0.10645915567874908,
0.106357641518116,
0.104941226541996,
0.10492227226495743,
0.10435155779123306,
0.10115417838096619,
0.10036417841911316,
0.10003912448883057,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,251 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M-H]- | null | null | 322.04787 | 30 | null | null | 68 | 179 | 0.08765 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.122965 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"CC1=C(SC(=N1)CNC(=O)NC2(CC2)C... | [
0.1229645237326622,
0.1224631667137146,
0.12146218866109848,
0.12068603932857513,
0.11776924133300781,
0.11673042178153992,
0.11401829123497009,
0.11295478045940399,
0.11228284239768982,
0.11154528707265854,
0.11130858212709427,
0.11010832339525223,
0.10948658734560013,
0.10909221321344376... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,252 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M-H]- | null | null | 322.04787 | 20 | null | null | 94 | 179 | 0.076388 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.125453 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"CC1=C(SC(=N1)CNC(=O)NC2(CC2)C(F)(F)F)C(=O)O",
"C1CN(CCC1C(=O)O)C(=O)NC2=NC=C(S... | [
0.12545309960842133,
0.11806508898735046,
0.11709406226873398,
0.11529270559549332,
0.11497833579778671,
0.11469324678182602,
0.11337070167064667,
0.11305594444274902,
0.11115425080060959,
0.11107667535543442,
0.10969012975692749,
0.10861492902040482,
0.10857296735048294,
0.108548976480960... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,253 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M+H]+ | null | null | 324.06242 | 20 | null | null | 102 | 179 | 0.069514 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.122309 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1CC1S(=O)(=O)NC2=C(C=C(C=C2)... | [
0.12230922281742096,
0.1174190416932106,
0.1162979006767273,
0.11431719362735748,
0.11310911178588867,
0.11076243221759796,
0.10937279462814331,
0.10824891179800034,
0.1071544736623764,
0.10699265450239182,
0.10563580691814423,
0.10548913478851318,
0.10538419336080551,
0.10529424250125885,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,254 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M+H]+ | null | null | 324.06242 | 20 | null | null | 103 | 179 | 0.05179 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.105803 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1CN(CCC1C(=O)O)C(=O)NC2=NC=C(S2)C(F)(F)F",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"CC1=C(SC(=N1)CNC(=O)NC2(CC2)C(F)(F)F)C(=O)O",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1CC1S(=O)(=O)NC2=C(C=C(C=C2)C(... | [
0.10580327361822128,
0.09870365262031555,
0.09213895350694656,
0.09127930551767349,
0.0908440351486206,
0.09078362584114075,
0.0895329937338829,
0.08891266584396362,
0.08888021111488342,
0.08708977699279785,
0.08694145828485489,
0.08633790165185928,
0.08564253896474838,
0.08544162660837173... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,255 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M+H]+ | null | null | 324.06242 | 60 | null | null | 111 | 179 | 0.043223 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.099436 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1CC1S(=O)(=O)NC2=C(C=C(C=C2)C(F)(F)F)C(=NO)N",
"C1CN(CCC1C(=O)O)C(=O)NC2=NC=C(S2)C(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=... | [
0.09943599253892899,
0.09285073727369308,
0.08497008681297302,
0.08488349616527557,
0.08437348902225494,
0.08370049297809601,
0.08351272344589233,
0.08324785530567169,
0.08176688849925995,
0.08062336593866348,
0.08053822815418243,
0.08005973696708679,
0.07912133634090424,
0.078463971614837... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,256 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M+H]+ | null | null | 324.06242 | 30 | null | null | 88 | 179 | 0.061764 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.107229 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1CN(CCC1C(=O)O)C(=O)NC2=NC=C(S2)C(F)(F)F",
"CC1=C(SC(=N1)CNC(=O)NC2(CC2)C(F)(F)F)C(=O)O",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1CN(CCC1CC(=O)OC(=O)C(F)(F)F)C2=... | [
0.10722921043634415,
0.10230877250432968,
0.09765604883432388,
0.096629798412323,
0.09603972733020782,
0.09436572343111038,
0.09291832149028778,
0.09166689962148666,
0.09078468382358551,
0.09035605192184448,
0.09028346836566925,
0.08978813886642456,
0.08923333883285522,
0.0891382172703743,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,257 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M+H]+ | null | null | 324.06242 | 20 | null | null | 90 | 179 | 0.059345 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.104862 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1CN(CCC1C(=O)O)C(=O)NC2=NC=C(S2)C(F)(F)F",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"CC1=C(SC(=N1)CNC(=O)NC2(CC2)C(F)(F)F)C(=O)O",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(... | [
0.10486210882663727,
0.09963203221559525,
0.09607087075710297,
0.0945255234837532,
0.09423331916332245,
0.09310618788003922,
0.09204630553722382,
0.0920390710234642,
0.08886253088712692,
0.08847177028656006,
0.08845293521881104,
0.08839753270149231,
0.08803687989711761,
0.08774871379137039... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,258 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M-H]- | null | null | 322.04787 | 20 | null | null | 13 | 179 | 0.09414 | C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O | 0.116763 | [
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1=CC2=C(NC=C2S(=O)(=O)N(CCO)CC(F)(F)F)N=C1",
"C1CS(=O)(=O)CCN1C2=C(C=CC(=N2)C(F)(F)F)C(=O)N",
"C1CN(C2=CC=CC=C2C1=NO)S... | [
0.11676259338855743,
0.1152997761964798,
0.11288025975227356,
0.11029330641031265,
0.10938403010368347,
0.10192080587148666,
0.10185696929693222,
0.09876003861427307,
0.09795450419187546,
0.09781469404697418,
0.09420096129179001,
0.09414350986480713,
0.09414040297269821,
0.0940089002251625... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,259 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M-H]- | null | null | 322.04787 | 20 | null | null | 12 | 179 | 0.099905 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.120623 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1=CC2=C(NC=C2S(=O)(=O)N(CCO)CC(F)(F)F)N=C1",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1CS(=O)(=O)CCN1C2=C(C=CC(=... | [
0.1206231489777565,
0.11967000365257263,
0.11414887011051178,
0.11379378288984299,
0.10987546294927597,
0.10666663199663162,
0.10599174350500107,
0.10545723140239716,
0.10462489724159241,
0.10295520722866058,
0.10050790756940842,
0.09990464150905609,
0.09889708459377289,
0.0982373207807540... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,260 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M-H]- | null | null | 322.04787 | 45 | null | null | 16 | 179 | 0.102391 | C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F | 0.124469 | [
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1=CC2=NC=CN2C(=C1)OCCCNS(=O)... | [
0.12446903437376022,
0.12066435813903809,
0.12046615779399872,
0.11578710377216339,
0.11262616515159607,
0.11256295442581177,
0.10953155159950256,
0.10895884037017822,
0.10879616439342499,
0.10755787789821625,
0.10622045397758484,
0.10595491528511047,
0.10351348668336868,
0.103472903370857... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,261 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M-H]- | null | null | 322.04787 | 60 | null | null | 18 | 179 | 0.098418 | C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F | 0.124616 | [
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1CSC2=NC=C(C(=O)N21)C(=O)N(CCO)CC(F)(F)F",
"C1=CC2=C(NC=C2S(=O)(=O)N(CCO)CC(F)(F)F)N=C1",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(... | [
0.12461565434932709,
0.12107254564762115,
0.11591348797082901,
0.11568572372198105,
0.11170283704996109,
0.11012618243694305,
0.10877743363380432,
0.1083989143371582,
0.1083548367023468,
0.10766839236021042,
0.10236971825361252,
0.10188686847686768,
0.10050142556428909,
0.10012421756982803... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,262 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M-H]- | null | null | 322.04787 | 20 | null | null | 5 | 179 | 0.094529 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.114155 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1CC1S(=O)(=O)NC2=C(C=C(C=C2)C(F)(F)F)C(=NO)N",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1",
"C1=CC2=C(C=C1S(=O)(=O)NCCOCC(F)(F)F)NN=C2",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(... | [
0.11415508389472961,
0.09565487504005432,
0.095311738550663,
0.09517528861761093,
0.09452945739030838,
0.09450574964284897,
0.09268976747989655,
0.09108812361955643,
0.08989118039608002,
0.08887777477502823,
0.08832964301109314,
0.08827938139438629,
0.08651658892631531,
0.08616069704294205... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,263 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M-H]- | null | null | 322.04787 | 20 | null | null | 6 | 179 | 0.094584 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.114453 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1CC1S(=O)(=O)NC2=C(C=C(C=C2)C(F)(F)F)C(=NO)N",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1S(=O)(=O)NCCOCC(F)(F)F)NN=C2",
"Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(... | [
0.11445318907499313,
0.09598333388566971,
0.09558305889368057,
0.0952553004026413,
0.09476970136165619,
0.094583660364151,
0.0928417444229126,
0.09110996127128601,
0.08998306840658188,
0.0893082544207573,
0.08843374997377396,
0.088394396007061,
0.08677954971790314,
0.08660450577735901,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,264 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M-H]- | null | null | 322.04787 | 45 | null | null | 16 | 179 | 0.102613 | C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F | 0.124259 | [
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(NC=C2S(=O)(=O)N(CCO)... | [
0.12425930052995682,
0.12226275354623795,
0.1221090778708458,
0.11758355796337128,
0.11302082240581512,
0.11256878823041916,
0.11048723757266998,
0.11025816947221756,
0.10994070023298264,
0.1077401340007782,
0.10730529576539993,
0.10634816437959671,
0.104576475918293,
0.10447569191455841,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,265 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M-H]- | null | null | 322.04787 | 60 | null | null | 18 | 179 | 0.098605 | C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F | 0.124459 | [
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1CSC2=NC=C(C(=O)N21)C(=O)N(CCO)CC(F)(F)F",
"C1=CC2=C(NC=C2S(=O)(=O)N(CCO)CC(F)(F)F)N=C1",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(... | [
0.1244586780667305,
0.12162357568740845,
0.11662710458040237,
0.11657191812992096,
0.11154452711343765,
0.11077877879142761,
0.10900745540857315,
0.1085411086678505,
0.10839971899986267,
0.1081881895661354,
0.10304561257362366,
0.10238571465015411,
0.10064626485109329,
0.10048029571771622,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,266 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M+Cl]- | null | null | 358.02455 | 20 | null | null | 15 | 179 | 0.099398 | C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O | 0.122389 | [
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(NC=C2S(=O)(=O)N(CCO)CC(F)(F)F)N=C1",
"C1CS(=O)(=O)CCN1C2=C(C=CC(=N2)C(F)(F)F)C(=O)N",
"C1CN(C2=CC=CC=C2C1=NO)S... | [
0.12238916009664536,
0.12157316505908966,
0.11703026294708252,
0.11541183292865753,
0.11359584331512451,
0.10852297395467758,
0.10685892403125763,
0.10667004436254501,
0.10654044151306152,
0.10530606657266617,
0.101730115711689,
0.1014447882771492,
0.09995532035827637,
0.09973488003015518,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,267 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M+Cl]- | null | null | 358.02455 | 20 | null | null | 10 | 179 | 0.100383 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.122174 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1S(=O)(=O)NCCOCC(F)(F)F)NN=C2",
"C1=CC2=C(NC=C2S(=O)(=O)N(CCO)CC(F)(F)F)N=C1",
"C1CC1S(=O)(=O)NC2=C(C=C(C=C... | [
0.12217440456151962,
0.11469431221485138,
0.10908453166484833,
0.10864908248186111,
0.10598956048488617,
0.10563956201076508,
0.10560693591833115,
0.10523341596126556,
0.1019979938864708,
0.10038333386182785,
0.0996146947145462,
0.09952355921268463,
0.09746325761079788,
0.09678122401237488... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,268 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M+Cl]- | null | null | 358.02455 | 60 | null | null | 17 | 179 | 0.103325 | C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F | 0.126051 | [
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1=CC2=NC=CN2C(=C1)OCCCNS(=O)... | [
0.1260509341955185,
0.122842937707901,
0.12242384999990463,
0.11830037832260132,
0.11390990018844604,
0.11367989331483841,
0.11159823834896088,
0.11145149916410446,
0.11087009310722351,
0.10942481458187103,
0.10805647820234299,
0.10698322206735611,
0.10509313642978668,
0.10477376729249954,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,269 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M+Cl]- | null | null | 358.02455 | 15 | null | null | 2 | 179 | 0.08889 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.106533 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1CC1S(=O)(=O)NC2=C(C=C(C=C2)C(F)(F)F)C(=NO)N",
"C1=CC2=C(C=C1S(=O)(=O)NCCOCC(F)(F)F)NN=C2",
"C1CN(CCC1CC(=O)OC(=O)C(F)(F)F)C2=NN=CS2",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC... | [
0.10653309524059296,
0.08888974040746689,
0.08668167889118195,
0.08589460700750351,
0.0854141116142273,
0.08511295914649963,
0.08397594094276428,
0.08377356082201004,
0.0834672823548317,
0.08274821937084198,
0.08159089088439941,
0.07935307174921036,
0.07791490852832794,
0.07783163338899612... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,270 | test | Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 | [M+Cl]- | null | null | 358.02455 | 20 | null | null | 2 | 179 | 0.09054 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.107049 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1CN(CCC1CC(=O)OC(=O)C(F)(F)F)C2=NN=CS2",
"C1=CC2=C(C=C1S(=O)(=O)NCCOCC(F)(F)F)NN=C2",
"C1CC1S(=O)(=O)NC2=C(C=C(C=C2)C(F)(F)F)C(=NO)N",
"C1CN(CCC1C(=O)O)C(=O)NC2=NC=C(S2... | [
0.10704866796731949,
0.090540312230587,
0.08869859576225281,
0.08717724680900574,
0.08642395585775375,
0.08618619292974472,
0.0852484181523323,
0.0852033793926239,
0.0843925029039383,
0.08410002291202545,
0.08316010236740112,
0.08132219314575195,
0.08026976883411407,
0.07858138531446457,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,271 | test | Cc1ccccc1C1(C(=O)O)CC1 | [M-H2O]+ | null | null | 158.07262 | 20 | null | null | 2,760 | 4,349 | 0.072814 | C1=CC=C(C=C1)OCC#CCCO | 0.163508 | [
"C1=CC=C(C=C1)OCC#CCCO",
"CC#CC1=CC(=C(C=C1)CO)CO",
"CC#CCC(=O)C1=C(OC(=C1)C)C",
"C1=CC(=CC(=C1)C#CCCO)CO",
"CC1=CC(=C(C=C1)OCC#C)CO",
"CC1=CC(=C(C=C1)C#CCCO)O",
"CC#CC1=C(C=C(C=C1)OC)CO",
"CC#CCCC(=O)C1=C(OC=C1)C",
"C1=CC=C(C=C1)C#CCOCCO",
"CC#CCCC(=O)C1=COC(=C1)C",
"CC1=C(OC(=C1C(=O)CC#C)C)C",... | [
0.16350816190242767,
0.1619454175233841,
0.16138365864753723,
0.1591736227273941,
0.1580650508403778,
0.15616242587566376,
0.15613757073879242,
0.15572404861450195,
0.1555050164461136,
0.15469536185264587,
0.15399189293384552,
0.1533452421426773,
0.1531050056219101,
0.1528138816356659,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,272 | test | Cc1ccccc1C1(C(=O)O)CC1 | [M-H2O]+ | null | null | 158.07262 | 20 | null | null | 2,693 | 4,349 | 0.089867 | CC#CC1(CC(=CO)C(=O)C=C1)C | 0.143773 | [
"CC#CC1(CC(=CO)C(=O)C=C1)C",
"CC#CC1=CC(=C(C=C1)CO)CO",
"CC1CC(=C(C1=O)C2=CC=CO2)C",
"CC1=C(OC(=C1C(=O)CC#C)C)C",
"CC#CCC(=O)C1=C(OC(=C1)C)C",
"C1=CC=C(C=C1)C#CCOCCO",
"C1=CC=C(C(=C1)C#CCCCO)O",
"C#CCCC1=CC(=C(C=C1)O)CO",
"CC#CC1=C(C=CC=C1CO)CO",
"COCOCC#CC1=CC=CC=C1",
"C1=CC(=CC(=C1)C#CCCO)CO",... | [
0.14377307891845703,
0.13796073198318481,
0.136777862906456,
0.1338624209165573,
0.13294021785259247,
0.1321132928133011,
0.13204923272132874,
0.13164232671260834,
0.13153643906116486,
0.13118262588977814,
0.13069602847099304,
0.12997888028621674,
0.12975341081619263,
0.12873657047748566,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,273 | test | Cc1ccccc1C1(C(=O)O)CC1 | [M-H2O]+ | null | null | 158.07262 | 60 | null | null | 3,661 | 4,349 | 0.013248 | CC#CC1(CC(=CO)C(=O)C=C1)C | 0.071047 | [
"CC#CC1(CC(=CO)C(=O)C=C1)C",
"CC1CC(=C(C1=O)C2=CC=CO2)C",
"CC#CC1=CC(=C(C=C1)CO)CO",
"CC1=CC2=C(C=C1)OCCCC2=O",
"CC(C#C)(C(C1=CC=CC=C1)O)O",
"CC#CC(CC1=CC=CC=C1)(O)O",
"CC([CH])C1COC(OC1)(C#C)C#C",
"C1CC(=C(C1)C#CCO)C#CCO",
"CC1=C(OC(=C1C(=O)CC#C)C)C",
"C#CC(CC(C1=CC=CC=C1)O)O",
"C#CC(C(CC1=CC=C... | [
0.0710470974445343,
0.07067633420228958,
0.06984525173902512,
0.06851918995380402,
0.0673949271440506,
0.06714063882827759,
0.06616152822971344,
0.06608694046735764,
0.06581343710422516,
0.06536431610584259,
0.0644383430480957,
0.06351195275783539,
0.06302610784769058,
0.0626126155257225,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,274 | test | Cc1ccccc1C1(C(=O)O)CC1 | [M-H2O]+ | null | null | 158.07262 | 15 | null | null | 449 | 4,349 | 0.14726 | C=CC(C1CO1)OC2=CC=CC=C2 | 0.175436 | [
"C=CC(C1CO1)OC2=CC=CC=C2",
"CCOCOC#CC1=CC=CC=C1",
"COCOCC#CC1=CC=CC=C1",
"CC#CCC(=O)C1=C(OC(=C1)C)C",
"C1=CC=C(C=C1)C#CCOCCO",
"CC#CCCC(=O)C1=C(OC=C1)C",
"C=CCC1C(O1)OC2=CC=CC=C2",
"COOCCC1=CC=CC=C1C#C",
"CCOCOC1=CC=CC=C1C#C",
"COCOCC1=CC=CC=C1C#C",
"CC#CCCC(=O)C1=CC=C(O1)C",
"COC1=CC=CC(=C1)C... | [
0.17543628811836243,
0.17472918331623077,
0.17468763887882233,
0.17029352486133575,
0.1698235422372818,
0.1683034747838974,
0.16755245625972748,
0.16747207939624786,
0.1674288958311081,
0.1673772633075714,
0.16713136434555054,
0.16682425141334534,
0.166044220328331,
0.16589711606502533,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,275 | test | Cc1ccccc1C1(C(=O)O)CC1 | [M-H2O]+ | null | null | 158.07262 | 20 | null | null | 769 | 4,349 | 0.141894 | COCOCC#CC1=CC=CC=C1 | 0.17585 | [
"COCOCC#CC1=CC=CC=C1",
"CCOCOC#CC1=CC=CC=C1",
"C=CC(C1CO1)OC2=CC=CC=C2",
"CC#CCC(=O)C1=C(OC(=C1)C)C",
"C1=CC=C(C=C1)C#CCOCCO",
"CC#CCCC(=O)C1=C(OC=C1)C",
"COC1=CC=CC(=C1)C#CCCO",
"CC#CCCC(=O)C1=CC=C(O1)C",
"COCOCC1=CC=CC=C1C#C",
"CCOCOC1=CC=CC=C1C#C",
"COOCCC1=CC=CC=C1C#C",
"CC#CCCC(=O)C1=COC(... | [
0.17585009336471558,
0.1754302829504013,
0.17191722989082336,
0.17190046608448029,
0.17155608534812927,
0.1697309911251068,
0.16828517615795135,
0.1677694022655487,
0.16757377982139587,
0.16756244003772736,
0.16750770807266235,
0.16750407218933105,
0.16679835319519043,
0.1663409024477005,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,276 | test | Cc1cc2c(cc1C)C(C(=O)O)CO2 | [M-H]- | null | null | 191.07137 | 20 | null | null | 52 | 5,374 | 0.085951 | C1CC2=C(C(=O)C3CCOC3=C2)OC1 | 0.098519 | [
"C1CC2=C(C(=O)C3CCOC3=C2)OC1",
"C1CC2C(C2OC1)C(=O)C3=CC=CO3",
"C=CC(=O)C=CCCC(=O)OCC#C",
"CC(=O)C1(CO1)C2=CC=C(C=C2)OC",
"CC(C(=O)C=C)(C(=O)C=C)C(=O)C=C",
"C1C2C1(COC2)C(=O)CC3=COC=C3",
"C1CC2C(CC1O2)C(=O)C3=COC=C3",
"C1C2C1(COC2)C(=O)CC3=CC=CO3",
"C1CC1(C(=O)O)OCC2=CC=CC=C2",
"C=C(C#CCCC#C)C(=O)O... | [
0.09851910173892975,
0.09757053107023239,
0.09739451855421066,
0.0971381813287735,
0.09694859385490417,
0.09624949842691422,
0.09558456391096115,
0.09512794017791748,
0.09468498080968857,
0.094563327729702,
0.09425703436136246,
0.09371400624513626,
0.0929466038942337,
0.09257340431213379,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,277 | test | Cc1cc2c(cc1C)C(C(=O)O)CO2 | [M-H]- | null | null | 191.07137 | 20 | null | null | 69 | 5,374 | 0.083855 | CC(C(=O)C=C)(C(=O)C=C)C(=O)C=C | 0.107846 | [
"CC(C(=O)C=C)(C(=O)C=C)C(=O)C=C",
"C=CC(=O)C=CCCC(=O)OCC#C",
"C=C(C#CCCC#C)C(=O)OCCO",
"CC(C#C)OCC#CCOC#CCO",
"CCC=CC(=C)C(=O)C#CC(=O)OC",
"C=CC(=O)OC(CC#C)C(CC#C)O",
"C=CC=CC(=O)C(C(=O)C=CC=C)O",
"C=CC(C#CC#CCCCC(=O)O)O",
"CC(=O)C(CC#C)(CC#C)C(=O)OC",
"CC(=C(C=CC=C)C(=O)C=C)C(=O)O",
"C1C(C(=O)C... | [
0.1078457459807396,
0.10682284086942673,
0.10622880607843399,
0.10414828360080719,
0.10206855088472366,
0.09936299920082092,
0.09855976700782776,
0.09821157157421112,
0.0971255898475647,
0.0966760516166687,
0.09665315598249435,
0.09602881968021393,
0.0938897579908371,
0.09344003349542618,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,278 | test | Cc1cc2c(cc1C)C(C(=O)O)CO2 | [M-H]- | null | null | 191.07137 | 60 | null | null | 194 | 5,374 | 0.041629 | CC(C(=O)C=C)(C(=O)C=C)C(=O)C=C | 0.07452 | [
"CC(C(=O)C=C)(C(=O)C=C)C(=O)C=C",
"C1C(C1O)COC2=CC=C(C=C2)C=O",
"C=C1CC(C(=O)C1)C2CC(=O)CC2=O",
"C1CC(C2=C(C1)C(=O)CC=C2)C(=O)O",
"CC1(C(O1)C(=O)C2=CC=CC=C2O)C",
"C1C(COC1O)C2=CC=C(C=C2)C=O",
"CC1C(OC(=O)C2=C1C=CC=C2O)C",
"C1CCC(C1)(C2=CC(=O)C=CC2=O)O",
"C1CC=C2CC(=O)C(=C2C1)CC(=O)O",
"C1C(C1O)C(C... | [
0.07452049851417542,
0.06277648359537125,
0.058711398392915726,
0.057539816945791245,
0.05738334357738495,
0.05562012270092964,
0.055524758994579315,
0.05531029775738716,
0.055216528475284576,
0.05519070476293564,
0.05486179143190384,
0.05468713492155075,
0.05453645437955856,
0.05437171459... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,279 | test | Cc1cc2c(cc1C)C(C(=O)O)CO2 | [M-H]- | null | null | 191.07137 | 15 | null | null | 77 | 5,374 | 0.082456 | C=CC(=O)C=CCCC(=O)OCC#C | 0.113633 | [
"C=CC(=O)C=CCCC(=O)OCC#C",
"C=C(C#CCCC#C)C(=O)OCCO",
"CC(C(=O)C=C)(C(=O)C=C)C(=O)C=C",
"CC(C#C)OCC#CCOC#CCO",
"CCC=CC(=C)C(=O)C#CC(=O)OC",
"C=CC(=O)OC(CC#C)C(CC#C)O",
"C=CC(C#CC#CCCCC(=O)O)O",
"C=CC=CC(=O)C(C(=O)C=CC=C)O",
"CC(=O)OC(C=CCOCC#C)C#C",
"CC(=C(C=CC=C)C(=O)C=C)C(=O)O",
"CC(=C)COCC#CCO... | [
0.11363347619771957,
0.112979456782341,
0.10939837992191315,
0.1080625131726265,
0.10598166286945343,
0.10593436658382416,
0.10512545704841614,
0.10393531620502472,
0.10219249874353409,
0.10075701773166656,
0.10032495111227036,
0.10012903064489365,
0.09647314995527267,
0.0943993330001831,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,280 | test | Cc1cc2c(cc1C)C(C(=O)O)CO2 | [M-H]- | null | null | 191.07137 | 20 | null | null | 44 | 5,374 | 0.086696 | C=CC(=O)C=CCCC(=O)OCC#C | 0.113932 | [
"C=CC(=O)C=CCCC(=O)OCC#C",
"C=C(C#CCCC#C)C(=O)OCCO",
"CC(C(=O)C=C)(C(=O)C=C)C(=O)C=C",
"C=CC(=O)OC(CC#C)C(CC#C)O",
"CC(C#C)OCC#CCOC#CCO",
"CCC=CC(=C)C(=O)C#CC(=O)OC",
"C=CC(C#CC#CCCCC(=O)O)O",
"CC(=O)OC(C=CCOCC#C)C#C",
"C=CC=CC(=O)C(C(=O)C=CC=C)O",
"CC(=C(C=CC=C)C(=O)C=C)C(=O)O",
"CC(=O)C(CC#C)(... | [
0.11393224447965622,
0.11202636361122131,
0.10955597460269928,
0.10601687431335449,
0.10571964085102081,
0.10555580258369446,
0.10540581494569778,
0.1034165546298027,
0.10330429673194885,
0.10165651142597198,
0.1008821353316307,
0.09864892810583115,
0.09642964601516724,
0.09609605371952057... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,281 | test | O=C(O)C1(O)CCc2ccccc2C1 | [M-H]- | null | null | 191.07137 | 20 | null | null | 261 | 5,374 | 0.115012 | C1CC2C(C2OC1)C(=O)C3=CC=CO3 | 0.138084 | [
"C1CC2C(C2OC1)C(=O)C3=CC=CO3",
"C1C2C=CC(C1C(=O)OC=O)C3C2C3",
"C1C=CC=C2C1C3(CC3CO2)C(=O)O",
"C1CC1C(C(=O)O)OC2=CC=CC=C2",
"CCOC(=O)C(=O)C1C2C=CC1C=C2",
"C1CC1C2=CC(=C(O2)C3CC3)C(=O)O",
"C1COC(O1)CC(=O)C2=CC=CC=C2",
"C1C(C1OCC2=CC=CC=C2)C(=O)O",
"C1CC2=C(C(=O)C3CCOC3=C2)OC1",
"C1CC(C1)(C(=O)O)OC2=... | [
0.1380835771560669,
0.13601067662239075,
0.13361546397209167,
0.13335995376110077,
0.1329651176929474,
0.13160407543182373,
0.13047808408737183,
0.13019278645515442,
0.12995818257331848,
0.12993237376213074,
0.12911751866340637,
0.12898585200309753,
0.12853264808654785,
0.12806466221809387... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,282 | test | O=C(O)C1(O)CCc2ccccc2C1 | [M-H]- | null | null | 191.07137 | 20 | null | null | 159 | 5,374 | 0.128952 | C1C2C=CC(C1C(=O)OC=O)C3C2C3 | 0.153516 | [
"C1C2C=CC(C1C(=O)OC=O)C3C2C3",
"C1CC2C(C2OC1)C(=O)C3=CC=CO3",
"C1CC1C(C(=O)O)OC2=CC=CC=C2",
"CC1=CC=C(O1)C(=O)C2C3C2COC3",
"C1CC(=O)C(OC1)OC2=CC=CC=C2",
"C1CC(C2=C(C1)C(=O)CC=C2)C(=O)O",
"C1C(CO1)(CC2=CC=CC=C2)C(=O)O",
"C=CC(=O)O.C1C(O1)C2=CC=CC=C2",
"C1CC1C2=CC(=C(O2)C3CC3)C(=O)O",
"C1C(C(CO1)C(=... | [
0.1535162776708603,
0.14451128244400024,
0.14192895591259003,
0.14040568470954895,
0.13977424800395966,
0.1395350843667984,
0.13921409845352173,
0.13911952078342438,
0.1390504091978073,
0.13870318233966827,
0.13862428069114685,
0.13843537867069244,
0.1382555365562439,
0.13822898268699646,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,283 | test | O=C(O)C1(O)CCc2ccccc2C1 | [M-H]- | null | null | 191.07137 | 60 | null | null | 1,355 | 5,374 | 0.082147 | C1CC2C(C2OC1)C(=O)C3=CC=CO3 | 0.119946 | [
"C1CC2C(C2OC1)C(=O)C3=CC=CO3",
"C1C=CC=C2C1C3(CC3CO2)C(=O)O",
"C1CC2C(CC1O2)C(=O)C3=COC=C3",
"C1CC2=C(C(=O)C3CCOC3=C2)OC1",
"CCOC(=O)C(=O)C1C2C=CC1C=C2",
"C1CC1C(C(=O)O)OC2=CC=CC=C2",
"C1CC1(C(=O)O)OCC2=CC=CC=C2",
"CC(C(=O)C=C)(C(=O)C=C)C(=O)C=C",
"C1C2C1(COC2)C(=O)CC3=CC=CO3",
"C1CC2=CC=CC=C2C1OC... | [
0.11994562298059464,
0.11827515065670013,
0.1172623559832573,
0.11704255640506744,
0.1165769174695015,
0.1160329282283783,
0.11571957170963287,
0.11467329412698746,
0.11403122544288635,
0.1130375787615776,
0.11280468106269836,
0.11272925138473511,
0.11257398128509521,
0.11223910003900528,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,284 | test | O=C(O)C1(O)CCc2ccccc2C1 | [M-H]- | null | null | 191.07137 | 30 | null | null | 206 | 5,374 | 0.118085 | C1C2C=CC(C1C(=O)OC=O)C3C2C3 | 0.13969 | [
"C1C2C=CC(C1C(=O)OC=O)C3C2C3",
"C1CC2C(C2OC1)C(=O)C3=CC=CO3",
"C1CC1C(C(=O)O)OC2=CC=CC=C2",
"CCOC(=O)C(=O)C1C2C=CC1C=C2",
"C1C=CC=C2C1C3(CC3CO2)C(=O)O",
"C1COC(O1)CC(=O)C2=CC=CC=C2",
"C1CC(C1)(C(=O)O)OC2=CC=CC=C2",
"C1C(CO1)(CC2=CC=CC=C2)C(=O)O",
"C1C(C(CO1)C(=O)O)C2=CC=CC=C2",
"C1CC1C2=CC(=C(O2)C... | [
0.13968999683856964,
0.1388043612241745,
0.13494989275932312,
0.13493278622627258,
0.13352444767951965,
0.13310140371322632,
0.1318853348493576,
0.13163898885250092,
0.1314723640680313,
0.1311958134174347,
0.1306537389755249,
0.13059861958026886,
0.13011643290519714,
0.13004152476787567,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,285 | test | O=C(O)C1(O)CCc2ccccc2C1 | [M-H]- | null | null | 191.07137 | 20 | null | null | 6 | 5,374 | 0.12846 | C=CC(=O)O.C1C(O1)C2=CC=CC=C2 | 0.133677 | [
"C=CC(=O)O.C1C(O1)C2=CC=CC=C2",
"C=CCOC(=O)O.C1C2=CC=C1C=C2",
"C1C2C=CC(C1C(=O)OC=O)C3C2C3",
"C1CC(C2=C(C1)C(=O)CC=C2)C(=O)O",
"C1CC=C2CC(=O)C(=C2C1)CC(=O)O",
"O=C(O)C1(O)CCc2ccccc2C1",
"CC1=C(C2=C(O1)C(=O)CCC2)C(=O)C",
"C1C=CC(C2C1C(=O)CC=C2)C(=O)O",
"C1CCC2=C(C1)C(=O)CC=C2C(=O)O",
"CC1=CC=C(O1)C... | [
0.13367728888988495,
0.13336612284183502,
0.1333388239145279,
0.13036830723285675,
0.12940886616706848,
0.12846049666404724,
0.12809067964553833,
0.12654073536396027,
0.1256641447544098,
0.12560296058654785,
0.125250905752182,
0.12420373409986496,
0.1241256445646286,
0.12406907230615616,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,286 | test | O=C(O)C1(O)CCc2ccccc2C1 | [M-H]- | null | null | 191.07137 | 60 | null | null | 1,353 | 5,374 | 0.082121 | C1CC2C(C2OC1)C(=O)C3=CC=CO3 | 0.119926 | [
"C1CC2C(C2OC1)C(=O)C3=CC=CO3",
"C1C=CC=C2C1C3(CC3CO2)C(=O)O",
"C1CC2C(CC1O2)C(=O)C3=COC=C3",
"C1CC2=C(C(=O)C3CCOC3=C2)OC1",
"CCOC(=O)C(=O)C1C2C=CC1C=C2",
"C1CC1C(C(=O)O)OC2=CC=CC=C2",
"C1CC1(C(=O)O)OCC2=CC=CC=C2",
"CC(C(=O)C=C)(C(=O)C=C)C(=O)C=C",
"C1C2C1(COC2)C(=O)CC3=CC=CO3",
"C1CC2=CC=CC=C2C1OC... | [
0.11992618441581726,
0.11827003955841064,
0.11722609400749207,
0.11702580004930496,
0.11655262112617493,
0.11598090082406998,
0.11567500233650208,
0.11463361233472824,
0.11399538069963455,
0.11299788951873779,
0.11279275268316269,
0.11270266026258469,
0.11251921951770782,
0.112181633710861... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,287 | test | O=C(O)C1(O)CCc2ccccc2C1 | [M-H]- | null | null | 191.07137 | 30 | null | null | 188 | 5,374 | 0.118423 | C1C2C=CC(C1C(=O)OC=O)C3C2C3 | 0.139786 | [
"C1C2C=CC(C1C(=O)OC=O)C3C2C3",
"C1CC2C(C2OC1)C(=O)C3=CC=CO3",
"CCOC(=O)C(=O)C1C2C=CC1C=C2",
"C1CC1C(C(=O)O)OC2=CC=CC=C2",
"C1C=CC=C2C1C3(CC3CO2)C(=O)O",
"C1COC(O1)CC(=O)C2=CC=CC=C2",
"C1CC(C1)(C(=O)O)OC2=CC=CC=C2",
"C1C(CO1)(CC2=CC=CC=C2)C(=O)O",
"C1CC1C2=CC(=C(O2)C3CC3)C(=O)O",
"C1C(C(CO1)C(=O)O)... | [
0.13978645205497742,
0.1384376436471939,
0.13488146662712097,
0.1346685141324997,
0.13321354985237122,
0.1326117366552353,
0.13145634531974792,
0.13135981559753418,
0.1311466246843338,
0.13112106919288635,
0.1302308440208435,
0.130088210105896,
0.13007497787475586,
0.1297544240951538,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,288 | test | O=C(O)C1(O)CCc2ccccc2C1 | [M-H]- | null | null | 191.07137 | 20 | null | null | 6 | 5,374 | 0.127904 | C=CC(=O)O.C1C(O1)C2=CC=CC=C2 | 0.132672 | [
"C=CC(=O)O.C1C(O1)C2=CC=CC=C2",
"C=CCOC(=O)O.C1C2=CC=C1C=C2",
"C1C2C=CC(C1C(=O)OC=O)C3C2C3",
"C1CC(C2=C(C1)C(=O)CC=C2)C(=O)O",
"C1CC=C2CC(=O)C(=C2C1)CC(=O)O",
"O=C(O)C1(O)CCc2ccccc2C1",
"CC1=C(C2=C(O1)C(=O)CCC2)C(=O)C",
"C1C=CC(C2C1C(=O)CC=C2)C(=O)O",
"C1CCC2=C(C1)C(=O)CC=C2C(=O)O",
"CC1=CC=C(O1)C... | [
0.1326717734336853,
0.1324833333492279,
0.1317836344242096,
0.1294684112071991,
0.12826873362064362,
0.12790408730506897,
0.12702597677707672,
0.12546761333942413,
0.12461157143115997,
0.12448156625032425,
0.12399916350841522,
0.12318434566259384,
0.12299472093582153,
0.12291191518306732,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,289 | test | O=C(O)c1ccccc1OC1CCC1 | [M+H-H2O]+ | null | null | 175.07536 | 20 | null | null | 2,023 | 5,374 | 0.040595 | C1CC(=O)CC1C#CC2CC(=O)OC2 | 0.090426 | [
"C1CC(=O)CC1C#CC2CC(=O)OC2",
"C1CC(=O)CC1C#CC2CCC(=O)O2",
"C1COCCC1C2=CC(=O)C=CC2=O",
"C1CCC(C1)(C2=CC(=O)C=CC2=O)O",
"C#CC=C1C2C(O2)C3(O1)CCCCO3",
"C#CC1CC2(C(O1)CCC(O2)[CH])C=O",
"COCOCC#CC1=CC=CC=C1O",
"C1C=C(CC2C1C(=O)C=CC2=O)CO",
"C1CC=C2CC(=O)C(=C2C1)CC(=O)O",
"COC.C1C(=O)C2=CC=CC=C2C1=O",
... | [
0.09042569994926453,
0.08675318956375122,
0.08618044853210449,
0.08524517714977264,
0.08487673103809357,
0.08348435163497925,
0.08336448669433594,
0.08176065236330032,
0.08120214939117432,
0.08108415454626083,
0.0797339379787445,
0.0792740061879158,
0.07888473570346832,
0.07863868772983551... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,290 | test | O=C(O)c1ccccc1OC1CCC1 | [M+H-H2O]+ | null | null | 175.07536 | 20 | null | null | 2,753 | 5,374 | 0.028224 | C1CC(=O)CC1C#CC2CC(=O)OC2 | 0.084705 | [
"C1CC(=O)CC1C#CC2CC(=O)OC2",
"C#CC=C1C2C(O2)C3(O1)CCCCO3",
"C1CC(=O)CC1C#CC2CCC(=O)O2",
"C1COCCC1C2=CC(=O)C=CC2=O",
"C#CC1CC2(C(O1)CCC(O2)[CH])C=O",
"C1CCC(C1)(C2=CC(=O)C=CC2=O)O",
"C=CCC1C(=O)CC(O1)C2=CC=CO2",
"C1C=C(CC2C1C(=O)C=CC2=O)CO",
"C1CC=C2CC(=O)C(=C2C1)CC(=O)O",
"COC.C1C(=O)C2=CC=CC=C2C1... | [
0.08470453321933746,
0.0832112580537796,
0.08195731043815613,
0.07953879237174988,
0.07918230444192886,
0.07852083444595337,
0.07705416530370712,
0.07667797803878784,
0.0752255916595459,
0.0751132220029831,
0.07481259107589722,
0.07315892726182938,
0.07277370989322662,
0.07165252417325974,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,291 | test | O=C(O)c1ccccc1OC1CCC1 | [M+H-H2O]+ | null | null | 175.07536 | 60 | null | null | 873 | 5,374 | 0.030407 | COCOCC#CC1=CC=CC=C1O | 0.081387 | [
"COCOCC#CC1=CC=CC=C1O",
"C1CC(=O)CC1C#CC2CC(=O)OC2",
"C1CC(=O)CC1C#CC2CCC(=O)O2",
"C1C=C(OC1=C=O)C#CCCCCO",
"C1COCCC1C2=CC(=O)C=CC2=O",
"C#CC1CC2(C(O1)CCC(O2)[CH])C=O",
"C#CC=C1C2C(O2)C3(O1)CCCCO3",
"C1CCC(C1)(C2=CC(=O)C=CC2=O)O",
"COC.C1C(=O)C2=CC=CC=C2C1=O",
"C=CCC1C(=O)CC(O1)C2=CC=CO2",
"COCO... | [
0.08138679713010788,
0.07667455077171326,
0.07528019696474075,
0.07359457015991211,
0.07196064293384552,
0.07108885049819946,
0.07063022255897522,
0.06963769346475601,
0.06497924029827118,
0.06488099694252014,
0.06441735476255417,
0.0639660432934761,
0.06350613385438919,
0.0634927004575729... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,292 | test | O=C(O)c1ccccc1OC1CCC1 | [M+H-H2O]+ | null | null | 175.07536 | 30 | null | null | 205 | 5,374 | 0.065117 | C1CC(=O)CC1C#CC2CC(=O)OC2 | 0.097789 | [
"C1CC(=O)CC1C#CC2CC(=O)OC2",
"C1CC(=O)CC1C#CC2CCC(=O)O2",
"C#CC=C1C2C(O2)C3(O1)CCCCO3",
"C1COCCC1C2=CC(=O)C=CC2=O",
"C1CCC(C1)(C2=CC(=O)C=CC2=O)O",
"C#CC1CC2(C(O1)CCC(O2)[CH])C=O",
"COCOCC#CC1=CC=CC=C1O",
"C1CC=C2CC(=O)C(=C2C1)CC(=O)O",
"COC.C1C(=O)C2=CC=CC=C2C1=O",
"C=CCC1C(=O)CC(O1)C2=CC=CO2",
... | [
0.09778902679681778,
0.09568049758672714,
0.09451036900281906,
0.09318917989730835,
0.09227199852466583,
0.09005703032016754,
0.08866927027702332,
0.0864664688706398,
0.08626928925514221,
0.08555662631988525,
0.08474671095609665,
0.08433223515748978,
0.08404765278100967,
0.0835255235433578... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,293 | test | O=C(O)c1ccccc1OC1CCC1 | [M+H-H2O]+ | null | null | 175.07536 | 20 | null | null | 1,547 | 5,374 | 0.039698 | C1CC(=O)CC1C#CC2CC(=O)OC2 | 0.085364 | [
"C1CC(=O)CC1C#CC2CC(=O)OC2",
"C#CC=C1C2C(O2)C3(O1)CCCCO3",
"C1CC(=O)CC1C#CC2CCC(=O)O2",
"C=CCC1C(=O)CC(O1)C2=CC=CO2",
"C#CC1CC2(C(O1)CCC(O2)[CH])C=O",
"C1COCCC1C2=CC(=O)C=CC2=O",
"C1CCC(C1)(C2=CC(=O)C=CC2=O)O",
"C1C=C(CC2C1C(=O)C=CC2=O)CO",
"COCOCC#CC1=CC=CC=C1O",
"C1CC=C2CC(=O)C(=C2C1)CC(=O)O",
... | [
0.08536355197429657,
0.0839603915810585,
0.08172100782394409,
0.0785185769200325,
0.07838161289691925,
0.07835784554481506,
0.07780469954013824,
0.07457433640956879,
0.07431693375110626,
0.07428392767906189,
0.07372496277093887,
0.07262672483921051,
0.07144628465175629,
0.07141640782356262... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,294 | test | O=C(O)c1ccccc1OC1CCC1 | [M+H]+ | null | null | 193.08592 | 20 | null | null | 4,572 | 5,374 | -0.048417 | CC(=C)C#CC1=CC(C2C(C1O)O2)O | 0.031128 | [
"CC(=C)C#CC1=CC(C2C(C1O)O2)O",
"C=C.C1CC(=O)C2=C1C(=CC(=C2)O)O",
"C#CC=C1C2C(O2)C3(O1)CCCCO3",
"CC1(OCC(O1)C2(C(O2)C#C)C#C)C",
"CC.C1OC2=CC3=COC=C3C=C2O1",
"C#CC1CC2(C(O1)CCC(O2)[CH])C=O",
"CC(C1C(C2=CC=CC=C2C1=O)O)O",
"COCC1=CC2C3C=CC(C2C1=O)O3",
"C1C(C(C2=CC=CC=C2C1O)O)C=O",
"C1CC2C(C3C=CC(=O)C2... | [
0.03112756460905075,
0.028182201087474823,
0.02809085324406624,
0.025369791314005852,
0.023513872176408768,
0.02275989204645157,
0.022690922021865845,
0.022510817274451256,
0.021834785118699074,
0.021698402240872383,
0.02166278474032879,
0.020913731306791306,
0.020411301404237747,
0.020367... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,295 | test | O=C(O)c1ccccc1OC1CCC1 | [M+H]+ | null | null | 193.08592 | 20 | null | null | 3,910 | 5,374 | -0.061322 | CC(=C)C#CC1=CC(C2C(C1O)O2)O | 0.016872 | [
"CC(=C)C#CC1=CC(C2C(C1O)O2)O",
"C=C.C1CC(=O)C2=C1C(=CC(=C2)O)O",
"C#CC=C1C2C(O2)C3(O1)CCCCO3",
"CC.C1OC2=CC3=COC=C3C=C2O1",
"C1C(C(C2=CC=CC=C2C1O)O)C=O",
"CC1(OCC(O1)C2(C(O2)C#C)C#C)C",
"CC(C1C(C2=CC=CC=C2C1=O)O)O",
"C1CC2C(C3C=CC(=O)C2O3)C(=O)C1",
"CC(=O)C1C2C=CC(C2C=O)C1C=O",
"CC1=CC2C3CCOC3C1C(... | [
0.016871877014636993,
0.00924355536699295,
0.008822483941912651,
0.0076954420655965805,
0.006560292094945908,
0.005826152861118317,
0.005328234285116196,
0.005264788866043091,
0.004805464297533035,
0.004589308053255081,
0.004221327602863312,
0.0037051737308502197,
0.0030497275292873383,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,296 | test | O=C(O)c1ccccc1OC1CCC1 | [M+H]+ | null | null | 193.08592 | 60 | null | null | 3,048 | 5,374 | -0.049944 | CC(=C)C#CC1=CC(C2C(C1O)O2)O | 0.016083 | [
"CC(=C)C#CC1=CC(C2C(C1O)O2)O",
"C#CC=C1C2C(O2)C3(O1)CCCCO3",
"C=C.C1CC(=O)C2=C1C(=CC(=C2)O)O",
"C#CC1CC2(C(O1)CCC(O2)[CH])C=O",
"C=C1CC(C(=O)C1)C2CC(=O)CC2=O",
"CC1(OCC(O1)C2(C(O2)C#C)C#C)C",
"CC.C1OC2=CC3=COC=C3C=C2O1",
"C1C(C(C2=CC=CC=C2C1O)O)C=O",
"CC(=O)C1C2C=CC(C2C=O)C1C=O",
"C1CC(=O)CC1C#CC2... | [
0.01608281210064888,
0.007328992709517479,
0.005740083754062653,
0.004034051671624184,
0.0038565397262573242,
0.0019382908940315247,
0.0016653835773468018,
0.0014812573790550232,
0.0009788237512111664,
0.00020388886332511902,
0.00004940107464790344,
-0.000964038074016571,
-0.0009688325226306... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,297 | test | O=C(O)c1ccccc1OC1CCC1 | [M+H]+ | null | null | 193.08592 | 15 | null | null | 2,998 | 5,374 | -0.057174 | CC(=C)C#CC1=CC(C2C(C1O)O2)O | 0.011194 | [
"CC(=C)C#CC1=CC(C2C(C1O)O2)O",
"C#CC=C1C2C(O2)C3(O1)CCCCO3",
"C=C.C1CC(=O)C2=C1C(=CC(=C2)O)O",
"C=C1CC(C(=O)C1)C2CC(=O)CC2=O",
"C1C(C(C2=CC=CC=C2C1O)O)C=O",
"CC.C1OC2=CC3=COC=C3C=C2O1",
"CC(=O)C1C2C=CC(C2C=O)C1C=O",
"CC1=CC2C3CCOC3C1C(=O)C2=O",
"C1CC2C(C3C=CC(=O)C2O3)C(=O)C1",
"C#CC1CC2(C(O1)CCC(O... | [
0.011194214224815369,
0.002128785476088524,
0.0018164366483688354,
-0.00022561848163604736,
-0.0003323405981063843,
-0.0016359984874725342,
-0.0017025433480739594,
-0.0022421274334192276,
-0.0030717961490154266,
-0.0032351501286029816,
-0.0032749585807323456,
-0.0038672126829624176,
-0.00519... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,298 | test | O=C(O)c1ccccc1OC1CCC1 | [M+H]+ | null | null | 193.08592 | 20 | null | null | 2,453 | 5,374 | -0.051491 | CC(=C)C#CC1=CC(C2C(C1O)O2)O | 0.011503 | [
"CC(=C)C#CC1=CC(C2C(C1O)O2)O",
"C#CC=C1C2C(O2)C3(O1)CCCCO3",
"C=C.C1CC(=O)C2=C1C(=CC(=C2)O)O",
"C=C1CC(C(=O)C1)C2CC(=O)CC2=O",
"C#CC1CC2(C(O1)CCC(O2)[CH])C=O",
"C1C(C(C2=CC=CC=C2C1O)O)C=O",
"CC(=O)C1C2C=CC(C2C=O)C1C=O",
"CC.C1OC2=CC3=COC=C3C=C2O1",
"CC1(OCC(O1)C2(C(O2)C#C)C#C)C",
"CC(C1C(C2=CC=CC=... | [
0.011503268033266068,
0.003252847120165825,
0.001040041446685791,
0.0007316730916500092,
-0.001667458564043045,
-0.0017365366220474243,
-0.00235145166516304,
-0.003272872418165207,
-0.0038320068269968033,
-0.004573814570903778,
-0.004637980833649635,
-0.005670621991157532,
-0.005738217383623... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,299 | test | CCOC(=O)/C=C/c1ccc(O)cc1 | [M-H]- | null | null | 191.07137 | 20 | null | null | 718 | 5,374 | 0.11844 | C=C1OCC(CO1)OC2=CC=CC=C2 | 0.151064 | [
"C=C1OCC(CO1)OC2=CC=CC=C2",
"C1CC(=O)CC1C#CC2CC(=O)OC2",
"C=C1OCCC(O1)OC2=CC=CC=C2",
"COCOCC#CC1=CC=CC=C1O",
"CC1(OCCO1)C2=CC(=O)C=CC=C2",
"C=COC1(OCCO1)C2=CC=CC=C2",
"CC1(OCCO1)C2=CC=CC(=O)C=C2",
"C=CCOC(=O)O.C1C2=CC=C1C=C2",
"C1COCCC1C2=CC(=O)C=CC2=O",
"C1CCC(C1)(C2=CC(=O)C=CC2=O)O",
"COCOC1=C... | [
0.15106356143951416,
0.1472233086824417,
0.14652612805366516,
0.14600887894630432,
0.145783469080925,
0.14542245864868164,
0.14527243375778198,
0.14469385147094727,
0.1439923644065857,
0.14322206377983093,
0.14220812916755676,
0.14201579988002777,
0.14192898571491241,
0.1417703926563263,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,300 | test | CCOC(=O)/C=C/c1ccc(O)cc1 | [M-H]- | null | null | 191.07137 | 20 | null | null | 1,924 | 5,374 | 0.099431 | C=C1OCC(CO1)OC2=CC=CC=C2 | 0.14049 | [
"C=C1OCC(CO1)OC2=CC=CC=C2",
"CC1(OCCO1)C2=CC=CC(=O)C=C2",
"C=C1OCCC(O1)OC2=CC=CC=C2",
"CC1(OCCO1)C2=CC(=O)C=CC=C2",
"COCOC1=CC2=C(CCC2=O)C=C1",
"CC1=CC(=CO1)C(=O)C2=CCCCO2",
"COC1=C2C(=C(C=C1)C=O)CCCO2",
"COCOC1=CC=CC2=C1CCC2=O",
"COC1=C(C=C2CC(=O)CC2=C1)OC",
"CC1=C(OC=C1)C(=O)C2=CCCCO2",
"C1CC=... | [
0.1404903382062912,
0.1373755782842636,
0.1368006318807602,
0.13646003603935242,
0.13627034425735474,
0.13471141457557678,
0.13428068161010742,
0.13395912945270538,
0.13379885256290436,
0.13369159400463104,
0.1333121359348297,
0.13253064453601837,
0.13248461484909058,
0.13225582242012024,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,301 | test | CCOC(=O)/C=C/c1ccc(O)cc1 | [M-H]- | null | null | 191.07137 | 30 | null | null | 328 | 5,374 | 0.101733 | CCOOC(=O)C(=C)C1=CC=CC=C1 | 0.140979 | [
"CCOOC(=O)C(=C)C1=CC=CC=C1",
"COCOCC#CC1=CC=CC=C1O",
"C1C=C(OC1=C=O)C#CCCCCO",
"CC1=CC(=CC(=C1)C(=O)OOC=C)C",
"C1=CC(=C=O)OC1C#CCCCCO",
"COC1=CC=C(C=C1)OCOCC#C",
"C1=C(OC(=C1)C#CCCCCO)C=O",
"COCOC(=C)C(=O)C1=CC=CC=C1",
"CC(=C)COOC(=O)C1=CC=CC=C1",
"CC1=CC(=C(C=C1)C(=O)OOC=C)C",
"C1CC(=O)C(=C1)CC... | [
0.14097943902015686,
0.1408129632472992,
0.1397695392370224,
0.138271301984787,
0.13662895560264587,
0.13512320816516876,
0.13458693027496338,
0.13369184732437134,
0.1311180591583252,
0.13038140535354614,
0.12984594702720642,
0.12968236207962036,
0.12948104739189148,
0.12738531827926636,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,302 | test | CCOC(=O)/C=C/c1ccc(O)cc1 | [M-H]- | null | null | 191.07137 | 60 | null | null | 194 | 5,374 | 0.125579 | COCOCC#CC1=CC=CC=C1O | 0.15822 | [
"COCOCC#CC1=CC=CC=C1O",
"C=C1OCC(CO1)OC2=CC=CC=C2",
"CCOOC(=O)C(=C)C1=CC=CC=C1",
"C1C=C(OC1=C=O)C#CCCCCO",
"C1CC(=O)CC1C#CC2CC(=O)OC2",
"C=COC1(OCCO1)C2=CC=CC=C2",
"COCOCC1=CC2=CC=CC=C2O1",
"C=C1OCCC(O1)OC2=CC=CC=C2",
"COCOC1=CC=CC2=C1CCC2=O",
"CCOOC1C=CC2=CC=CC=C2O1",
"CC1(OCCO1)C2=CC(=O)C=CC=C... | [
0.1582196056842804,
0.15179845690727234,
0.1481374055147171,
0.14723160862922668,
0.14685486257076263,
0.14677223563194275,
0.14453424513339996,
0.14444926381111145,
0.14434367418289185,
0.14415907859802246,
0.14370235800743103,
0.14277201890945435,
0.14221660792827606,
0.14188134670257568... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,303 | test | CCOC(=O)/C=C/c1ccc(O)cc1 | [M-H]- | null | null | 191.07137 | 20 | null | null | 2,935 | 5,374 | 0.080403 | COC1=C(C=C2CC(=O)CC2=C1)OC | 0.134322 | [
"COC1=C(C=C2CC(=O)CC2=C1)OC",
"CC1=C(OC=C1)C(=O)C2=CCCCO2",
"CC1=CC=C(O1)C(=O)C2=CCCCO2",
"CC1=CC=C(C=C1)OC(=O)OC2CC2",
"COCOC1=CC2=C(CCC2=O)C=C1",
"C1CC=C2CC(=O)C(=C2C1)CC(=O)O",
"C=C1OCCC(O1)OC2=CC=CC=C2",
"CC1(OCCO1)C2=CC=CC(=O)C=C2",
"CC1=CC=CC=C1OC(=O)OC2CC2",
"COC1=C2C(=C(C=C1)C=O)CCCO2",
... | [
0.13432210683822632,
0.13377253711223602,
0.13300514221191406,
0.13149024546146393,
0.13108307123184204,
0.13105911016464233,
0.1308961659669876,
0.13059057295322418,
0.13038286566734314,
0.13006068766117096,
0.1297796368598938,
0.12928451597690582,
0.1290954351425171,
0.12902125716209412,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,304 | test | CCOC(=O)/C=C/c1ccc(O)cc1 | [M-H]- | null | null | 191.07137 | 45 | null | null | 200 | 5,374 | 0.120269 | COCOCC#CC1=CC=CC=C1O | 0.149033 | [
"COCOCC#CC1=CC=CC=C1O",
"C1CC(=O)CC1C#CC2CC(=O)OC2",
"C=C1OCC(CO1)OC2=CC=CC=C2",
"CCOOC(=O)C(=C)C1=CC=CC=C1",
"C1C=C(OC1=C=O)C#CCCCCO",
"C1COCCC1C2=CC(=O)C=CC2=O",
"C=CCOC(=O)O.C1C2=CC=C1C=C2",
"C1CC(=O)CC1C#CC2CCC(=O)O2",
"C=C1OCCC(O1)OC2=CC=CC=C2",
"C1CCC(C1)(C2=CC(=O)C=CC2=O)O",
"CC1(OCCO1)C2... | [
0.14903342723846436,
0.14496742188930511,
0.142732635140419,
0.14114812016487122,
0.1403525173664093,
0.14017046988010406,
0.13966113328933716,
0.13962045311927795,
0.13923832774162292,
0.1389622688293457,
0.1387070119380951,
0.13867126405239105,
0.13820317387580872,
0.13798069953918457,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,305 | test | CCOC(=O)/C=C/c1ccc(O)cc1 | [M-H]- | null | null | 191.07137 | 20 | null | null | 3,126 | 5,374 | 0.070778 | CC1=CC=C(C=C1)OC(=O)OC2CC2 | 0.139654 | [
"CC1=CC=C(C=C1)OC(=O)OC2CC2",
"COC1=C(C=C2CC(=O)CC2=C1)OC",
"C=CC(=O)O.C1C(O1)C2=CC=CC=C2",
"C=C1OCCC(O1)OC2=CC=CC=C2",
"C1=CC=C(C=C1)C2OC(O2)CCC=O",
"CC1=C(OC=C1)C(=O)C2=CCCCO2",
"C=CCOC(=O)O.C1C2=CC=C1C=C2",
"CC1C2=CC=CC=C2C(O1)OC(=O)C",
"CC1=CC=CC=C1OC(=O)OC2CC2",
"CC1=CC=C(O1)C(=O)C2=CCCCO2",
... | [
0.1396539807319641,
0.13879504799842834,
0.13872236013412476,
0.1385151594877243,
0.13845419883728027,
0.13791537284851074,
0.1378750205039978,
0.13774123787879944,
0.13698598742485046,
0.1363634467124939,
0.13622069358825684,
0.13571575284004211,
0.1347064971923828,
0.1343858242034912,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,306 | test | O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 | [M-H]- | null | null | 239.03835 | 20 | null | null | 249 | 1,163 | 0.062662 | CC1C(C=C2C=CC=CC2=C1O)S(=O)(=O)O | 0.096431 | [
"CC1C(C=C2C=CC=CC2=C1O)S(=O)(=O)O",
"CC1(CS(=O)(=O)C2=C1C=CC(=C2)C(=O)O)C",
"CC1(C(=O)C(S(=O)(=O)O1)C2=CC=CC=C2)C",
"C1COCCC1C2=C(SC(=C2)C=O)C(=O)O",
"COC1=CC(=C(C=C1)S(=O)(=O)CC#C)OC",
"C1COC2=C(O1)C=CC(=C2)CC(C(=O)O)S",
"CC1=CC2=C(C=C1)C(C(=O)CC2)S(=O)(=O)O",
"CC(=O)C1=CC=C(C=C1)OC2CS(=O)(=O)C2",
... | [
0.09643115848302841,
0.09266440570354462,
0.09243617951869965,
0.09213060140609741,
0.08898590505123138,
0.08887752890586853,
0.08785967528820038,
0.08684417605400085,
0.08672161400318146,
0.08572594821453094,
0.08529705554246902,
0.08441948145627975,
0.08383990824222565,
0.083167701959609... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,307 | test | O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 | [M-H]- | null | null | 239.03835 | 20 | null | null | 88 | 1,163 | 0.068872 | CC1C(C=C2C=CC=CC2=C1O)S(=O)(=O)O | 0.093939 | [
"CC1C(C=C2C=CC=CC2=C1O)S(=O)(=O)O",
"CC1(CS(=O)(=O)C2=C1C=CC(=C2)C(=O)O)C",
"C1COC2=C(O1)C=CC(=C2)CC(C(=O)O)S",
"CC1(C(=O)C(S(=O)(=O)O1)C2=CC=CC=C2)C",
"C1COCCC1C2=C(SC(=C2)C=O)C(=O)O",
"C1C2=C(C=C(C=C2)C(C(CS)O)O)C(=O)O1",
"CC(=O)C1=CC=C(C=C1)OC2CS(=O)(=O)C2",
"CC(=O)C1=CC=CC=C1OC2CS(=O)(=O)C2",
"C... | [
0.09393903613090515,
0.0938405990600586,
0.09246781468391418,
0.09169486165046692,
0.09164955466985703,
0.0900646299123764,
0.08898020535707474,
0.08790488541126251,
0.08721242100000381,
0.08688482642173767,
0.08578658103942871,
0.08481509983539581,
0.08450540900230408,
0.08352296054363251... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,308 | test | O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 | [M-H]- | null | null | 239.03835 | 60 | null | null | 344 | 1,163 | 0.066335 | CC1C(C=C2C=CC=CC2=C1O)S(=O)(=O)O | 0.101629 | [
"CC1C(C=C2C=CC=CC2=C1O)S(=O)(=O)O",
"COC1=CC(=C(C=C1)S(=O)(=O)CC#C)OC",
"CC1(C(=O)C(S(=O)(=O)O1)C2=CC=CC=C2)C",
"CC1(CS(=O)(=O)C2=C1C=CC(=C2)C(=O)O)C",
"C1COCCC1C2=C(SC(=C2)C=O)C(=O)O",
"COC1=CC=C(C=C1)S(=O)(=O)OCCC#C",
"COC1=CC(=C(C=C1)OC)S(=O)(=O)CC#C",
"CSCCOC1=CC2=C(C=C1C=O)OCO2",
"COCOCC#CS(=O)... | [
0.10162925720214844,
0.10002464056015015,
0.09861701726913452,
0.09852857887744904,
0.09747625142335892,
0.09578098356723785,
0.09423750638961792,
0.09360909461975098,
0.0935627892613411,
0.09297757595777512,
0.09289032220840454,
0.09206391870975494,
0.09199090301990509,
0.0915248841047287... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,309 | test | O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 | [M-H]- | null | null | 239.03835 | 30 | null | null | 39 | 1,163 | 0.087878 | CC1(CS(=O)(=O)C2=C1C=CC(=C2)C(=O)O)C | 0.106606 | [
"CC1(CS(=O)(=O)C2=C1C=CC(=C2)C(=O)O)C",
"C1COC2=C(O1)C=CC(=C2)CC(C(=O)O)S",
"CC1(C(=O)C(S(=O)(=O)O1)C2=CC=CC=C2)C",
"CC(=O)C1=CC=CC=C1OC2CS(=O)(=O)C2",
"CC(=O)C1=CC=C(C=C1)OC2CS(=O)(=O)C2",
"C1CCC(C1)C2=C(C(=CS2)C(=O)O)C(=O)O",
"C1COCCC1C2=C(SC(=C2)C=O)C(=O)O",
"CC1C(C=C2C=CC=CC2=C1O)S(=O)(=O)O",
"C... | [
0.10660623013973236,
0.10515699535608292,
0.10333803296089172,
0.10294065624475479,
0.10210561752319336,
0.10197669267654419,
0.10043692588806152,
0.09889937937259674,
0.09813613444566727,
0.09563305974006653,
0.09529297798871994,
0.09432321041822433,
0.094241201877594,
0.0938401147723198,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,310 | test | O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 | [M-H]- | null | null | 239.03835 | 20 | null | null | 22 | 1,163 | 0.078036 | C1CCC(C1)C2=C(C(=CS2)C(=O)O)C(=O)O | 0.089093 | [
"C1CCC(C1)C2=C(C(=CS2)C(=O)O)C(=O)O",
"CC1(CS(=O)(=O)C2=C1C=CC(=C2)C(=O)O)C",
"C1COC2=C(O1)C=CC(=C2)CC(C(=O)O)S",
"CC(=O)C1=CC=CC=C1OC2CS(=O)(=O)C2",
"CC(=O)C1=CC=C(C=C1)OC2CS(=O)(=O)C2",
"CC1(C(=O)C(S(=O)(=O)O1)C2=CC=CC=C2)C",
"C1CC(C1)S(=O)(=O)C2=CC=CC=C2C(=O)O",
"C1COCCC1C2=C(SC(=C2)C=O)C(=O)O",
... | [
0.08909258246421814,
0.08904626965522766,
0.08885487914085388,
0.08834262192249298,
0.08742459118366241,
0.08562950789928436,
0.08441069722175598,
0.08440975844860077,
0.08283377438783646,
0.08272071182727814,
0.0824381560087204,
0.08233440667390823,
0.08201302587985992,
0.0804485976696014... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,311 | test | O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 | [M-H]- | null | null | 239.03835 | 60 | null | null | 345 | 1,163 | 0.06613 | CC1C(C=C2C=CC=CC2=C1O)S(=O)(=O)O | 0.101806 | [
"CC1C(C=C2C=CC=CC2=C1O)S(=O)(=O)O",
"COC1=CC(=C(C=C1)S(=O)(=O)CC#C)OC",
"CC1(C(=O)C(S(=O)(=O)O1)C2=CC=CC=C2)C",
"CC1(CS(=O)(=O)C2=C1C=CC(=C2)C(=O)O)C",
"C1COCCC1C2=C(SC(=C2)C=O)C(=O)O",
"COC1=CC=C(C=C1)S(=O)(=O)OCCC#C",
"COC1=CC(=C(C=C1)OC)S(=O)(=O)CC#C",
"CSCCOC1=CC2=C(C=C1C=O)OCO2",
"COCOCC#CS(=O)... | [
0.10180574655532837,
0.09970913827419281,
0.09856614470481873,
0.09842376410961151,
0.09749136865139008,
0.09547732770442963,
0.09392577409744263,
0.09322287887334824,
0.09290878474712372,
0.0928548201918602,
0.09242045879364014,
0.09220565110445023,
0.09212086349725723,
0.0914603471755981... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,312 | test | O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 | [M-H]- | null | null | 239.03835 | 30 | null | null | 39 | 1,163 | 0.087881 | CC1(CS(=O)(=O)C2=C1C=CC(=C2)C(=O)O)C | 0.106606 | [
"CC1(CS(=O)(=O)C2=C1C=CC(=C2)C(=O)O)C",
"C1COC2=C(O1)C=CC(=C2)CC(C(=O)O)S",
"CC1(C(=O)C(S(=O)(=O)O1)C2=CC=CC=C2)C",
"CC(=O)C1=CC=CC=C1OC2CS(=O)(=O)C2",
"CC(=O)C1=CC=C(C=C1)OC2CS(=O)(=O)C2",
"C1CCC(C1)C2=C(C(=CS2)C(=O)O)C(=O)O",
"C1COCCC1C2=C(SC(=C2)C=O)C(=O)O",
"CC1C(C=C2C=CC=CC2=C1O)S(=O)(=O)O",
"C... | [
0.10660632699728012,
0.10515642166137695,
0.10333555936813354,
0.1029425710439682,
0.10210569202899933,
0.10197889804840088,
0.10043567419052124,
0.09889508038759232,
0.09813534468412399,
0.09563358873128891,
0.0952904224395752,
0.0943206176161766,
0.09424687922000885,
0.09384190291166306,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,313 | test | O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 | [M-H]- | null | null | 239.03835 | 20 | null | null | 19 | 1,163 | 0.078669 | C1COC2=C(O1)C=CC(=C2)CC(C(=O)O)S | 0.089372 | [
"C1COC2=C(O1)C=CC(=C2)CC(C(=O)O)S",
"C1CCC(C1)C2=C(C(=CS2)C(=O)O)C(=O)O",
"CC1(CS(=O)(=O)C2=C1C=CC(=C2)C(=O)O)C",
"CC(=O)C1=CC=CC=C1OC2CS(=O)(=O)C2",
"CC(=O)C1=CC=C(C=C1)OC2CS(=O)(=O)C2",
"CC1(C(=O)C(S(=O)(=O)O1)C2=CC=CC=C2)C",
"C1CC(C1)S(=O)(=O)C2=CC=CC=C2C(=O)O",
"C1COCCC1C2=C(SC(=C2)C=O)C(=O)O",
... | [
0.08937208354473114,
0.08914396911859512,
0.08903270959854126,
0.08854511380195618,
0.08749022334814072,
0.0858069509267807,
0.08460605889558792,
0.08410674333572388,
0.08279676735401154,
0.08269135653972626,
0.08230738341808319,
0.08230467140674591,
0.08200044929981232,
0.0803898721933364... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,314 | test | O=C(NCC1COCCO1)c1c(Br)cccn1 | [M+H]+ | null | null | 301.01823 | 30 | null | null | 2 | 2,073 | 0.109794 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.112706 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"O=C(NCC1COCCO1)c1c(Br)cccn1",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"C1CC1CNC(=O)CNC(=O)C2=CC=C(O2)Br",
"CN1C=C(C=C1C(=O)N(CC=C)CC(=O)O)Br",
"CN1C=C(C=... | [
0.11270608752965927,
0.1097944900393486,
0.10664288699626923,
0.10573439300060272,
0.10206621140241623,
0.095502108335495,
0.09437814354896545,
0.09336437284946442,
0.0924486368894577,
0.09188935160636902,
0.0910201445221901,
0.09047252684831619,
0.08984783291816711,
0.0896366536617279,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,315 | test | O=C(NCC1COCCO1)c1c(Br)cccn1 | [M+H]+ | null | null | 301.01823 | 30 | null | null | 2 | 2,073 | 0.10766 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.111768 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"O=C(NCC1COCCO1)c1c(Br)cccn1",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"C1CC1CNC(=O)CNC(=O)C2=CC=C(O2)Br",
"CC(C)(C)OC(=O)N1CC2=C(NC=C2C1=O)Br",
"C=C(CN1C... | [
0.11176763474941254,
0.10766036063432693,
0.10613636672496796,
0.10577365756034851,
0.10145693272352219,
0.09523949027061462,
0.09307977557182312,
0.09125307202339172,
0.09102989733219147,
0.09056299924850464,
0.09017011523246765,
0.08973032981157303,
0.08856887370347977,
0.087352685630321... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,316 | test | O=C(NCC1COCCO1)c1c(Br)cccn1 | [M+H]+ | null | null | 301.01823 | 20 | null | null | 2 | 2,073 | 0.112072 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.112169 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"O=C(NCC1COCCO1)c1c(Br)cccn1",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CC(C)(C)OC(=O)N1CC2=C(NC=C2C1=O)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"C1CC1CNC(=O)CNC(=O)C2=CC=C(O2)Br",
"C=C(CN1C... | [
0.112169049680233,
0.11207187920808792,
0.11081310361623764,
0.10649264603853226,
0.10317620635032654,
0.09826913475990295,
0.09706039726734161,
0.09418313950300217,
0.09406857937574387,
0.09192141890525818,
0.089512400329113,
0.08882978558540344,
0.08825673162937164,
0.08822344988584518,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,317 | test | O=C(NCC1COCCO1)c1c(Br)cccn1 | [M+H]+ | null | null | 301.01823 | 60 | null | null | 2 | 2,073 | 0.102929 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.110972 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"O=C(NCC1COCCO1)c1c(Br)cccn1",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"CC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)Br",
"C1CC1CNC(=O)CNC(=O)C2=CC=C(O2)Br",
"CNCCNC(=... | [
0.11097219586372375,
0.10292881727218628,
0.10143540799617767,
0.09943429380655289,
0.09584600478410721,
0.09112615883350372,
0.09083153307437897,
0.09018173813819885,
0.08939015865325928,
0.08923657238483429,
0.08839632570743561,
0.08669911324977875,
0.08655273169279099,
0.086531862616539... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,318 | test | O=C(NCC1COCCO1)c1c(Br)cccn1 | [M+H]+ | null | null | 301.01823 | 30 | null | null | 2 | 2,073 | 0.104244 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.110838 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"O=C(NCC1COCCO1)c1c(Br)cccn1",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"CC(C)(C)OC(=O)N1CC2=C(NC=C2C1=O)Br",
"C=C(CN1C(=O)C2(CCCC2)C(=O)NC1=O)Br",
"C1CC1C... | [
0.1108376532793045,
0.10424414277076721,
0.10256973654031754,
0.10216886550188065,
0.09995931386947632,
0.09306395053863525,
0.0910240113735199,
0.09081597626209259,
0.09043584764003754,
0.08858411759138107,
0.08697018027305603,
0.08672589063644409,
0.08518752455711365,
0.08494016528129578... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,319 | test | O=C(NCC1COCCO1)c1c(Br)cccn1 | [M+H]+ | null | null | 301.01823 | 20 | null | null | 2 | 2,073 | 0.112078 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.112171 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"O=C(NCC1COCCO1)c1c(Br)cccn1",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CC(C)(C)OC(=O)N1CC2=C(NC=C2C1=O)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"C1CC1CNC(=O)CNC(=O)C2=CC=C(O2)Br",
"C=C(CN1C... | [
0.11217056214809418,
0.11207834631204605,
0.11079193651676178,
0.10648525506258011,
0.10316992551088333,
0.09824253618717194,
0.09704500436782837,
0.09418526291847229,
0.09406210482120514,
0.09191779792308807,
0.08950771391391754,
0.0888306051492691,
0.08823644369840622,
0.0882246568799018... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,320 | test | O=C(NCC1COCCO1)c1c(Br)cccn1 | [M+H]+ | null | null | 301.01823 | 60 | null | null | 2 | 2,073 | 0.102814 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.11097 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"O=C(NCC1COCCO1)c1c(Br)cccn1",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"CC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)Br",
"C1CC1CNC(=O)CNC(=O)C2=CC=C(O2)Br",
"CNCCNC(=... | [
0.11097018420696259,
0.10281390696763992,
0.10155517607927322,
0.0994415357708931,
0.0960167795419693,
0.09123854339122772,
0.09083262085914612,
0.090169757604599,
0.08928948640823364,
0.0892089307308197,
0.08839821070432663,
0.08661394566297531,
0.08650930225849152,
0.08650609105825424,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,321 | test | O=C(NCC1COCCO1)c1c(Br)cccn1 | [M+H]+ | null | null | 301.01823 | 30 | null | null | 2 | 2,073 | 0.104328 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.110848 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"O=C(NCC1COCCO1)c1c(Br)cccn1",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"CC(C)(C)OC(=O)N1CC2=C(NC=C2C1=O)Br",
"C=C(CN1C(=O)C2(CCCC2)C(=O)NC1=O)Br",
"C1CC1C... | [
0.1108478531241417,
0.10432762652635574,
0.10247904807329178,
0.1020461842417717,
0.09994329512119293,
0.09296892583370209,
0.09087652713060379,
0.09083781391382217,
0.09045304358005524,
0.08856804668903351,
0.08699779212474823,
0.08671050518751144,
0.08517921715974808,
0.08493039757013321... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,322 | test | CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 | [M+H]+ | null | null | 301.01823 | 20 | null | null | 6 | 2,070 | 0.103172 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.116758 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CN1C=C(C=C1C(=O)N(CC=C)CC(=O)O)Br",
"CNCCNC(=O)C1=CC2=C(C(=C1)Br)OCO2",
"CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1",
"CN1C=C(C=C1C(=O)NC(CC=C)C(=O)O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"CN1C(=O... | [
0.11675836145877838,
0.10718658566474915,
0.10563147813081741,
0.10430184006690979,
0.10345342755317688,
0.10317232459783554,
0.10306625813245773,
0.10261902958154678,
0.10218536853790283,
0.09978531301021576,
0.09908529371023178,
0.09886731207370758,
0.09715625643730164,
0.096966639161109... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,323 | test | CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 | [M+H]+ | null | null | 301.01823 | 20 | null | null | 7 | 2,070 | 0.099197 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.115087 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CNCCNC(=O)C1=CC2=C(C(=C1)Br)OCO2",
"CN1C=C(C=C1C(=O)N(CC=C)CC(=O)O)Br",
"CN1C=C(C=C1C(=O)NC(CC=C)C(=O)O)Br",
"CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"CN1C(=O... | [
0.11508746445178986,
0.10450754314661026,
0.10415199398994446,
0.10190416872501373,
0.10043470561504364,
0.09940620511770248,
0.0991971418261528,
0.09872143715620041,
0.09809102863073349,
0.09705013036727905,
0.09652793407440186,
0.09555526077747345,
0.09466283023357391,
0.0938559323549270... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,324 | test | CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 | [M+H]+ | null | null | 301.01823 | 60 | null | null | 5 | 2,070 | 0.113726 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.116855 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"CN1C=C(C=C1C(=O)N(CC=C)CC(=O)O)Br",
"C1=CC(=CC=C1C(=NC(=O)O)N)OCCCBr",
"CN1C(=O)C(C(=O)NC1=O)(CC=C)CC(=C)Br",
"CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1",
"CN1C=C(C=C1C(=O)NC(CC=C)C(=O)O)Br",
"CNCCNC(=O)C1=CC2=C(C(=C1)Br)OCO2",
"CC(=C)CNC(=O)CNC(=O)C1=CC=C(O1)Br",
"CCOC(=O)... | [
0.11685492098331451,
0.11517897993326187,
0.11514431238174438,
0.1142413318157196,
0.11372599005699158,
0.11362922191619873,
0.11297214031219482,
0.11074486374855042,
0.10792902112007141,
0.10747745633125305,
0.1072106808423996,
0.10689261555671692,
0.1068006306886673,
0.10622512549161911,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,325 | test | CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 | [M+H]+ | null | null | 301.01823 | 30 | null | null | 19 | 2,070 | 0.085966 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.110472 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"CNCCNC(=O)C1=CC2=C(C(=C1)Br)OCO2",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"CC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)Br",
"CNC(=O)C1CCCN1C(=O)C2=CC=C(O2)Br",
"C1C... | [
0.11047172546386719,
0.10282661020755768,
0.10028712451457977,
0.09686105698347092,
0.09264526516199112,
0.09235487133264542,
0.09122166782617569,
0.0902138203382492,
0.08956651389598846,
0.08893698453903198,
0.08766912668943405,
0.08759091794490814,
0.08715680241584778,
0.0868407189846038... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,326 | test | CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 | [M+H]+ | null | null | 301.01823 | 20 | null | null | 25 | 2,070 | 0.080686 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.108477 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"CC(C)(C)OC(=O)N1CC2=C(NC=C2C1=O)Br",
"CC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)Br",
"CNC(=O)C1CCCN1C(=O)C2=CC=C(O2)Br",
"C... | [
0.10847725719213486,
0.10468266159296036,
0.10205739736557007,
0.10001584887504578,
0.09492238610982895,
0.08950473368167877,
0.08941918611526489,
0.08804327249526978,
0.08739978820085526,
0.08710948377847672,
0.08632327616214752,
0.08506018668413162,
0.08482498675584793,
0.084740474820137... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,327 | test | NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1 | [M+H]+ | null | null | 301.01823 | 30 | null | null | 108 | 2,073 | 0.076051 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.112179 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"CN1C=C(C=C1C(=O)N(CC=C)CC(=O)O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"CN1C=C(C=C1C(=O)NC(CC=C)C(=O)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CN1C(=O)C(C(=O)NC1=O)(CC=C)CC(=C)Br",
"CC(=C)CNC(=O)CNC(=O)C1=CC=C(O1)Br",
"C... | [
0.11217912286520004,
0.1046549528837204,
0.10388681292533875,
0.10295014828443527,
0.10276439785957336,
0.10268621891736984,
0.10230699926614761,
0.09711898118257523,
0.09560631215572357,
0.09498898684978485,
0.09470592439174652,
0.09373044967651367,
0.09348151832818985,
0.0932119190692901... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,328 | test | NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1 | [M+H]+ | null | null | 301.01823 | 30 | null | null | 54 | 2,073 | 0.071764 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.107271 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"C=C(CN1C(=O)C2(CCCC2)C(=O)NC1=O)Br",
"CC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)Br",
"CNC(=O)C1CCCN1C(=O)C2=CC=C(O2)Br",
"C... | [
0.10727120190858841,
0.10194800049066544,
0.09995945543050766,
0.09957975894212723,
0.09194552898406982,
0.08759555965662003,
0.08739783614873886,
0.0871453583240509,
0.0870717465877533,
0.0867307260632515,
0.0862678736448288,
0.08580322563648224,
0.08478560298681259,
0.08463084697723389,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,329 | test | NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1 | [M+H]+ | null | null | 301.01823 | 60 | null | null | 96 | 2,073 | 0.088504 | C1=CC(=CC=C1C(=NC(=O)O)N)OCCCBr | 0.11659 | [
"C1=CC(=CC=C1C(=NC(=O)O)N)OCCCBr",
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"CN1C=C(C=C1C(=O)N(CC=C)CC(=O)O)Br",
"CN1C(=O)C(C(=O)NC1=O)(CC=C)CC(=C)Br",
"CN1C=C(C=C1C(=O)NC(CC=C)C(=O)O)Br",
"CC(=C)CNC(=O)CNC(=O)C1=CC=C(O1)Br",
"CNCCNC(=O)C1=CC2=C(C(=C1)Br)OCO2",
"CCOC(=O)C(=C)CN1C=NC(=C(C1=O)Br)C",
"CC1=C... | [
0.1165899783372879,
0.11458209156990051,
0.11456216871738434,
0.11445340514183044,
0.11262673139572144,
0.11114553362131119,
0.11038048565387726,
0.10868337005376816,
0.10839594155550003,
0.10690683126449585,
0.10665819048881531,
0.10553911328315735,
0.10544025152921677,
0.1054128706455230... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,330 | test | NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1 | [M+H]+ | null | null | 301.01823 | 20 | null | null | 47 | 2,073 | 0.067051 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.102404 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"CC(C)(C)OC(=O)N1CC2=C(NC=C2C1=O)Br",
"CC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)Br",
"C=C(CN1C(=O)C2(CCCC2)C(=O)NC1=O)Br",
... | [
0.10240382701158524,
0.09807448834180832,
0.09663499146699905,
0.09617865085601807,
0.09008850157260895,
0.08851804584264755,
0.08386050909757614,
0.0836528092622757,
0.08315610140562057,
0.08097522705793381,
0.08085187524557114,
0.07990562915802002,
0.07975449413061142,
0.0787363871932029... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,331 | test | NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1 | [M+H]+ | null | null | 301.01823 | 30 | null | null | 67 | 2,073 | 0.071572 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.105351 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"CN1C=C(C=C1C(=O)N(CC=C)CC(=O)O)Br",
"CN1C=C(C=C1C(=O)NC(CC=C)C(=O)O)Br",
"CN1C(=O)C(C(=O)NC1=O)(CC=C)CC(=C)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"... | [
0.1053510382771492,
0.09896289557218552,
0.09690964221954346,
0.09509272873401642,
0.09163720160722733,
0.09136076271533966,
0.08859406411647797,
0.08785917609930038,
0.08674181252717972,
0.0863904058933258,
0.08580455929040909,
0.08540448546409607,
0.08530084043741226,
0.08356516808271408... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,332 | test | CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 | [M+H]+ | null | null | 301.01823 | 20 | null | null | 9 | 2,070 | 0.099903 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.113577 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"CN1C=C(C=C1C(=O)N(CC=C)CC(=O)O)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"CN1C(=O)C(C(=O)NC1=O)(CC=C)CC(=C)Br",
"CNCCNC(=O)C1=CC2=C(C(=C1)Br)OCO2",
"CN1C=C(C=C1C(=O)NC(CC=C)C(=O)O)Br",
"C1=CC(=CC=C1C(=NC(=O)O)N)OCCCBr",
"CCC1C... | [
0.11357736587524414,
0.1028314083814621,
0.10190358757972717,
0.10071538388729095,
0.10057119280099869,
0.10053956508636475,
0.1005091741681099,
0.10045763850212097,
0.09990260004997253,
0.09569920599460602,
0.09544344246387482,
0.09532567113637924,
0.09514869749546051,
0.09401722997426987... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,333 | test | CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 | [M+H]+ | null | null | 301.01823 | 20 | null | null | 8 | 2,070 | 0.096511 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.112335 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"CNCCNC(=O)C1=CC2=C(C(=C1)Br)OCO2",
"CN1C=C(C=C1C(=O)N(CC=C)CC(=O)O)Br",
"CN1C=C(C=C1C(=O)NC(CC=C)C(=O)O)Br",
"C1=CC(=CC=C1C(=NC(=O)O)N)OCCCBr",
"CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1",
"CN1C(=O)C(... | [
0.11233499646186829,
0.10221365839242935,
0.1002521738409996,
0.09915689378976822,
0.09800583869218826,
0.09693069010972977,
0.09688608348369598,
0.0965113714337349,
0.0963277667760849,
0.09463988244533539,
0.09368282556533813,
0.09218332916498184,
0.09216621518135071,
0.09156876802444458,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,334 | test | CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 | [M+H]+ | null | null | 301.01823 | 60 | null | null | 7 | 2,070 | 0.10911 | C1=CC(=CC=C1C(=NC(=O)O)N)OCCCBr | 0.113517 | [
"C1=CC(=CC=C1C(=NC(=O)O)N)OCCCBr",
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"CN1C=C(C=C1C(=O)N(CC=C)CC(=O)O)Br",
"CN1C(=O)C(C(=O)NC1=O)(CC=C)CC(=C)Br",
"CN1C=C(C=C1C(=O)NC(CC=C)C(=O)O)Br",
"CNCCNC(=O)C1=CC2=C(C(=C1)Br)OCO2",
"CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1",
"CC(=C)CNC(=O)CNC(=O)C1=CC=C(O1)Br",
"CCOC(=O)... | [
0.11351712048053741,
0.1123606413602829,
0.11182728409767151,
0.11104536056518555,
0.11039739102125168,
0.1092013567686081,
0.10910970717668533,
0.10775242745876312,
0.10598884522914886,
0.1052699014544487,
0.10390889644622803,
0.1038953959941864,
0.10274407267570496,
0.10214680433273315,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,335 | test | CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 | [M+H]+ | null | null | 301.01823 | 15 | null | null | 36 | 2,070 | 0.075197 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.110567 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"CC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)Br",
"C=C(CN1C(=O)C2(CCCC2)C(=O)NC1=O)Br",
"CNC(=O)C1CCCN1C(=O)C2=CC=C(O2)Br",
"C... | [
0.11056695878505707,
0.10277359187602997,
0.09990549087524414,
0.0958758294582367,
0.0934450700879097,
0.09221436828374863,
0.09118780493736267,
0.08976682275533676,
0.0893092006444931,
0.08788604289293289,
0.08684156090021133,
0.08587252348661423,
0.08542215079069138,
0.08522707223892212,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,336 | test | CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 | [M+H]+ | null | null | 301.01823 | 20 | null | null | 22 | 2,070 | 0.080883 | C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br | 0.108019 | [
"C1CNCCC1C(=O)NC(=O)C2=CC=C(O2)Br",
"C1CCC(C1)C(=O)CN2C=C(C(=O)NC2=O)Br",
"C1CC1N2C=C(C=C2C(=O)NCCC(=O)O)Br",
"CN(CCO)C1=C(C=C2C(C(=O)NC2=C1)O)Br",
"CC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)Br",
"CC1(CN2C=C(C=C2C(=O)N1CC(=O)O)Br)C",
"CNCCNC(=O)C1=CC2=C(C(=C1)Br)OCO2",
"C=C(CN1C(=O)C2(CCCC2)C(=O)NC1=O)Br",
"C... | [
0.10801908373832703,
0.09961377084255219,
0.09808233380317688,
0.09270258247852325,
0.08984033763408661,
0.08980575203895569,
0.08890606462955475,
0.08862632513046265,
0.08766713738441467,
0.08690790832042694,
0.08638305962085724,
0.08556705713272095,
0.08446104824542999,
0.083544090390205... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,337 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M-H]- | null | null | 330.97575 | 20 | null | null | 3 | 707 | 0.146183 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.156721 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1",
"CC1=CC(=C(C=C1Br)S(=O)(=O)N(C)CC#N)OC",
"CNC(=O)C1COCCN1C(=O)C2=C(C=CS2)Br",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br",
"CC(CNS(=O)(=O)C1=CC(=C(C=C1)OC)Br)C#N",
"C1=CC(=C(C=C1Br)S(=O)(=O)N)OCCCCC#... | [
0.15672065317630768,
0.14840105175971985,
0.146182581782341,
0.14060461521148682,
0.1393706053495407,
0.13840483129024506,
0.13799512386322021,
0.13707424700260162,
0.13663259148597717,
0.13658404350280762,
0.13566088676452637,
0.13337621092796326,
0.13281044363975525,
0.1327088475227356,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,338 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M-H]- | null | null | 330.97575 | 20 | null | null | 3 | 707 | 0.148021 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.156149 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1",
"CC1=CC(=C(C=C1Br)S(=O)(=O)N(C)CC#N)OC",
"CNC(=O)C1COCCN1C(=O)C2=C(C=CS2)Br",
"CC(CNS(=O)(=O)C1=CC(=C(C=C1)OC)Br)C#N",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br",
"C1=CC(=C(C=C1Br)S(=O)(=O)N)OCCCCC#... | [
0.15614888072013855,
0.1484125703573227,
0.14802059531211853,
0.14090277254581451,
0.13937753438949585,
0.1387312412261963,
0.1378437727689743,
0.1372155249118805,
0.13693729043006897,
0.13623853027820587,
0.13569846749305725,
0.13361985981464386,
0.13344255089759827,
0.13305969536304474,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,339 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M-H]- | null | null | 330.97575 | 60 | null | null | 1 | 707 | 0.153933 | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | 0.153933 | [
"O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1",
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"C=CCNC(=O)C1=CC=C(C=C1)NS(=O)(=O)CBr",
"CCOC(=O)CC1C(=O)N(C(=CC#N)S1)CCBr",
"CC(CNS(=O)(=O)C1=CC(=C(C=C1)OC)Br)C#N",
"CC1=CC(=C(C=C1Br)S(=O)(=O)N(C)CC#N)OC",
"CNC(=O)C1COCCN1C(=O)C2=C(C=CS2)Br",... | [
0.15393264591693878,
0.14775347709655762,
0.14013846218585968,
0.13593894243240356,
0.13556425273418427,
0.1351221650838852,
0.13432978093624115,
0.1336323320865631,
0.13260921835899353,
0.1320529282093048,
0.13057191669940948,
0.12964583933353424,
0.12929537892341614,
0.12907811999320984,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,340 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M-H]- | null | null | 330.97575 | 30 | null | null | 2 | 707 | 0.147618 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.152433 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"CC1=CC(=C(C=C1Br)S(=O)(=O)N(C)CC#N)OC",
"CNC(=O)C1COCCN1C(=O)C2=C(C=CS2)Br",
"CC(CNS(=O)(=O)C1=CC(=C(C=C1)OC)Br)C#N",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br"... | [
0.15243256092071533,
0.14761792123317719,
0.14300993084907532,
0.13640369474887848,
0.13539482653141022,
0.13501287996768951,
0.13339772820472717,
0.13327263295650482,
0.1327475607395172,
0.13230857253074646,
0.13118349015712738,
0.1310279369354248,
0.13010697066783905,
0.12896728515625,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,341 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M-H]- | null | null | 330.97575 | 20 | null | null | 3 | 707 | 0.136006 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.150161 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"CC1=CC(=C(C=C1Br)S(=O)(=O)N(C)CC#N)OC",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br",
"CNC(=O)C1COCCN1C(=O)C2=C(C=CS2)Br",
"CC(CNS(=O)(=O)C1=CC(=C(C=C1)OC)Br)C#N"... | [
0.15016119182109833,
0.14083854854106903,
0.13600629568099976,
0.13297264277935028,
0.13203996419906616,
0.13185346126556396,
0.13175052404403687,
0.129289448261261,
0.12852263450622559,
0.12845003604888916,
0.12812834978103638,
0.12699800729751587,
0.12682512402534485,
0.12605640292167664... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,342 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M+Cl]- | null | null | 366.95243 | 15 | null | null | 22 | 707 | -0.002534 | C=CCNC(=O)C1=CC=C(C=C1)NS(=O)(=O)CBr | 0.005972 | [
"C=CCNC(=O)C1=CC=C(C=C1)NS(=O)(=O)CBr",
"CNC(=O)C1COCCN1C(=O)C2=CSC(=C2)Br",
"CN(CC(=O)N1CC(C1)O)C(=O)C2=CC=C(S2)Br",
"C1=CC(=C(C=C1CC(=NO)C(=O)NCCS)Br)O",
"CNC(=O)C1CN(CCO1)C(=O)C2=CSC(=C2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"CCOC(=O)NC(=O)CSC1=C(C=CC(=C1)Br)N",
"CN(C)C(=S)OC(C[N+](=O)[O-])C1=CC=... | [
0.005971503909677267,
0.005384704563766718,
0.005102049559354782,
0.004620905965566635,
0.004505450837314129,
0.0038151172921061516,
0.003742885310202837,
0.0036593107506632805,
0.0035640494897961617,
0.002384281251579523,
0.0013920892961323261,
0.0012578112073242664,
0.0009224638342857361,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,343 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M+FA]- | null | null | 376.98123 | 20 | null | null | 55 | 707 | 0.107596 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.146396 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(S2)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"C1CN(CC1C(=O)O)C(=O)NCC2=CC=C(S2)B... | [
0.14639614522457123,
0.13290202617645264,
0.1303340494632721,
0.1278100460767746,
0.12671536207199097,
0.12529875338077545,
0.12498532980680466,
0.1246696189045906,
0.12309295684099197,
0.12293870747089386,
0.12271127104759216,
0.1221359521150589,
0.12200798094272614,
0.12161029130220413,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,344 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M+FA]- | null | null | 376.98123 | 20 | null | null | 110 | 707 | 0.095684 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.140615 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=C(S2)B... | [
0.14061474800109863,
0.1289573758840561,
0.12638334929943085,
0.12392371147871017,
0.12365107238292694,
0.1228247731924057,
0.12216028571128845,
0.1216709315776825,
0.12009559571743011,
0.11930353939533234,
0.11814280599355698,
0.11756088584661484,
0.11746834218502045,
0.11741693317890167,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,345 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M+FA]- | null | null | 376.98123 | 60 | null | null | 5 | 707 | 0.131515 | CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br | 0.15139 | [
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC=C2Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC=N2)Br",
"O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1",
"CNC(=O)C1COCCN1C(=O)C2=C(C=CS2)Br",
"C1CN(CC1C(=O)O)C(=O)NCC2=CC=C(S2)Br",
"C1COCCN1C(=O)CNC(=O)C2=CSC(=C2)Br",
"C... | [
0.15138977766036987,
0.13777734339237213,
0.1342945694923401,
0.13202813267707825,
0.13151493668556213,
0.13073550164699554,
0.12730814516544342,
0.12617553770542145,
0.12608599662780762,
0.1259416937828064,
0.1258571743965149,
0.1254737377166748,
0.12426821887493134,
0.12424184381961823,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,346 | test | O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 | [M+FA]- | null | null | 376.98123 | 15 | null | null | 409 | 707 | 0.052918 | C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br | 0.118201 | [
"C1C(NC(=O)N1CCCC(=O)O)C2=CC=C(S2)Br",
"CNC(=O)C1COCCN1C(=O)C2=CC=C(S2)Br",
"CC1=C(SC(=C1)C(=O)N2CCNCC2C(=O)O)Br",
"COC(=O)CC1(CC1)CSC2=C(C(=O)NC=N2)Br",
"C1COCCC1C(=O)NNC(=O)C2=CC=C(S2)Br",
"CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)N=C(S2)Br",
"COC(=O)N1CCN(CC1)C(=O)C2=CC=C(S2)Br",
"C1CC1N(CC(=O)O)C(=O)NCC2=CC=... | [
0.11820127069950104,
0.11777232587337494,
0.11558844894170761,
0.11338140815496445,
0.1133423000574112,
0.11095726490020752,
0.10812331736087799,
0.10768043994903564,
0.10445606708526611,
0.10364720970392227,
0.10317803174257278,
0.1029684767127037,
0.10166677832603455,
0.101651631295681,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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