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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
506,747 | test | Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O | [M-H]- | null | null | 301.08548 | 20 | null | null | 1 | 77 | 0.111686 | Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O | 0.111686 | [
"Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O",
"C1=CC(=CC=C1CNC(=O)C2=NOC(=N2)CN3C=NC=N3)F",
"C1=CC(=CC=C1C2=NN3C(=C2)C(=O)NN=C3CC(=O)NN)F",
"CN1C2=C(C=N1)C(=O)N(N=N2)CC(=O)NC3=CC(=CC=C3)F",
"CC1=NC(=NN1)NC(=O)C2=NN(C=C2O)C3=CC=C(C=C3)F",
"C1=CC2=C(C=C1F)C(=CC(=O)N2)C(=O)NCC3=NC(=NN3)N",
"C1=CC(=CC(=C1)F)CNC2=... | [
0.11168555170297623,
0.09221101552248001,
0.08938465267419815,
0.08816824853420258,
0.08734286576509476,
0.08574733138084412,
0.08528461307287216,
0.08435017615556717,
0.08224532753229141,
0.08120930939912796,
0.08036817610263824,
0.0787581354379654,
0.07819311320781708,
0.0779867023229599... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,748 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M-H]- | null | null | 272.04992 | 20 | null | null | 1 | 2,798 | 0.12947 | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | 0.12947 | [
"Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1",
"COC(=O)C1=C2C=CC3=CN=C(NC3=C2N=C1)SC",
"C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O",
"C1C2=C(C(NC(=O)N2)C3=CC=CC=C3)C(=O)NC1=S",
"CC1=C(C(=O)NC(=S)N1)N2CC3=CC=CC=C3C2=O",
"CC(=O)OC1=C2C=CC3=CN=C(NC3=C2N=C1)SC",
"CN1C2=C(C(=S)C3=CC=CC=C3N2)C(=O)N(C1=O)C",
"CN1C2=CC=CC=C2... | [
0.12946957349777222,
0.12743906676769257,
0.12739598751068115,
0.12560351192951202,
0.12465577572584152,
0.12356428802013397,
0.12355659157037735,
0.12100901454687119,
0.12065092474222183,
0.12035408616065979,
0.12021966278553009,
0.11942850798368454,
0.11902795732021332,
0.118373811244964... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,749 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M-H]- | null | null | 272.04992 | 20 | null | null | 1 | 2,798 | 0.122996 | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | 0.122996 | [
"Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1",
"C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O",
"C1C2=C(C(NC(=O)N2)C3=CC=CC=C3)C(=O)NC1=S",
"CC1=C(C(=O)NC(=S)N1)N2CC3=CC=CC=C3C2=O",
"CN1C2=C(C(=S)C3=CC=CC=C3N2)C(=O)N(C1=O)C",
"C1COC2=C(C=C(C(=O)N2)C(=S)N)C3=C1C=CN=C3",
"COC(=O)C1=C2C=CC3=CN=C(NC3=C2N=C1)SC",
"CC1=CNC(=S... | [
0.12299574166536331,
0.1137278750538826,
0.11072686314582825,
0.11017999053001404,
0.10470874607563019,
0.10441521555185318,
0.10380339622497559,
0.10253952443599701,
0.1023804247379303,
0.10192827880382538,
0.10005860775709152,
0.09999558329582214,
0.09971369802951813,
0.09941324591636658... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,750 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M-H]- | null | null | 272.04992 | 60 | null | null | 2 | 2,798 | 0.099541 | C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O | 0.101454 | [
"C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O",
"Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NC(=S)NC(=O)N",
"C1=CC=C2C(=C1)C(=CN2)CC3C(=O)NC(=S)NC3=O",
"C1C2=C(C(NC(=O)N2)C3=CC=CC=C3)C(=O)NC1=S",
"CN1C=CC=C1C(=O)CN2C=NC3=C(C2=O)SC=C3",
"C1COC2=C(C=C(C(=O)N2)C(=S)N)C3=C1C=CN=C3",
"CC1=C(C(=... | [
0.10145387798547745,
0.09954063594341278,
0.09505477547645569,
0.09454381465911865,
0.09318943321704865,
0.09154969453811646,
0.09106430411338806,
0.09027339518070221,
0.09023258835077286,
0.08996601402759552,
0.08958394825458527,
0.08944867551326752,
0.08903815597295761,
0.089032992720603... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,751 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M-H]- | null | null | 272.04992 | 15 | null | null | 1 | 2,798 | 0.111569 | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | 0.111569 | [
"Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1",
"C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O",
"C=CCN1C(=O)C(=CC2=CN=CC=C2)C(=O)NC1=S",
"CC1=C(C(=O)NC(=S)N1)N2CC3=CC=CC=C3C2=O",
"C1C2=C(C(NC(=O)N2)C3=CC=CC=C3)C(=O)NC1=S",
"C=CCN1C(=O)C(=CC2=CC=NC=C2)C(=O)NC1=S",
"C=CCN1C(=O)C(=CC2=CC=CC=N2)C(=O)NC1=S",
"C1=CC(=CC=C1C=C... | [
0.11156857013702393,
0.08464980125427246,
0.08456668257713318,
0.08301742374897003,
0.08156576752662659,
0.08028070628643036,
0.07973197102546692,
0.07833889126777649,
0.07569718360900879,
0.0739152580499649,
0.07213340699672699,
0.07134804874658585,
0.07062032073736191,
0.0702928155660629... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,752 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M-H]- | null | null | 272.04992 | 20 | null | null | 1 | 2,798 | 0.111453 | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | 0.111453 | [
"Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1",
"C=CCN1C(=O)C(=CC2=CN=CC=C2)C(=O)NC1=S",
"C=CCN1C(=O)C(=CC2=CC=NC=C2)C(=O)NC1=S",
"C=CCN1C(=O)C(=CC2=CC=CC=N2)C(=O)NC1=S",
"C1=CC(=CC=C1C=C2C(=O)NC(=NCCO)S2)C#N",
"CC1=C(C(=O)NC(=S)N1)N2CC3=CC=CC=C3C2=O",
"CN1C(=O)C2=C(C=C(C=C2)C(=O)NCC#C)NC1=S",
"C1C(C2=CC=CC=C2N1)C... | [
0.11145327985286713,
0.10398103296756744,
0.09888163208961487,
0.0986199826002121,
0.09550991654396057,
0.09068838506937027,
0.08931687474250793,
0.08854754269123077,
0.08816912770271301,
0.08786651492118835,
0.0847950279712677,
0.08426237851381302,
0.08398108184337616,
0.07918143272399902... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,753 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M-H]- | null | null | 272.04992 | 60 | null | null | 2 | 2,798 | 0.099552 | C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O | 0.101469 | [
"C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O",
"Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NC(=S)NC(=O)N",
"C1=CC=C2C(=C1)C(=CN2)CC3C(=O)NC(=S)NC3=O",
"C1C2=C(C(NC(=O)N2)C3=CC=CC=C3)C(=O)NC1=S",
"CN1C=CC=C1C(=O)CN2C=NC3=C(C2=O)SC=C3",
"C1COC2=C(C=C(C(=O)N2)C(=S)N)C3=C1C=CN=C3",
"CC1=C(C(=... | [
0.10146883130073547,
0.09955160319805145,
0.09506596624851227,
0.09456245601177216,
0.09320411086082458,
0.09156206995248795,
0.09108227491378784,
0.09028615057468414,
0.09025055170059204,
0.0899697095155716,
0.08958768844604492,
0.08946561068296432,
0.08905494213104248,
0.0890361443161964... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,754 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M-H]- | null | null | 272.04992 | 15 | null | null | 1 | 2,798 | 0.111624 | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | 0.111624 | [
"Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1",
"C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O",
"C=CCN1C(=O)C(=CC2=CN=CC=C2)C(=O)NC1=S",
"CC1=C(C(=O)NC(=S)N1)N2CC3=CC=CC=C3C2=O",
"C1C2=C(C(NC(=O)N2)C3=CC=CC=C3)C(=O)NC1=S",
"C=CCN1C(=O)C(=CC2=CC=NC=C2)C(=O)NC1=S",
"C=CCN1C(=O)C(=CC2=CC=CC=N2)C(=O)NC1=S",
"C1=CC(=CC=C1C=C... | [
0.11162404716014862,
0.084628164768219,
0.08455134928226471,
0.0830191969871521,
0.08155594766139984,
0.08025406301021576,
0.07969939708709717,
0.0782993733882904,
0.07564805448055267,
0.07392172515392303,
0.0721183493733406,
0.0712670311331749,
0.07054514437913895,
0.07029098272323608,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,755 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M-H]- | null | null | 272.04992 | 20 | null | null | 1 | 2,798 | 0.111559 | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | 0.111559 | [
"Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1",
"C=CCN1C(=O)C(=CC2=CN=CC=C2)C(=O)NC1=S",
"C=CCN1C(=O)C(=CC2=CC=NC=C2)C(=O)NC1=S",
"C=CCN1C(=O)C(=CC2=CC=CC=N2)C(=O)NC1=S",
"C1=CC(=CC=C1C=C2C(=O)NC(=NCCO)S2)C#N",
"CC1=C(C(=O)NC(=S)N1)N2CC3=CC=CC=C3C2=O",
"CN1C(=O)C2=C(C=C(C=C2)C(=O)NCC#C)NC1=S",
"C1C(C2=CC=CC=C2N1)C... | [
0.1115591824054718,
0.1038382425904274,
0.09869654476642609,
0.09843771904706955,
0.09529164433479309,
0.09058664739131927,
0.08890784531831741,
0.08832331001758575,
0.08796902000904083,
0.08772601932287216,
0.08443112671375275,
0.08409783244132996,
0.08362536132335663,
0.0789525955915451,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,756 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M+H]+ | null | null | 274.06447 | 20 | null | null | 36 | 2,798 | 0.131199 | COC(=O)C1=C2C=CC3=CN=C(NC3=C2N=C1)SC | 0.150502 | [
"COC(=O)C1=C2C=CC3=CN=C(NC3=C2N=C1)SC",
"CC(=O)OC1=C2C=CC3=CN=C(NC3=C2N=C1)SC",
"CN1CC2=C(N=CN2C3=CC=CC=C3C1=S)C(=O)O",
"CN1C2=C(C(=S)C3=CC=CC=C3N2)C(=O)N(C1=O)C",
"CS(=O)(=O)C1=NN=C2N1C=CC3=CC=CC=C3C2=C",
"C1=CC2=CNC=C3C=CN=CC3=C2C=C1S(=O)(=O)N",
"CCOC(=O)C1=C2NC(=S)C3=CC=CC=C3N2C=N1",
"C1C(C2=CC=CC=... | [
0.15050168335437775,
0.14955954253673553,
0.14467686414718628,
0.14402949810028076,
0.1429573893547058,
0.14138779044151306,
0.14086246490478516,
0.14038878679275513,
0.13949690759181976,
0.1382887065410614,
0.13774816691875458,
0.13720454275608063,
0.1371632069349289,
0.13711969554424286,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,757 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M+H]+ | null | null | 274.06447 | 20 | null | null | 17 | 2,798 | 0.129081 | COC(=O)C1=C2C=CC3=CN=C(NC3=C2N=C1)SC | 0.143354 | [
"COC(=O)C1=C2C=CC3=CN=C(NC3=C2N=C1)SC",
"CC(=O)OC1=C2C=CC3=CN=C(NC3=C2N=C1)SC",
"CN1C2=C(C(=S)C3=CC=CC=C3N2)C(=O)N(C1=O)C",
"CN1CC2=C(N=CN2C3=CC=CC=C3C1=S)C(=O)O",
"C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O",
"CS(=O)(=O)C1=NN=C2N1C=CC3=CC=CC=C3C2=C",
"CCOC(=O)C1=C2NC(=S)C3=CC=CC=C3N2C=N1",
"C1=CC2=CNC=C3... | [
0.14335381984710693,
0.14247068762779236,
0.1381293386220932,
0.13796615600585938,
0.13617339730262756,
0.13504120707511902,
0.1346014440059662,
0.13402646780014038,
0.131994366645813,
0.13178977370262146,
0.13161198794841766,
0.13085684180259705,
0.1305517554283142,
0.1302623748779297,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,758 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M+H]+ | null | null | 274.06447 | 60 | null | null | 48 | 2,798 | 0.126078 | C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O | 0.143412 | [
"C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O",
"C1COC2=C(C=C(C(=O)N2)C(=S)N)C3=C1C=CN=C3",
"CN1C2=C(C(=S)C3=CC=CC=C3N2)C(=O)N(C1=O)C",
"C1=CC2=CNC=C3C=CN=CC3=C2C=C1S(=O)(=O)N",
"CN1C2=CC=CC=C2C(=C1O)C3=NC(=S)N(C3=O)C",
"C1=CC=C2C(=C1)C(=CN2)CC3C(=O)NC(=S)NC3=O",
"C1C2=C(C(NC(=O)N2)C3=CC=CC=C3)C(=O)NC1=S",
... | [
0.14341244101524353,
0.1405055820941925,
0.1394387185573578,
0.13873985409736633,
0.13722732663154602,
0.13640111684799194,
0.13639548420906067,
0.1363414227962494,
0.13620035350322723,
0.13615363836288452,
0.13606145977973938,
0.13601979613304138,
0.13503123819828033,
0.13484126329421997,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,759 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M+H]+ | null | null | 274.06447 | 20 | null | null | 1 | 2,798 | 0.09843 | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | 0.09843 | [
"Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1",
"C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O",
"CC1=C(C(=O)NC(=S)N1)N2CC3=CC=CC=C3C2=O",
"C1C2=C(C(NC(=O)N2)C3=CC=CC=C3)C(=O)NC1=S",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NC(=S)NC(=O)N",
"C=CCN1C(=O)C(=CC2=CN=CC=C2)C(=O)NC1=S",
"C1CC1C2=CN(C(=O)C(=C2)N=C=S)CC3=NC=CO3",
"C=CCN1C(=O)C... | [
0.09842964261770248,
0.07242389023303986,
0.06974820047616959,
0.06594784557819366,
0.06463362276554108,
0.06449273973703384,
0.06295622885227203,
0.06144474819302559,
0.058829646557569504,
0.05861412733793259,
0.05707835778594017,
0.0566333532333374,
0.05650964379310608,
0.056353323161602... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,760 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M+H]+ | null | null | 274.06447 | 60 | null | null | 12 | 2,798 | 0.114554 | C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O | 0.127396 | [
"C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O",
"C1COC2=C(C=C(C(=O)N2)C(=S)N)C3=C1C=CN=C3",
"C1=CC=C2C(=C1)C(=CN2)CC3C(=O)NC(=S)NC3=O",
"C1C2=C(C(NC(=O)N2)C3=CC=CC=C3)C(=O)NC1=S",
"CN1C2=C(C(=S)C3=CC=CC=C3N2)C(=O)N(C1=O)C",
"CN1C2=CC=CC=C2C(=C1O)C3=NC(=S)N(C3=O)C",
"C1=CNC(=C1)C=C2C3=C(NC2=O)SC(=C3)CC(=O)N",
... | [
0.1273958384990692,
0.12217053771018982,
0.11974670737981796,
0.11929594725370407,
0.11894416064023972,
0.11789347231388092,
0.11730209738016129,
0.11578240990638733,
0.11549745500087738,
0.11545636504888535,
0.11460744589567184,
0.11455415189266205,
0.11405400931835175,
0.1133346557617187... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,761 | test | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | [M+H]+ | null | null | 274.06447 | 20 | null | null | 1 | 2,798 | 0.095 | Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1 | 0.095 | [
"Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1",
"C1C(C2=CC=CC=C2N1)C=C3C(=O)NC(=S)NC3=O",
"CC1=C(C(=O)NC(=S)N1)N2CC3=CC=CC=C3C2=O",
"C=CCN1C(=O)C(=CC2=CN=CC=C2)C(=O)NC1=S",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NC(=S)NC(=O)N",
"C1C2=C(C(NC(=O)N2)C3=CC=CC=C3)C(=O)NC1=S",
"C=CCN1C(=O)C(=CC2=CC=CC=N2)C(=O)NC1=S",
"C1CC1C2=CN(C(... | [
0.09500022232532501,
0.06831313669681549,
0.0657159835100174,
0.06249892711639404,
0.06175301969051361,
0.061725638806819916,
0.05940324813127518,
0.05899933725595474,
0.05706673115491867,
0.05501769110560417,
0.053497232496738434,
0.053341902792453766,
0.05244392901659012,
0.0523804351687... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,762 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 20 | null | null | 48 | 215 | 0.117631 | O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.155607 | [
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"N#Cc1ccc(OCC(=O)NNS(=O)(=O)c2cccs2)cc1",
"N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1",
"O=C(Cn1c(O)csc1=S)Nc1ccc2c(c1)NC(=O)CO2",
"O=C(NC(=S)NNC(=O)c1ccc(O)cc1O)c1cccs1",
"CN1C(C(=O)Nc2ccccn2)C(=O)c2ccsc2S1(=O)=O",
"O=NNC(=O)C=Cc1ccc(NS(=O)(=O)c2cccs2)cc1",
"CN1C(C(... | [
0.1556069254875183,
0.14711971580982208,
0.14543531835079193,
0.14220106601715088,
0.14139942824840546,
0.1393749862909317,
0.1377549171447754,
0.13729846477508545,
0.13597199320793152,
0.13548099994659424,
0.13522815704345703,
0.13464656472206116,
0.13376861810684204,
0.13290861248970032,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,763 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 20 | null | null | 67 | 215 | 0.117627 | O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.143835 | [
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=Nc1c(O)n(C(=S)NC2C=CS(=O)(=O)C2)c2ccccc12",
"O=NNC(=O)C=Cc1ccc(NS(=O)(=O)c2cccs2)cc1",
"CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1",
"CN1C(C(=O)Nc2ccccn2)C(=O)c2ccsc2S1(=O)=O",
"CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O",
"N#Cc1ccc(OCC(=O)NNS(=O)(=O)c2cccs2)cc1",
... | [
0.14383524656295776,
0.14291587471961975,
0.13991038501262665,
0.13966575264930725,
0.13919030129909515,
0.13905566930770874,
0.1377924680709839,
0.13755227625370026,
0.1357927769422531,
0.13571284711360931,
0.13564355671405792,
0.13504648208618164,
0.1334027349948883,
0.13325601816177368,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,764 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 60 | null | null | 79 | 215 | 0.078775 | O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.158528 | [
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1",
"N#Cc1ccc(OCC(=O)NNS(=O)(=O)c2cccs2)cc1",
"Cc1csc(=O)n1CC(=O)OCc1cc(=O)n2ccsc2n1",
"COC(=O)c1sccc1S(=O)(=O)Nc1ccn2nccc2c1",
"O=C(NC(=S)NNC(=O)c1ccc(O)cc1O)c1cccs1",
"O=C(O)C=CC(=O)NNC(=O)CSc1nc2ccccc2s1",
"O=C(Cn1c(O)csc1... | [
0.15852835774421692,
0.1530967503786087,
0.1392105370759964,
0.13809706270694733,
0.1356571763753891,
0.12413175404071808,
0.1227739006280899,
0.12215020507574081,
0.12163619697093964,
0.12159702926874161,
0.11737639456987381,
0.11645373702049255,
0.11635848879814148,
0.11555902659893036,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,765 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 15 | null | null | 99 | 215 | 0.098705 | CSc1nn2c(O)cc(=O)[nH]c2c1S(=O)(=O)c1ccccc1 | 0.146747 | [
"CSc1nn2c(O)cc(=O)[nH]c2c1S(=O)(=O)c1ccccc1",
"CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1",
"O=S1(=O)N=C(NNS(=O)(=O)c2ccccc2)c2ccccc21",
"CS(=O)(=O)c1csc(-n2c(=O)n(CC=O)c3ccccc32)n1",
"O=Nc1c(O)n(C(=S)NC2C=CS(=O)(=O)C2)c2ccccc12",
"O=c1[nH]c(=O)c2cc(S(=O)(=O)NCc3cccs3)ccc2[nH]1",
"Cc1nc(C)c(-c2nnc(SCc3cc(=... | [
0.14674709737300873,
0.14529496431350708,
0.1414424180984497,
0.14037665724754333,
0.1391880363225937,
0.1388942301273346,
0.1383826732635498,
0.13669835031032562,
0.13357210159301758,
0.13282208144664764,
0.1324000507593155,
0.1318914145231247,
0.1318570375442505,
0.12949983775615692,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,766 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 20 | null | null | 85 | 215 | 0.10699 | O=Nc1c(O)n(C(=S)NC2C=CS(=O)(=O)C2)c2ccccc12 | 0.140592 | [
"O=Nc1c(O)n(C(=S)NC2C=CS(=O)(=O)C2)c2ccccc12",
"CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1",
"O=S1(=O)N=C(NNS(=O)(=O)c2ccccc2)c2ccccc21",
"Cc1ccc(S(=O)(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)s1",
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"CSc1nn2c(O)cc(=O)[nH]c2c1S(=O)(=O)c1ccccc1",
"O=NNC(=O)C=Cc1ccc(NS(=O)(=O)c... | [
0.14059212803840637,
0.14043641090393066,
0.1398237645626068,
0.13968303799629211,
0.13847362995147705,
0.1363517791032791,
0.13606026768684387,
0.13406333327293396,
0.13381507992744446,
0.13248096406459808,
0.13183164596557617,
0.1310342699289322,
0.13092824816703796,
0.13085763156414032,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,767 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 20 | null | null | 73 | 215 | 0.105656 | O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.163253 | [
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1",
"N#Cc1ccc(OCC(=O)NNS(=O)(=O)c2cccs2)cc1",
"O=C(NC(=S)NNC(=O)c1ccc(O)cc1O)c1cccs1",
"O=C(Cn1c(O)csc1=S)Nc1ccc2c(c1)NC(=O)CO2",
"COC(=O)c1sccc1S(=O)(=O)Nc1ccc2cn[nH]c2c1",
"O=NNC(=O)C=Cc1ccc(NS(=O)(=O)c2cccs2)cc1",
"COC(=O)... | [
0.16325251758098602,
0.1479102224111557,
0.1468076854944229,
0.1397315412759781,
0.13851456344127655,
0.1360909342765808,
0.13552655279636383,
0.1343449354171753,
0.13321638107299805,
0.13198807835578918,
0.1318400651216507,
0.13172045350074768,
0.13149330019950867,
0.13023890554904938,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,768 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 20 | null | null | 74 | 215 | 0.113089 | O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.14879 | [
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=NNC(=O)C=Cc1ccc(NS(=O)(=O)c2cccs2)cc1",
"N#Cc1ccc(OCC(=O)NNS(=O)(=O)c2cccs2)cc1",
"O=Nc1c(O)n(C(=S)NC2C=CS(=O)(=O)C2)c2ccccc12",
"O=C(Cn1c(O)csc1=S)Nc1ccc2c(c1)NC(=O)CO2",
"CN1C(C(=O)Nc2ccccn2)C(=O)c2ccsc2S1(=O)=O",
"COC(=O)c1sccc1NS(=O)(=O)c1c[nH]c2ncccc12",
... | [
0.14878994226455688,
0.13973550498485565,
0.13880029320716858,
0.13783138990402222,
0.13630403578281403,
0.13618995249271393,
0.13525639474391937,
0.13482330739498138,
0.13439634442329407,
0.13300980627536774,
0.13256044685840607,
0.13184459507465363,
0.13102203607559204,
0.130610495805740... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,769 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 60 | null | null | 79 | 215 | 0.077022 | O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.158067 | [
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1",
"N#Cc1ccc(OCC(=O)NNS(=O)(=O)c2cccs2)cc1",
"Cc1csc(=O)n1CC(=O)OCc1cc(=O)n2ccsc2n1",
"COC(=O)c1sccc1S(=O)(=O)Nc1ccn2nccc2c1",
"O=C(NC(=S)NNC(=O)c1ccc(O)cc1O)c1cccs1",
"O=C(O)C=CC(=O)NNC(=O)CSc1nc2ccccc2s1",
"O=C(Cn1c(O)csc1... | [
0.1580667644739151,
0.15313303470611572,
0.13849414885044098,
0.13739559054374695,
0.1348390132188797,
0.12367371469736099,
0.12171432375907898,
0.12071437388658524,
0.12056414037942886,
0.12020163983106613,
0.11631195992231369,
0.11612820625305176,
0.11529409140348434,
0.11424928158521652... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,770 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 15 | null | null | 102 | 215 | 0.096701 | CSc1nn2c(O)cc(=O)[nH]c2c1S(=O)(=O)c1ccccc1 | 0.142944 | [
"CSc1nn2c(O)cc(=O)[nH]c2c1S(=O)(=O)c1ccccc1",
"CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1",
"O=S1(=O)N=C(NNS(=O)(=O)c2ccccc2)c2ccccc21",
"O=Nc1c(O)n(C(=S)NC2C=CS(=O)(=O)C2)c2ccccc12",
"CS(=O)(=O)c1csc(-n2c(=O)n(CC=O)c3ccccc32)n1",
"O=c1[nH]c(=O)c2cc(S(=O)(=O)NCc3cccs3)ccc2[nH]1",
"CS(=O)(=O)c1ccc2nc(NC(=O)... | [
0.14294441044330597,
0.1416497677564621,
0.1399809867143631,
0.13733990490436554,
0.13555562496185303,
0.13449504971504211,
0.13269545137882233,
0.13161057233810425,
0.13159003853797913,
0.1314869523048401,
0.13020329177379608,
0.12945082783699036,
0.12702201306819916,
0.1266920119524002,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,771 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 20 | null | null | 84 | 215 | 0.105672 | O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.140367 | [
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=Nc1c(O)n(C(=S)NC2C=CS(=O)(=O)C2)c2ccccc12",
"O=S1(=O)N=C(NNS(=O)(=O)c2ccccc2)c2ccccc21",
"Cc1ccc(S(=O)(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)s1",
"CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1",
"O=NNC(=O)C=Cc1ccc(NS(=O)(=O)c2cccs2)cc1",
"CSc1nn2c(O)cc(=O)[nH]c2c1S(=O)(=... | [
0.14036670327186584,
0.13886618614196777,
0.13797789812088013,
0.13764150440692902,
0.13716888427734375,
0.13599523901939392,
0.13325083255767822,
0.1330835074186325,
0.13108377158641815,
0.13032396137714386,
0.1298983246088028,
0.12966199219226837,
0.12965478003025055,
0.12931065261363983... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,772 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 60 | null | null | 79 | 215 | 0.077011 | O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.158063 | [
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1",
"N#Cc1ccc(OCC(=O)NNS(=O)(=O)c2cccs2)cc1",
"Cc1csc(=O)n1CC(=O)OCc1cc(=O)n2ccsc2n1",
"COC(=O)c1sccc1S(=O)(=O)Nc1ccn2nccc2c1",
"O=C(NC(=S)NNC(=O)c1ccc(O)cc1O)c1cccs1",
"O=C(O)C=CC(=O)NNC(=O)CSc1nc2ccccc2s1",
"O=C(Cn1c(O)csc1... | [
0.15806274116039276,
0.1531248837709427,
0.13848938047885895,
0.13739638030529022,
0.1348392814397812,
0.12366046756505966,
0.12170775234699249,
0.1207098588347435,
0.12056241184473038,
0.1201978474855423,
0.11630502343177795,
0.11612475663423538,
0.1152903363108635,
0.11424455791711807,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,773 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 15 | null | null | 102 | 215 | 0.096701 | CSc1nn2c(O)cc(=O)[nH]c2c1S(=O)(=O)c1ccccc1 | 0.142945 | [
"CSc1nn2c(O)cc(=O)[nH]c2c1S(=O)(=O)c1ccccc1",
"CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1",
"O=S1(=O)N=C(NNS(=O)(=O)c2ccccc2)c2ccccc21",
"O=Nc1c(O)n(C(=S)NC2C=CS(=O)(=O)C2)c2ccccc12",
"CS(=O)(=O)c1csc(-n2c(=O)n(CC=O)c3ccccc32)n1",
"O=c1[nH]c(=O)c2cc(S(=O)(=O)NCc3cccs3)ccc2[nH]1",
"CS(=O)(=O)c1ccc2nc(NC(=O)... | [
0.14294497668743134,
0.14165030419826508,
0.13998113572597504,
0.13733990490436554,
0.13555611670017242,
0.1344953328371048,
0.1326960176229477,
0.1316113919019699,
0.13159026205539703,
0.13148747384548187,
0.1302041858434677,
0.12945114076137543,
0.1270223706960678,
0.12669233977794647,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,774 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M-H]- | null | null | 336.01182 | 20 | null | null | 84 | 215 | 0.105601 | O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.140378 | [
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=Nc1c(O)n(C(=S)NC2C=CS(=O)(=O)C2)c2ccccc12",
"O=S1(=O)N=C(NNS(=O)(=O)c2ccccc2)c2ccccc21",
"Cc1ccc(S(=O)(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)s1",
"CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1",
"O=NNC(=O)C=Cc1ccc(NS(=O)(=O)c2cccs2)cc1",
"CSc1nn2c(O)cc(=O)[nH]c2c1S(=O)(=... | [
0.14037825167179108,
0.13881529867649078,
0.13802757859230042,
0.1376846581697464,
0.1373196393251419,
0.13595430552959442,
0.13340096175670624,
0.133047416806221,
0.13122403621673584,
0.1304045021533966,
0.12996286153793335,
0.12960325181484222,
0.12959647178649902,
0.12933020293712616,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,775 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M+H]+ | null | null | 338.02637 | 20 | null | null | 107 | 215 | 0.053445 | N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1 | 0.158154 | [
"N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1",
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"N#Cc1ccc(OCC(=O)NNS(=O)(=O)c2cccs2)cc1",
"Cc1csc(=O)n1CC(=O)OCC(=O)Nc1sccc1C#N",
"Cc1csc(=O)n1CC(=O)OCc1cc(=O)n2ccsc2n1",
"COC(=O)c1sccc1S(=O)(=O)Nc1ccn2nccc2c1",
"Cc1ccsc1C=NNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1",
"O=C(NC(=S)N... | [
0.15815427899360657,
0.1479642540216446,
0.13691504299640656,
0.1346575766801834,
0.12528154253959656,
0.12284445762634277,
0.12121927738189697,
0.11716120690107346,
0.1154371127486229,
0.11386112123727798,
0.11294478178024292,
0.11076513677835464,
0.11008074134588242,
0.11007008701562881,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,776 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M+H]+ | null | null | 338.02637 | 20 | null | null | 100 | 215 | 0.045619 | N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1 | 0.153767 | [
"N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1",
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"N#Cc1ccc(OCC(=O)NNS(=O)(=O)c2cccs2)cc1",
"Cc1csc(=O)n1CC(=O)OCc1cc(=O)n2ccsc2n1",
"Cc1csc(=O)n1CC(=O)OCC(=O)Nc1sccc1C#N",
"COC(=O)c1sccc1S(=O)(=O)Nc1ccn2nccc2c1",
"Cc1ccsc1C=NNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1",
"O=C(CN1C(=O... | [
0.15376681089401245,
0.1436724066734314,
0.1322467178106308,
0.12924250960350037,
0.1272059828042984,
0.12614205479621887,
0.1159532442688942,
0.11117880791425705,
0.11030459403991699,
0.1074114441871643,
0.10695820301771164,
0.10619939118623734,
0.10578603297472,
0.10498552024364471,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,777 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M+H]+ | null | null | 338.02637 | 60 | null | null | 114 | 215 | 0.025859 | N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1 | 0.140773 | [
"N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1",
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"Cc1csc(=O)n1CC(=O)OCc1cc(=O)n2ccsc2n1",
"COC(=O)c1sccc1S(=O)(=O)Nc1ccn2nccc2c1",
"N#Cc1ccc(OCC(=O)NNS(=O)(=O)c2cccs2)cc1",
"Cc1ccsc1C=NNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1",
"Cc1csc(=O)n1CC(=O)OCC(=O)Nc1sccc1C#N",
"O=C(CN1C(=O... | [
0.14077335596084595,
0.13978180289268494,
0.12163307517766953,
0.12003994733095169,
0.11933508515357971,
0.11372210830450058,
0.11345977336168289,
0.10116523504257202,
0.10065336525440216,
0.09916667640209198,
0.09545015543699265,
0.09161476790904999,
0.09148404747247696,
0.091041743755340... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,778 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M+H]+ | null | null | 338.02637 | 30 | null | null | 111 | 215 | 0.035105 | N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1 | 0.144649 | [
"N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1",
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"Cc1csc(=O)n1CC(=O)OCc1cc(=O)n2ccsc2n1",
"COC(=O)c1sccc1S(=O)(=O)Nc1ccn2nccc2c1",
"N#Cc1ccc(OCC(=O)NNS(=O)(=O)c2cccs2)cc1",
"Cc1csc(=O)n1CC(=O)OCC(=O)Nc1sccc1C#N",
"Cc1ccsc1C=NNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1",
"COC(=O)c1sc... | [
0.14464938640594482,
0.14443087577819824,
0.12722736597061157,
0.12699581682682037,
0.12513914704322815,
0.11742488294839859,
0.11717923730611801,
0.10731182247400284,
0.10586627572774887,
0.1050926148891449,
0.10505915433168411,
0.09991306066513062,
0.09979088604450226,
0.0993417277932167... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,779 | test | CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O | [M+H]+ | null | null | 338.02637 | 20 | null | null | 116 | 215 | 0.035233 | N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1 | 0.138523 | [
"N#Cc1ccccc1OCC(=O)NNS(=O)(=O)c1cccs1",
"O=C(CS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"Cc1csc(=O)n1CC(=O)OCc1cc(=O)n2ccsc2n1",
"COC(=O)c1sccc1S(=O)(=O)Nc1ccn2nccc2c1",
"N#Cc1ccc(OCC(=O)NNS(=O)(=O)c2cccs2)cc1",
"Cc1ccsc1C=NNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1",
"Cc1csc(=O)n1CC(=O)OCC(=O)Nc1sccc1C#N",
"O=C(CN1C(=O... | [
0.1385231763124466,
0.1373852789402008,
0.12760263681411743,
0.12475894391536713,
0.12257546931505203,
0.11591985821723938,
0.11388938874006271,
0.10739754140377045,
0.10493231564760208,
0.10437978059053421,
0.10330258309841156,
0.09995067119598389,
0.09977149963378906,
0.09653294086456299... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,780 | test | O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 | [M-H]- | null | null | 284.07891 | 20 | null | null | 18 | 1,221 | 0.07904 | CC(=O)NC(=O)C(=N)C1=CC=CC=C1OC2=NC=NC=N2 | 0.090887 | [
"CC(=O)NC(=O)C(=N)C1=CC=CC=C1OC2=NC=NC=N2",
"CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=NN3)O",
"C1=CC=C2C(=C1)NC(=N2)CNC(=O)C3=CNC(=O)NC3=O",
"COC1=CC=CC2=C1NC=C(C2=O)C(=O)NC3=NC=NN3",
"C1=CC(=NC(=C1)NC(=O)C2=CNC(=O)NC2=O)C#CCN",
"C1=CC2=NC=CN2C=C1C(=O)NCC3=CNC(=O)NC3=O",
"C1=CC(=C(C=C1O)O)NCC2=C3C(=O)NC(=N)N... | [
0.09088654071092606,
0.08978035300970078,
0.08827325701713562,
0.0882466584444046,
0.0868396908044815,
0.08529191464185715,
0.08381716907024384,
0.08296912908554077,
0.08259348571300507,
0.08244140446186066,
0.08213280141353607,
0.08169012516736984,
0.08160275965929031,
0.08155585825443268... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,781 | test | O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 | [M-H]- | null | null | 284.07891 | 20 | null | null | 9 | 1,221 | 0.082521 | CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=NN3)O | 0.090901 | [
"CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=NN3)O",
"C1=CC=C2C(=C1)NC(=N2)CNC(=O)C3=CNC(=O)NC3=O",
"CC(=O)NC(=O)C(=N)C1=CC=CC=C1OC2=NC=NC=N2",
"C1=CC(=NC(=C1)NC(=O)C2=CNC(=O)NC2=O)C#CCN",
"COC1=CC=CC2=C1NC=C(C2=O)C(=O)NC3=NC=NN3",
"C1=CC2=NC=CN2C=C1C(=O)NCC3=CNC(=O)NC3=O",
"CC1=C(C(=CN1)NC(=O)C2=C3C=NC=CN3N=C2... | [
0.09090125560760498,
0.09034179151058197,
0.08978038281202316,
0.08813214302062988,
0.08683554828166962,
0.08666977286338806,
0.08433742821216583,
0.08279198408126831,
0.08252063393592834,
0.08240482956171036,
0.08202528208494186,
0.08198311924934387,
0.08113934099674225,
0.080625489354133... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,782 | test | O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 | [M-H]- | null | null | 284.07891 | 60 | null | null | 30 | 1,221 | 0.046776 | C1C(C(=O)N(C(=O)N(C1=O)C=CC#N)C=CC#N)C=CN | 0.064502 | [
"C1C(C(=O)N(C(=O)N(C1=O)C=CC#N)C=CC#N)C=CN",
"COC1=CC=CC2=C1NC=C(C2=O)C(=O)NC3=NC=NN3",
"CC(=O)C(=O)C1=CNC2=C1C(=CN=C2N3C=NC=N3)OC",
"CC(=O)NC(=O)C(=N)C1=CC=CC=C1OC2=NC=NC=N2",
"CC1=CC2=C(N=C1)N=CN(C2=O)CC3=CNC(=O)NC3=O",
"COC(=O)C1=CC=C(C=C1)C=NN=C2C(=C)N=NC(=O)N2",
"C1=CC(=C(C=C1O)O)NCC2=C3C(=O)NC(=N)... | [
0.06450174748897552,
0.060596004128456116,
0.05742945522069931,
0.05741376429796219,
0.05669016018509865,
0.05667288228869438,
0.05660376697778702,
0.05281771719455719,
0.05203505605459213,
0.05202357843518257,
0.05201401561498642,
0.05174080282449722,
0.05052410066127777,
0.05019181594252... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,783 | test | O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 | [M-H]- | null | null | 284.07891 | 30 | null | null | 13 | 1,221 | 0.080911 | C1=CC(=NC(=C1)NC(=O)C2=CNC(=O)NC2=O)C#CCN | 0.092179 | [
"C1=CC(=NC(=C1)NC(=O)C2=CNC(=O)NC2=O)C#CCN",
"C1=CC=C2C(=C1)NC(=N2)CNC(=O)C3=CNC(=O)NC3=O",
"CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=NN3)O",
"CC(=O)NC(=O)C(=N)C1=CC=CC=C1OC2=NC=NC=N2",
"C1=CC2=NC=CN2C=C1C(=O)NCC3=CNC(=O)NC3=O",
"CC1=C(C(=CN1)NC(=O)C2=C3C=NC=CN3N=C2)C(=O)O",
"C1=CC=C2C(=C1)C(=NN2)NC(=O)CN3C=... | [
0.09217910468578339,
0.09213785827159882,
0.09148789942264557,
0.08889569342136383,
0.08788352459669113,
0.08379396796226501,
0.0831487625837326,
0.08257128298282623,
0.08227676153182983,
0.08168987184762955,
0.08120479434728622,
0.08119961619377136,
0.08091098815202713,
0.0800147950649261... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,784 | test | O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 | [M-H]- | null | null | 284.07891 | 20 | null | null | 6 | 1,221 | 0.078328 | C1=CC=C2C(=C1)NC(=N2)CNC(=O)C3=CNC(=O)NC3=O | 0.084944 | [
"C1=CC=C2C(=C1)NC(=N2)CNC(=O)C3=CNC(=O)NC3=O",
"C1=CC(=NC(=C1)NC(=O)C2=CNC(=O)NC2=O)C#CCN",
"CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=NN3)O",
"C1=CC2=NC=CN2C=C1C(=O)NCC3=CNC(=O)NC3=O",
"CC(=O)NC(=O)C(=N)C1=CC=CC=C1OC2=NC=NC=N2",
"O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1",
"CC1=C(C(=CN1)NC(=O)C2=C3C=NC=CN3N=C2)C(=O)... | [
0.0849439799785614,
0.08352134376764297,
0.08344446122646332,
0.08062507957220078,
0.08024177700281143,
0.07832753658294678,
0.07749435305595398,
0.07580123841762543,
0.07497169077396393,
0.07485558837652206,
0.0747532993555069,
0.07464684545993805,
0.07440444082021713,
0.07435972988605499... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,785 | test | O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 | [M+H]+ | null | null | 286.09346 | 20 | null | null | 103 | 1,221 | 0.076706 | C1=CNC(=C1)C(=O)NNC(=O)C2=NNC(=C2)C3=CC=CO3 | 0.103372 | [
"C1=CNC(=C1)C(=O)NNC(=O)C2=NNC(=C2)C3=CC=CO3",
"C1C2=C(CN1C(=O)NC3=NN=C(C=C3)C(=O)O)C=NC=C2",
"C1=CC=C2C(=C1)C(=CO2)C(=O)NC3=C(C=NN3)C(=NO)N",
"C1=CC=C2C(=C1)C(=NNC2=O)C(=O)NCCC3=NC=NO3",
"CN1C=NN=C1CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O",
"CN1C(=NC=N1)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O",
"C1=CC2=NC(=CN2C=C1)C(=O... | [
0.10337246209383011,
0.10305426269769669,
0.09297208487987518,
0.09198219329118729,
0.09101990610361099,
0.09095299243927002,
0.09067986905574799,
0.09038887917995453,
0.0897255390882492,
0.08873437345027924,
0.08758121728897095,
0.0870487317442894,
0.08687351644039154,
0.0865829735994339,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,786 | test | O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 | [M+H]+ | null | null | 286.09346 | 20 | null | null | 279 | 1,221 | 0.057882 | C1=CNC(=C1)C(=O)NNC(=O)C2=NNC(=C2)C3=CC=CO3 | 0.097556 | [
"C1=CNC(=C1)C(=O)NNC(=O)C2=NNC(=C2)C3=CC=CO3",
"C1C2=C(CN1C(=O)NC3=NN=C(C=C3)C(=O)O)C=NC=C2",
"C1=CC=C2C(=C1)C(=CO2)C(=O)NC3=C(C=NN3)C(=NO)N",
"C1=CC=C2C(=C1)C(=NNC2=O)C(=O)NCCC3=NC=NO3",
"C1=CC2=NC(=CN2C=C1)C(=O)NC3=CN(N=C3)CC(=O)O",
"C1C(=O)NC2=C(O1)C=C(C(=C2)NC(=O)C3=CN=NC=C3)N",
"CN1C(=NC=N1)CN2C(=O... | [
0.09755612909793854,
0.09521684050559998,
0.08474340289831161,
0.08255640417337418,
0.08174096047878265,
0.07986635714769363,
0.07983577996492386,
0.07924196124076843,
0.07881924510002136,
0.07858195900917053,
0.0785125270485878,
0.07804375886917114,
0.07784048467874527,
0.0776038840413093... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,787 | test | O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 | [M+H]+ | null | null | 286.09346 | 60 | null | null | 428 | 1,221 | 0.042389 | C1=CNC(=C1)C(=O)NNC(=O)C2=NNC(=C2)C3=CC=CO3 | 0.089369 | [
"C1=CNC(=C1)C(=O)NNC(=O)C2=NNC(=C2)C3=CC=CO3",
"C1C2=C(CN1C(=O)NC3=NN=C(C=C3)C(=O)O)C=NC=C2",
"C1=CC=C2C(=C1)C(=CO2)C(=O)NC3=C(C=NN3)C(=NO)N",
"C1=COC(=C1)C(=O)NCC(=O)NC2=CC3=NNN=C3C=C2",
"CC1=CC(=NO1)C(=O)NNC(=O)C2=NNC3=CC=CC=C32",
"C1=CC=C2C(=C1)C(=NNC2=O)C(=O)NCCC3=NC=NO3",
"C1C(=O)NC2=C(O1)C=C(C(=C2... | [
0.08936869353055954,
0.08582477271556854,
0.07646643370389938,
0.07185077667236328,
0.07041653990745544,
0.0698200985789299,
0.06967278569936752,
0.0696222186088562,
0.06911733746528625,
0.06911386549472809,
0.06905263662338257,
0.06842401623725891,
0.06777163594961166,
0.06776603311300278... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,788 | test | O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 | [M+H]+ | null | null | 286.09346 | 15 | null | null | 150 | 1,221 | 0.071501 | C1=CNC(=C1)C(=O)NNC(=O)C2=NNC(=C2)C3=CC=CO3 | 0.100733 | [
"C1=CNC(=C1)C(=O)NNC(=O)C2=NNC(=C2)C3=CC=CO3",
"C1C2=C(CN1C(=O)NC3=NN=C(C=C3)C(=O)O)C=NC=C2",
"C1=CC=C2C(=C1)C(=NNC2=O)C(=O)NCCC3=NC=NO3",
"C1=CC2=NC(=CN2C=C1)C(=O)NC3=CN(N=C3)CC(=O)O",
"C1=CC2=NC(=CN2C=C1)CC(=O)NC3=NNC(=C3)C(=O)O",
"CN1C(=NC=N1)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O",
"C1=CC=C2C(=C1)C(=CO2)C(... | [
0.10073299705982208,
0.09919443726539612,
0.09188152104616165,
0.09094183892011642,
0.090131014585495,
0.08945624530315399,
0.08822689950466156,
0.08742627501487732,
0.08740430325269699,
0.08659613132476807,
0.08656168729066849,
0.08619523793458939,
0.08614002168178558,
0.08542072027921677... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,789 | test | O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 | [M+H]+ | null | null | 286.09346 | 20 | null | null | 175 | 1,221 | 0.071302 | C1=CNC(=C1)C(=O)NNC(=O)C2=NNC(=C2)C3=CC=CO3 | 0.102493 | [
"C1=CNC(=C1)C(=O)NNC(=O)C2=NNC(=C2)C3=CC=CO3",
"C1C2=C(CN1C(=O)NC3=NN=C(C=C3)C(=O)O)C=NC=C2",
"C1=CC=C2C(=C1)C(=NNC2=O)C(=O)NCCC3=NC=NO3",
"C1=CC2=NC(=CN2C=C1)C(=O)NC3=CN(N=C3)CC(=O)O",
"C1=CC2=NC(=CN2C=C1)CC(=O)NC3=NNC(=C3)C(=O)O",
"CN1C(=NC=N1)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O",
"C1=CC=C2C(=C1)C(=CO2)C(... | [
0.1024930328130722,
0.10152412205934525,
0.09285363554954529,
0.09257593750953674,
0.0914902314543724,
0.09058010578155518,
0.09003793448209763,
0.08892377465963364,
0.0884680300951004,
0.08804454654455185,
0.08791705965995789,
0.08787910640239716,
0.08712297677993774,
0.08689425140619278,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,790 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 1 | 2,553 | 0.122077 | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | 0.122077 | [
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CC1=CC2=C(C=C1)NC(=O)C(=C2C(=O)O)C(=O)C",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)NC(=O)CO)O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC2C3=C(C=CC=C3C... | [
0.12207730114459991,
0.12127610296010971,
0.11795466393232346,
0.11371472477912903,
0.11302793025970459,
0.11272092163562775,
0.1125093549489975,
0.1119050532579422,
0.11153566092252731,
0.11137202382087708,
0.11048588156700134,
0.11044369637966156,
0.10864271223545074,
0.1081598699092865,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,791 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 1 | 2,553 | 0.103929 | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | 0.103929 | [
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"COC(=O)C1=C2C(=O)C=CC(=C2C(=C)NC1=C)O",
"CN1C(=O)CC2=C1C=CC(=C2)C(=O)C=CC(=O)O",
"C1=CC=C(C=C1)C(=O)NC2=CC(=O)C3C(C2O)O3",
"C1C(CN1C(=O)C2=CC(... | [
0.10392895340919495,
0.09473104774951935,
0.09321019798517227,
0.08888790756464005,
0.08805383741855621,
0.0865534096956253,
0.08637146651744843,
0.08509352058172226,
0.08443766832351685,
0.0839184820652008,
0.08280190825462341,
0.08086681365966797,
0.08086517453193665,
0.08067946135997772... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,792 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M-H]- | null | null | 244.06153 | 60 | null | null | 3 | 2,553 | 0.075354 | CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O | 0.082612 | [
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"COC(=O)C1=C2C(=O)C=CC(=C2C(=C)NC1=C)O",
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CN1C(=O)CC2=C1C=CC(=C2)C(=O)C=CC(=O)O",
"CCOC(=O)C1(CC2=C(C=CC=C2C1=O)C#N)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CC(=O)C1=C(C=C2C(=C1)C... | [
0.08261248469352722,
0.07969050109386444,
0.07535403966903687,
0.07454799115657806,
0.06630172580480576,
0.06605908274650574,
0.06555292010307312,
0.06543760746717453,
0.06520873308181763,
0.06491634994745255,
0.06441247463226318,
0.0638992190361023,
0.062281426042318344,
0.062031511217355... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,793 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M-H]- | null | null | 244.06153 | 30 | null | null | 1 | 2,553 | 0.126973 | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | 0.126973 | [
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"COC(=O)C1=C2C(=O)C=CC(=C2C(=C)NC1=C)O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CN1C(=O)CC2=C1C=CC(=C2)C(=O)C=CC(=O)O",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)NC(=O)CO)O",
"C1=CC=C(C=C1)C(=O)N... | [
0.1269727200269699,
0.11208221316337585,
0.11126574873924255,
0.11014431715011597,
0.10960796475410461,
0.10713157057762146,
0.10627465695142746,
0.10605563223361969,
0.10520942509174347,
0.10517558455467224,
0.1042068749666214,
0.10359514504671097,
0.10326384007930756,
0.10286599397659302... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,794 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 1 | 2,553 | 0.14103 | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | 0.14103 | [
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC1CN2C=C(C(=O)C3=C2C(=CC=C3)O1)C(=O)O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"CC1=CC=CC=C1N2C(=O... | [
0.1410304307937622,
0.11814018338918686,
0.1165246069431305,
0.1155005544424057,
0.11513311415910721,
0.11483138054609299,
0.11454711109399796,
0.11361891031265259,
0.11260826140642166,
0.11192074418067932,
0.11063556373119354,
0.11022926867008209,
0.10988311469554901,
0.10956290364265442,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,795 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 5 | 2,553 | 0.096891 | CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O | 0.107729 | [
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"CN1C(=O)CC2=C1C=CC(=C2)C(=O)C=CC(=O)O",
"Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC1=CC2=C(C=C1)NC(=O)C(=C2C(=O)O)C(=O)C",
"C1=CC=C2C=C(C(=CC2... | [
0.10772901773452759,
0.10147351771593094,
0.10119275748729706,
0.09701794385910034,
0.09689110517501831,
0.09687148034572601,
0.09633129090070724,
0.09606464207172394,
0.09520281106233597,
0.09445352107286453,
0.09417828917503357,
0.09308116137981415,
0.09267386794090271,
0.092596523463726... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,796 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 10 | 2,553 | 0.094069 | CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O | 0.105285 | [
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CC1=CC2=C(C=C1)NC(=O)C(=C2C(=O)O)C(=O)C",
"C1=CC=C(C=C... | [
0.1052846908569336,
0.09985185414552689,
0.09932470321655273,
0.09751369059085846,
0.09557297825813293,
0.0947817862033844,
0.09470134973526001,
0.09420950710773468,
0.09407757222652435,
0.0940694510936737,
0.09401395916938782,
0.09351985156536102,
0.09293996542692184,
0.09284226596355438,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,797 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M-H]- | null | null | 244.06153 | 60 | null | null | 18 | 2,553 | 0.057053 | CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O | 0.079747 | [
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"COC(=O)C1=C2C(=O)C=CC(=C2C(=C)NC1=C)O",
"CC(=O)C1=CC2=C(C=C1C=O)C(=O)CN(C2=O)C",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)NC(=O)CO)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"COC(=O)CNC1=CC(=O)C2=CC=CC=C2C1=O",
"CC(=O)C1=C(C=C2C(=... | [
0.07974746823310852,
0.07808174192905426,
0.0708969309926033,
0.0668562576174736,
0.0644056648015976,
0.06276510655879974,
0.062146663665771484,
0.06195463985204697,
0.06085584685206413,
0.0606389120221138,
0.05962931364774704,
0.05959154665470123,
0.05898765102028847,
0.058404482901096344... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,798 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M-H]- | null | null | 244.06153 | 30 | null | null | 11 | 2,553 | 0.109946 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.118999 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1C2C(O2)C(=O)C=C1NC(=O)C3=CC=CC=C3O",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC1(C(=O)CO)N2C(=... | [
0.11899860203266144,
0.1158357635140419,
0.1153448075056076,
0.1132889837026596,
0.11318891495466232,
0.11211593449115753,
0.11137628555297852,
0.11073452234268188,
0.11060597002506256,
0.11035238206386566,
0.10994582623243332,
0.10952287912368774,
0.10769148170948029,
0.10709627717733383,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,799 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 1 | 2,553 | 0.120145 | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | 0.120145 | [
"Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)N(C)C1C(=O)C2=... | [
0.12014482915401459,
0.11361826956272125,
0.10827437043190002,
0.10820311307907104,
0.10790226608514786,
0.10701553523540497,
0.10645516961812973,
0.10525496304035187,
0.10371115803718567,
0.10285713523626328,
0.10271318256855011,
0.10258257389068604,
0.10254941135644913,
0.102352268993854... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,800 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M-H]- | null | null | 244.06153 | 60 | null | null | 18 | 2,553 | 0.05708 | CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O | 0.079756 | [
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"COC(=O)C1=C2C(=O)C=CC(=C2C(=C)NC1=C)O",
"CC(=O)C1=CC2=C(C=C1C=O)C(=O)CN(C2=O)C",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)NC(=O)CO)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"COC(=O)CNC1=CC(=O)C2=CC=CC=C2C1=O",
"CC(=O)C1=C(C=C2C(=... | [
0.07975554466247559,
0.0780930295586586,
0.07091926038265228,
0.06685508787631989,
0.0644182562828064,
0.062778040766716,
0.062165915966033936,
0.06195743381977081,
0.06085880473256111,
0.060656461864709854,
0.05963142588734627,
0.059596948325634,
0.05898740142583847,
0.05841826647520065,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,801 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M-H]- | null | null | 244.06153 | 30 | null | null | 10 | 2,553 | 0.11007 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.118806 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"C1C2C(O2)C(=O)C=C1NC(=O)C3=CC=CC=C3O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC1(C(=O)CO)N2C(=... | [
0.11880626529455185,
0.11568811535835266,
0.11515291035175323,
0.11301201581954956,
0.11297772824764252,
0.1120016947388649,
0.111325703561306,
0.11059330403804779,
0.11035089939832687,
0.11007043719291687,
0.10985419154167175,
0.10915439575910568,
0.10732999444007874,
0.10681824386119843,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,802 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 1 | 2,553 | 0.119182 | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | 0.119182 | [
"Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)N(C)C1C(=O)C2=... | [
0.11918225139379501,
0.11230481415987015,
0.10662028193473816,
0.1064995676279068,
0.10644523799419403,
0.10556916147470474,
0.10527384281158447,
0.1040903776884079,
0.10199220478534698,
0.10147728770971298,
0.10142168402671814,
0.10128065943717957,
0.10106641799211502,
0.10063281655311584... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,803 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M-H]- | null | null | 244.06153 | 20 | null | null | 113 | 2,553 | 0.138353 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.161048 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"COC1=C2C(=C3C(=C1)C(=CN3)C=O)C(=O)CCO2",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"CC1CN2C=C(C(=O)C3=C2C(=CC=C3)O1)C(=O)O",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"CN1C=C(C(=O)C2=C1C=C3C(=C2)CCO3)C(=O)O",
"CN1C=C2CC... | [
0.16104787588119507,
0.1602962613105774,
0.15956243872642517,
0.15941491723060608,
0.15704479813575745,
0.15599310398101807,
0.155486062169075,
0.15347711741924286,
0.15335161983966827,
0.15327206254005432,
0.1532335877418518,
0.15290892124176025,
0.15196706354618073,
0.15195883810520172,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,804 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M-H]- | null | null | 244.06153 | 20 | null | null | 415 | 2,553 | 0.110013 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.156372 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"COC1=C2C(=C3C(=C1)C(=CN3)C=O)C(=O)CCO2",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC1N2CC3=... | [
0.15637187659740448,
0.14724889397621155,
0.14638622105121613,
0.14598330855369568,
0.14513656497001648,
0.14502835273742676,
0.14502544701099396,
0.1448807418346405,
0.14472532272338867,
0.14464226365089417,
0.14353208243846893,
0.14288613200187683,
0.142858624458313,
0.14172697067260742,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,805 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M-H]- | null | null | 244.06153 | 60 | null | null | 32 | 2,553 | 0.134712 | C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O | 0.146629 | [
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"C1CC(=O)OC1CN2C(=O)C3... | [
0.14662936329841614,
0.14430633187294006,
0.14417371153831482,
0.14409780502319336,
0.1425919532775879,
0.14180484414100647,
0.14141996204853058,
0.14072680473327637,
0.1406935453414917,
0.14069019258022308,
0.14059308171272278,
0.14023542404174805,
0.140085831284523,
0.13945583999156952,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,806 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M-H]- | null | null | 244.06153 | 15 | null | null | 306 | 2,553 | 0.107471 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.148165 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"CC1CN2C=C(C(=O)C3=C2C(=CC=C3)O1)C(=O)O",
"C1CC1(C2=C3... | [
0.14816468954086304,
0.14332914352416992,
0.14078736305236816,
0.14014136791229248,
0.13947592675685883,
0.13911877572536469,
0.13841098546981812,
0.13793668150901794,
0.13652965426445007,
0.13635918498039246,
0.13630737364292145,
0.13587002456188202,
0.13486361503601074,
0.134664088487625... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,807 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M-H]- | null | null | 244.06153 | 20 | null | null | 303 | 2,553 | 0.105606 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.140303 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1=CC=C(C=C1)C... | [
0.14030276238918304,
0.13942794501781464,
0.1350858211517334,
0.13417188823223114,
0.13347578048706055,
0.13212433457374573,
0.13090544939041138,
0.1301397830247879,
0.1300714612007141,
0.12978915870189667,
0.12962189316749573,
0.12944453954696655,
0.12939810752868652,
0.12916837632656097,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,808 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 528 | 2,553 | 0.10401 | CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C | 0.136685 | [
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CN1C(=O)CC2=C1C=CC(=C2)C(=O)C=CC(=O)O",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"COC(=O)C1=C2C(=O)C=CC(=C2C(=C)NC1=C)O",
"CC1=CC2=C(C=C1)NC(=O)C(=C2C(=O)O)C(=O)C",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC1=C2C(=CC=C1)C(=O)C(=O)N2CC=CC(=O)O",
"C1C(CN1C(=O)... | [
0.13668465614318848,
0.1361512541770935,
0.1357043981552124,
0.13502156734466553,
0.13392113149166107,
0.13325285911560059,
0.13291189074516296,
0.13199011981487274,
0.13151970505714417,
0.13137900829315186,
0.13085943460464478,
0.13073882460594177,
0.13032375276088715,
0.12979692220687866... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,809 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 2 | 2,553 | 0.137526 | CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N | 0.139086 | [
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1",
"C1COC2=C(C=C(C=C2)C=C(C#N)C(=O)O)OC1",
"COC(=O)N1C(=O)CC(=CC2=CC=CC=C2)C1=O",
"C=CCN1C(=O)C(OC1=O)C(=O)C2=CC=CC=C2",
"C=CCOC1=C2C=CC=CN2C(=O)C(=C1)C(=O)O",
"COC(=O)CC1=C(C(=NO1)C2=CC=CC=C2)C=O",
"CC1=C(C(=O)N(C(=O)O1)C2=CC=CC=C... | [
0.13908641040325165,
0.1375260353088379,
0.13571135699748993,
0.13472597301006317,
0.13451816141605377,
0.13429757952690125,
0.13415271043777466,
0.13403919339179993,
0.1329784393310547,
0.13296353816986084,
0.13160845637321472,
0.13152256608009338,
0.1311051994562149,
0.13085560500621796,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,810 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M-H]- | null | null | 244.06153 | 60 | null | null | 1 | 2,553 | 0.143992 | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | 0.143992 | [
"O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"COC(=O)N1C(=O)CC(=CC2=CC=CC=C2)C1=O",
"COC(=O)CC1=C(C(=NO1)C2=CC=CC=C2)C=O",
"COC(=O)C1=C(C(=CC2=CC=CC=C2)NC1=O)O",
"C=CCN1C(=O)C(OC1=O)C(=O)C2=CC=CC=C2",
"CCOCOC1=C(C(=O)OC2=CC=CC=C21)C#N",
"C1COC2=C(C=C(C=C2)C=C(C#N)C(=O)O)OC... | [
0.14399218559265137,
0.13848167657852173,
0.13175271451473236,
0.13019129633903503,
0.12825603783130646,
0.1276734173297882,
0.12700384855270386,
0.12659871578216553,
0.12602964043617249,
0.12584787607192993,
0.12578363716602325,
0.12575586140155792,
0.12492000311613083,
0.1247699260711669... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,811 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M-H]- | null | null | 244.06153 | 30 | null | null | 1 | 2,553 | 0.148715 | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | 0.148715 | [
"O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"COC(=O)N1C(=O)CC(=CC2=CC=CC=C2)C1=O",
"COC(=O)CC1=C(C(=NO1)C2=CC=CC=C2)C=O",
"CC(=O)OC=C1C(=O)OC(=N1)CC2=CC=CC=C2",
"COC(=O)C1=C(C(=CC2=CC=CC=C2)NC1=O)O",
"C1COC2=C(O1)C=CC(=C2)C=CC(=O)OCC#N",
"CCOCOC1=C(C(=O)OC2=CC=CC=C21)C#N"... | [
0.14871495962142944,
0.14597386121749878,
0.1397782862186432,
0.13976258039474487,
0.13758499920368195,
0.13607865571975708,
0.13586464524269104,
0.13584794104099274,
0.13584183156490326,
0.13518425822257996,
0.13407866656780243,
0.13358262181282043,
0.1333574801683426,
0.13301025331020355... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,812 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 1 | 2,553 | 0.136404 | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | 0.136404 | [
"O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"COC(=O)N1C(=O)CC(=CC2=CC=CC=C2)C1=O",
"C=CCN1C(=O)C(OC1=O)C(=O)C2=CC=CC=C2",
"C=CCOC1=C2C=CC=CN2C(=O)C(=C1)C(=O)O",
"CC1=C(C(=O)N(C(=O)O1)C2=CC=CC=C2)C(=O)C",
"C1COC2=C(C=C(C=C2)C=C(C#N)C(=O)O)OC1",
"COC(=O)CC1=C(C(=NO1)C2=CC=C... | [
0.13640406727790833,
0.1336580216884613,
0.1304490715265274,
0.13017503917217255,
0.1299368143081665,
0.12977784872055054,
0.1291768103837967,
0.12763509154319763,
0.12661761045455933,
0.12650832533836365,
0.1264585554599762,
0.12623678147792816,
0.12611620128154755,
0.1256025731563568,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,813 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M-H]- | null | null | 244.06153 | 60 | null | null | 1 | 2,553 | 0.145336 | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | 0.145336 | [
"O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"COC(=O)N1C(=O)CC(=CC2=CC=CC=C2)C1=O",
"COC(=O)CC1=C(C(=NO1)C2=CC=CC=C2)C=O",
"C=CCN1C(=O)C(OC1=O)C(=O)C2=CC=CC=C2",
"COC(=O)C1=C(C(=CC2=CC=CC=C2)NC1=O)O",
"CC1=C(C(=O)N(C(=O)O1)C2=CC=CC=C2)C(=O)C",
"C=CCNC(=O)C1=C(C2=CC=CC=C2OC... | [
0.1453360766172409,
0.13863283395767212,
0.1323225200176239,
0.13007040321826935,
0.128417506814003,
0.1283183991909027,
0.1270982027053833,
0.12651130557060242,
0.12635213136672974,
0.12627655267715454,
0.12617529928684235,
0.1258624941110611,
0.125535786151886,
0.1252109259366989,
0.12... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,814 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M-H]- | null | null | 244.06153 | 30 | null | null | 1 | 2,553 | 0.150363 | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | 0.150363 | [
"O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"COC(=O)N1C(=O)CC(=CC2=CC=CC=C2)C1=O",
"COC(=O)CC1=C(C(=NO1)C2=CC=CC=C2)C=O",
"CC(=O)OC=C1C(=O)OC(=N1)CC2=CC=CC=C2",
"C1COC2=C(O1)C=CC(=C2)C=CC(=O)OCC#N",
"COC(=O)C1=C(C(=CC2=CC=CC=C2)NC1=O)O",
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O... | [
0.15036334097385406,
0.14687219262123108,
0.1409916877746582,
0.14043071866035461,
0.13810262084007263,
0.13714250922203064,
0.13684915006160736,
0.13643619418144226,
0.13585740327835083,
0.13569001853466034,
0.13491371273994446,
0.13468264043331146,
0.1342158019542694,
0.13364318013191223... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,815 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 1 | 2,553 | 0.137563 | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | 0.137563 | [
"O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"COC(=O)N1C(=O)CC(=CC2=CC=CC=C2)C1=O",
"C=CCOC1=C2C=CC=CN2C(=O)C(=C1)C(=O)O",
"C=CCN1C(=O)C(OC1=O)C(=O)C2=CC=CC=C2",
"CC1=C(C(=O)N(C(=O)O1)C2=CC=CC=C2)C(=O)C",
"C1COC2=C(C=C(C=C2)C=C(C#N)C(=O)O)OC1",
"COC(=O)CC1=C(C(=NO1)C2=CC=C... | [
0.13756334781646729,
0.13411834836006165,
0.13124677538871765,
0.13112998008728027,
0.1310914009809494,
0.13099968433380127,
0.1294155716896057,
0.12792880833148956,
0.1277059018611908,
0.12749192118644714,
0.12710341811180115,
0.1270957589149475,
0.1268540471792221,
0.1265150010585785,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,816 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 834 | 2,553 | 0.107319 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.159063 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"CC1CN2C=C(C(=O)C3=C2C(=CC=C3)O1)C(=O)O",
"C1CC1(C2=C3C(=C(C=C2)C=O)OCCO3)N=C=O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"COC1=C2C(=C3C(=C1)C(=CN3)C=O)C(=O)CCO2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"COC1=C2C3=C(C... | [
0.15906263887882233,
0.1545412838459015,
0.15395531058311462,
0.1535814106464386,
0.15296223759651184,
0.15248599648475647,
0.1523609757423401,
0.15147845447063446,
0.1504984050989151,
0.14953851699829102,
0.1493878960609436,
0.14930568635463715,
0.14925655722618103,
0.14913351833820343,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,817 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 380 | 2,553 | 0.097814 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.138814 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"CC1CN2C=C(C(=O)C3=C2C(=CC=C3)O1)C(=O)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1CC1(C2=C3C(=... | [
0.13881376385688782,
0.13499759137630463,
0.13383793830871582,
0.1335732340812683,
0.13327154517173767,
0.13298586010932922,
0.13245294988155365,
0.12984788417816162,
0.12979578971862793,
0.1277623176574707,
0.12717869877815247,
0.12713897228240967,
0.1270083636045456,
0.12682074308395386,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,818 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M-H]- | null | null | 244.06153 | 60 | null | null | 28 | 2,553 | 0.12188 | CN1C(=O)CC2=C1C=CC(=C2)C(=O)C=CC(=O)O | 0.132133 | [
"CN1C(=O)CC2=C1C=CC(=C2)C(=O)C=CC(=O)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CC1=CC2=C(C=C1)NC(=O)C(=C2C(=O)O)C(=O)C",
"CC1=C2C(=CC=C1)C(=O)C(=O)N2CC=CC(=O)O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CNC(=O)C2=C1C=CC(=C2)C(=O)C=CC(=O)O",
"C1COC2=C(C=C(C=C2)C=C(C#N)C(=O)O)OC1",
"CC(=O)N(C)C1C(... | [
0.1321330964565277,
0.13167917728424072,
0.1288837492465973,
0.12813623249530792,
0.1280931532382965,
0.1278197020292282,
0.12677879631519318,
0.12663903832435608,
0.12660422921180725,
0.12642225623130798,
0.12625408172607422,
0.1259850263595581,
0.12574665248394012,
0.12472417205572128,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,819 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M-H]- | null | null | 244.06153 | 30 | null | null | 320 | 2,553 | 0.111141 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.144417 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CC1CN2C=C(C(=O)C3=C2C(=CC=C3)O1)C(=O)O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CC1=CC=C(C=C1)... | [
0.1444173902273178,
0.14371106028556824,
0.14200133085250854,
0.1411498785018921,
0.14101849496364594,
0.1409614533185959,
0.13901200890541077,
0.13753283023834229,
0.13707423210144043,
0.13629311323165894,
0.13567350804805756,
0.13491155207157135,
0.13457198441028595,
0.1344858556985855,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,820 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 186 | 2,553 | 0.090169 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.121297 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"CC1CN2C=C(C(=O)C3=C2C(=CC=C3)O1)C(=O)O",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"CC(=O)C1=C2C=... | [
0.1212967112660408,
0.11872543394565582,
0.1180458813905716,
0.11695685982704163,
0.11618797481060028,
0.11465203016996384,
0.11450248956680298,
0.11377668380737305,
0.1123742163181305,
0.112372487783432,
0.11198896169662476,
0.11147786676883698,
0.11021928489208221,
0.10978195071220398,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,821 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M-H]- | null | null | 244.06153 | 60 | null | null | 28 | 2,553 | 0.121884 | CN1C(=O)CC2=C1C=CC(=C2)C(=O)C=CC(=O)O | 0.13214 | [
"CN1C(=O)CC2=C1C=CC(=C2)C(=O)C=CC(=O)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CC1=CC2=C(C=C1)NC(=O)C(=C2C(=O)O)C(=O)C",
"CC1=C2C(=CC=C1)C(=O)C(=O)N2CC=CC(=O)O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CNC(=O)C2=C1C=CC(=C2)C(=O)C=CC(=O)O",
"C1COC2=C(C=C(C=C2)C=C(C#N)C(=O)O)OC1",
"CC(=O)N(C)C1C(... | [
0.13213971257209778,
0.13168595731258392,
0.12889041006565094,
0.12814222276210785,
0.12810218334197998,
0.12782685458660126,
0.12678538262844086,
0.12664081156253815,
0.12660500407218933,
0.1264217495918274,
0.12626084685325623,
0.12598735094070435,
0.12575459480285645,
0.1247283816337585... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,822 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M-H]- | null | null | 244.06153 | 30 | null | null | 305 | 2,553 | 0.110698 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.14334 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CC1CN2C=C(C(=O)C3=C2C(=CC=C3)O1)C(=O)O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CC1=CC=C(C=C1)... | [
0.14333993196487427,
0.14295193552970886,
0.14100982248783112,
0.14011584222316742,
0.14004892110824585,
0.13993966579437256,
0.13811825215816498,
0.13647280633449554,
0.1359030306339264,
0.13511893153190613,
0.13499519228935242,
0.13388845324516296,
0.13360458612442017,
0.1333838254213333... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,823 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M-H]- | null | null | 244.06153 | 20 | null | null | 185 | 2,553 | 0.089684 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.12089 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"CC1CN2C=C(C(=O)C3=C2C(=CC=C3)O1)C(=O)O",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"CC(=O)C1=C2C=... | [
0.12089034914970398,
0.11821270734071732,
0.11754681169986725,
0.1164029985666275,
0.11571455746889114,
0.11424554884433746,
0.11409957706928253,
0.11331188678741455,
0.11221948266029358,
0.11194563657045364,
0.11167602241039276,
0.11096161603927612,
0.10988633334636688,
0.1093807667493820... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,824 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H-H2O]+ | null | null | 228.06552 | 20 | null | null | 943 | 2,553 | 0.102496 | C1CC2=C(C(=O)NC3=C2C=CC(=C3)C(=O)O)OC1 | 0.137049 | [
"C1CC2=C(C(=O)NC3=C2C=CC(=C3)C(=O)O)OC1",
"C1C(=CN(C=C1C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1C(=C(C(=CN1)C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O",
"C1C(C2=C(CO1)C(=O)NC(=O)O2)C3=CC=CC=C3",
"C1CC2=C(C1)C(=C(C=C2)C3=CC(=NO3)C(=O)O)O",
"C1COC2=C(O1)C=CC(=C2)NC(=O)C3=COC=C3",
"C1COC2=C(O... | [
0.13704898953437805,
0.13685402274131775,
0.13515304028987885,
0.13483703136444092,
0.13412421941757202,
0.1333402693271637,
0.13326190412044525,
0.13267317414283752,
0.13249114155769348,
0.1324176788330078,
0.13241538405418396,
0.1312759965658188,
0.1309749186038971,
0.13086959719657898,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,825 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H-H2O]+ | null | null | 228.06552 | 20 | null | null | 835 | 2,553 | 0.104752 | C1C(=CN(C=C1C(=O)O)C2=CC=CC=C2)C(=O)O | 0.13622 | [
"C1C(=CN(C=C1C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1C(=C(C(=CN1)C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1CC2=C(C(=O)NC3=C2C=CC(=C3)C(=O)O)OC1",
"C1C(C2=C(CO1)C(=O)NC(=O)O2)C3=CC=CC=C3",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O",
"C1CC(C1)(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(C1C(=O)O... | [
0.1362197995185852,
0.13509133458137512,
0.13457633554935455,
0.13377490639686584,
0.13331639766693115,
0.1328258216381073,
0.13073056936264038,
0.13072484731674194,
0.13042227923870087,
0.13025018572807312,
0.13009460270404816,
0.13004784286022186,
0.12991026043891907,
0.12980109453201294... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,826 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H-H2O]+ | null | null | 228.06552 | 60 | null | null | 93 | 2,553 | 0.117552 | C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O | 0.136442 | [
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O",
"CCOCOC1=C(C(=O)OC2=CC=CC=C21)C#N",
"C1C(=C(C(=CN1)C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1C(=CN(C=C1C(=O)O)C2=CC=CC=C2)C(=O)O",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"C1=CC(=CC=C1CNC(=O)C2=COC=C2)C(=O)O",
"C1=CC(=CC(=C1)C(=O)O)CNC(=O)C2=COC=C2",
"C1C=CC=CN1C2=CC(=C(C=C2)... | [
0.13644248247146606,
0.13408374786376953,
0.13165177404880524,
0.13122108578681946,
0.12814533710479736,
0.12742573022842407,
0.1269180327653885,
0.12671056389808655,
0.12648774683475494,
0.12646639347076416,
0.12635543942451477,
0.12596184015274048,
0.12583525478839874,
0.1256821751594543... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,827 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H-H2O]+ | null | null | 228.06552 | 30 | null | null | 814 | 2,553 | 0.090467 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.127213 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C2C(O2)C(=O)C=C1NC(=O)C3=CC=CC=C3O",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(C2=C(CO1)C(=O)NC(=O)O2)C3=CC=CC=C3",
"C1CC(C1)(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC2=C(C(=O)NC3=... | [
0.12721268832683563,
0.125178262591362,
0.12512868642807007,
0.1250196248292923,
0.124927818775177,
0.12276902794837952,
0.12235208600759506,
0.1221102774143219,
0.12116797268390656,
0.12080861628055573,
0.11989341676235199,
0.1194441020488739,
0.11846032738685608,
0.11837979406118393,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,828 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H-H2O]+ | null | null | 228.06552 | 20 | null | null | 324 | 2,553 | 0.105807 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.141203 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CC1C2=CC=CC=C2C(=O)C3N1C(=O)OC(=O)C3",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(C2=C(CO1)C(=O)NC(=O)O2)C3=CC=CC=C3",
"C1C(CC1N2C(=O)C3=... | [
0.141202911734581,
0.13371436297893524,
0.13275010883808136,
0.1321239024400711,
0.13209623098373413,
0.1320534646511078,
0.1296311318874359,
0.12946167588233948,
0.1279611885547638,
0.12769295275211334,
0.12763547897338867,
0.12757457792758942,
0.12722279131412506,
0.12709683179855347,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,829 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 1,659 | 2,553 | 0.107859 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.159457 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC2=C(C(=O)NC3=C2C=CC(=C3)C(=O)O)OC1",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1C(C2=C(CO1)C(=O)NC(=O)O2)C3=CC=CC=C3",
"C1C2C(O2)C(=O)C=C1NC(=O)C3=CC=CC=C3O",
"C1COC2=C(O1)C=C3C... | [
0.15945744514465332,
0.15900182723999023,
0.15604324638843536,
0.15600043535232544,
0.15569567680358887,
0.1556735783815384,
0.15500345826148987,
0.15471553802490234,
0.15339797735214233,
0.15334883332252502,
0.1529408097267151,
0.15221330523490906,
0.15185759961605072,
0.15162581205368042... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,830 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 156 | 2,553 | 0.116811 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.140915 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1C(C2=C(CO1)C(=O)NC(=O)O2)C3=CC=CC=C3",
"C1CC(C1)(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(=C(C(=CN1)C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1C(=CN(C=C1C(... | [
0.14091530442237854,
0.13989415764808655,
0.13875815272331238,
0.13840554654598236,
0.13772185146808624,
0.13602584600448608,
0.13509458303451538,
0.13482990860939026,
0.13462212681770325,
0.13442739844322205,
0.13437870144844055,
0.13405174016952515,
0.13364189863204956,
0.133584305644035... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,831 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H]+ | null | null | 246.07608 | 60 | null | null | 213 | 2,553 | 0.12574 | C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O | 0.149659 | [
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O",
"C1C(=C(C(=CN1)C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1C(=CN(C=C1C(=O)O)C2=CC=CC=C2)C(=O)O",
"CCOCOC1=C(C(=O)OC2=CC=CC=C21)C#N",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"C1C=CC=CN1C2=CC(=C(C=C2)C(=O)O)C(=O)O",
"COC1=CC(=NC=C1OC2=CC=CC=C2)C(=O)O",
"C1=CC(=CC=C1CNC(=O)C2=COC=... | [
0.1496589332818985,
0.14551064372062683,
0.14471103250980377,
0.1425807774066925,
0.14098480343818665,
0.14032022655010223,
0.1397629827260971,
0.13975393772125244,
0.1396998167037964,
0.1394338309764862,
0.13921213150024414,
0.13901880383491516,
0.13892756402492523,
0.13842669129371643,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,832 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H]+ | null | null | 246.07608 | 15 | null | null | 467 | 2,553 | 0.055167 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.103597 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC1(C(=O)CO)N... | [
0.10359707474708557,
0.09985668957233429,
0.09914126992225647,
0.0950247198343277,
0.09398914128541946,
0.09317053109407425,
0.09297874569892883,
0.09190733730792999,
0.0910964161157608,
0.09102791547775269,
0.09077612310647964,
0.09025854617357254,
0.09023770689964294,
0.08946603536605835... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,833 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 823 | 2,553 | 0.073664 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.124173 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1CC1C(C(=O)O)... | [
0.12417276948690414,
0.12130676954984665,
0.1208614632487297,
0.1172030121088028,
0.11650296300649643,
0.11529119312763214,
0.11494921892881393,
0.1146903783082962,
0.11410209536552429,
0.11150449514389038,
0.11139790713787079,
0.11139066517353058,
0.11077122390270233,
0.11033506691455841,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,834 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H]+ | null | null | 246.07608 | 60 | null | null | 210 | 2,553 | 0.12592 | C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O | 0.149682 | [
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O",
"C1C(=C(C(=CN1)C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1C(=CN(C=C1C(=O)O)C2=CC=CC=C2)C(=O)O",
"CCOCOC1=C(C(=O)OC2=CC=CC=C21)C#N",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"C1C=CC=CN1C2=CC(=C(C=C2)C(=O)O)C(=O)O",
"COC1=CC(=NC=C1OC2=CC=CC=C2)C(=O)O",
"C1=CC(=CC=C1CNC(=O)C2=COC=... | [
0.14968200027942657,
0.1455734223127365,
0.14475905895233154,
0.14255887269973755,
0.14107203483581543,
0.14031285047531128,
0.13978993892669678,
0.13972890377044678,
0.13965672254562378,
0.13953426480293274,
0.13927525281906128,
0.13900622725486755,
0.13896062970161438,
0.1384824365377426... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,835 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H]+ | null | null | 246.07608 | 15 | null | null | 461 | 2,553 | 0.055182 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.10367 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC1(C(=O)CO)N... | [
0.10367041081190109,
0.10017773509025574,
0.09930156171321869,
0.09531772136688232,
0.09417018294334412,
0.09326349198818207,
0.09317591041326523,
0.09194092452526093,
0.0913587212562561,
0.09123850613832474,
0.09109894931316376,
0.09051626920700073,
0.09046190977096558,
0.0897047519683837... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,836 | test | O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 773 | 2,553 | 0.073723 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.123199 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1CC1C(C(=O)O)... | [
0.12319857627153397,
0.12002617120742798,
0.11966652423143387,
0.11583808064460754,
0.1151876449584961,
0.11429990828037262,
0.11390465497970581,
0.11382976174354553,
0.11285053938627243,
0.11054091155529022,
0.11023765802383423,
0.11015542596578598,
0.10952430963516235,
0.1093229502439498... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,837 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 1,882 | 2,553 | 0.11761 | C1COC2=C(O1)C=C3C=CC(=NC3=C2)CC(=O)O | 0.178376 | [
"C1COC2=C(O1)C=C3C=CC(=NC3=C2)CC(=O)O",
"C1COC2=C(C=C3C(=C2)C=CC(=N3)C(=O)O)OC1",
"C1OC2=C(O1)C=C(C=C2)OC3=CC(=NC=C3)CO",
"C1COCC2=C1C=CC(=C2)C3=CC(=NO3)C(=O)O",
"C1CC2=C(C=CC(=C2)C3=CC(=NO3)C(=O)O)OC1",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC2=C(C=CC(=C2)C3=NC(=CO3)C(=O)O)OC1",
"C1COC2=C(C=... | [
0.1783761829137802,
0.17726564407348633,
0.1719023585319519,
0.1709950566291809,
0.17099042236804962,
0.17027629911899567,
0.16992253065109253,
0.16855841875076294,
0.1671658307313919,
0.16693827509880066,
0.16651219129562378,
0.16646859049797058,
0.1664082407951355,
0.16608479619026184,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,838 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 452 | 2,553 | 0.139606 | C1COC2=C(C=C3C(=C2)C=CC(=N3)C(=O)O)OC1 | 0.168806 | [
"C1COC2=C(C=C3C(=C2)C=CC(=N3)C(=O)O)OC1",
"C1COC2=C(O1)C=C3C=CC(=NC3=C2)CC(=O)O",
"COC1=C2C(=C3C(=C1)C(=CN3)C=O)C(=O)CCO2",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC2=C(C(=O)NC3=C2C=CC(=C3)C(=O)O)OC1",
"C1COC2=C(O1)C=CC3=C2NC(=O)C(=C3)CC=O",
"C1C(COC1=O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1CC2=C(C=CC(... | [
0.16880643367767334,
0.16800180077552795,
0.16595393419265747,
0.16496309638023376,
0.16411446034908295,
0.1621508002281189,
0.16041329503059387,
0.15952011942863464,
0.15938380360603333,
0.15862470865249634,
0.1584816575050354,
0.15812087059020996,
0.15777474641799927,
0.15764060616493225... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,839 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M+H]+ | null | null | 246.07608 | 60 | null | null | 1,835 | 2,553 | 0.095301 | CC1=CC(=NOC(=O)C2=CC=CO2)C(=CC1=O)C | 0.155596 | [
"CC1=CC(=NOC(=O)C2=CC=CO2)C(=CC1=O)C",
"CC1=NC(=CC2=CC(=CC=C2)C(=O)OC)C(=O)O1",
"CC(=O)OC=C1C(=O)OC(=N1)CC2=CC=CC=C2",
"C1=CC(=CC(=C1)C(=O)O)CNC(=O)C2=COC=C2",
"CC1=CC(=NOC(=O)C2=CC=CO2)C=C(C1=O)C",
"COC1=CC(=NC=C1OC2=CC=CC=C2)C(=O)O",
"CC1=NOC(=C1C2=CC=CC=C2C(=O)OC)C=O",
"C1COC(=C(C#N)C(=O)OCC2=CC=CC... | [
0.15559646487236023,
0.15478739142417908,
0.15443769097328186,
0.15302368998527527,
0.15268373489379883,
0.15148599445819855,
0.1503155529499054,
0.15011292695999146,
0.14991255104541779,
0.1485888957977295,
0.14800739288330078,
0.14794816076755524,
0.14775824546813965,
0.14755797386169434... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,840 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M+H]+ | null | null | 246.07608 | 30 | null | null | 74 | 2,553 | 0.114601 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.137674 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"CC1CC2=C3N1C(=O)C(=C(C3=CC=C2)O)C(=O)O",
"C1CC1N2CC... | [
0.137674480676651,
0.13648255169391632,
0.13437892496585846,
0.1323760747909546,
0.13088834285736084,
0.1300564706325531,
0.1295083463191986,
0.12658753991127014,
0.12654922902584076,
0.12650945782661438,
0.126336008310318,
0.12596219778060913,
0.12550027668476105,
0.12492463737726212,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,841 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 3 | 2,553 | 0.076476 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.083655 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CCOC(=O)N1C2C1C(=O)C3=CC=CC=C3C2=O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"COC(=O)C1C2=CC=CC=C2C(=O)C3N1C(=O)C3",
"C1CC1(C(=O)CO)N2C(=O)C3... | [
0.08365465700626373,
0.07750719040632248,
0.07647614181041718,
0.07455618679523468,
0.07408004254102707,
0.07391073554754257,
0.07357865571975708,
0.0734545961022377,
0.07208232581615448,
0.07182969897985458,
0.07157664000988007,
0.07114023715257645,
0.07029227912425995,
0.0696972757577896... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,842 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M+H]+ | null | null | 246.07608 | 60 | null | null | 1,834 | 2,553 | 0.094809 | CC1=CC(=NOC(=O)C2=CC=CO2)C(=CC1=O)C | 0.155124 | [
"CC1=CC(=NOC(=O)C2=CC=CO2)C(=CC1=O)C",
"CC1=NC(=CC2=CC(=CC=C2)C(=O)OC)C(=O)O1",
"CC(=O)OC=C1C(=O)OC(=N1)CC2=CC=CC=C2",
"C1=CC(=CC(=C1)C(=O)O)CNC(=O)C2=COC=C2",
"CC1=CC(=NOC(=O)C2=CC=CO2)C=C(C1=O)C",
"COC1=CC(=NC=C1OC2=CC=CC=C2)C(=O)O",
"CC1=NOC(=C1C2=CC=CC=C2C(=O)OC)C=O",
"C1COC(=C(C#N)C(=O)OCC2=CC=CC... | [
0.1551244854927063,
0.15419650077819824,
0.15401221811771393,
0.1524372100830078,
0.1522420197725296,
0.1509183645248413,
0.1497439444065094,
0.14960289001464844,
0.14935237169265747,
0.14793771505355835,
0.14757658541202545,
0.1475387066602707,
0.14723291993141174,
0.14706847071647644,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,843 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M+H]+ | null | null | 246.07608 | 30 | null | null | 51 | 2,553 | 0.116357 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.137469 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"CC1CC2=C3N1... | [
0.13746924698352814,
0.1342996209859848,
0.13267740607261658,
0.13024753332138062,
0.12882590293884277,
0.12819893658161163,
0.12690448760986328,
0.1266794353723526,
0.12554916739463806,
0.12544046342372894,
0.12528249621391296,
0.124671071767807,
0.12414832413196564,
0.12390151619911194,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,844 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 2 | 2,553 | 0.07626 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.082556 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CCOC(=O)N1C2C1C(=O)C3=CC=CC=C3C2=O",
"C1CC1(C(=O)CO)N2C(=O)C3=CC=CC=C3C2=O",
"COC(=O)C1C2=CC=CC=C2C(=... | [
0.08255556970834732,
0.07625994831323624,
0.07558353245258331,
0.07307109236717224,
0.07294017821550369,
0.07268998771905899,
0.07246211916208267,
0.07200920581817627,
0.07138161361217499,
0.07105325162410736,
0.07016696780920029,
0.07016386836767197,
0.06884688884019852,
0.068536952137947... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,845 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M+Na]+ | null | null | 268.05803 | 20 | null | null | 212 | 2,553 | 0.033575 | CCOC(=O)C1=CC=C(C=C1)C=C(C#N)C(=O)O | 0.086624 | [
"CCOC(=O)C1=CC=C(C=C1)C=C(C#N)C(=O)O",
"COC(=O)C1=CC=CC=C1C=C(C#N)C(=O)OC",
"COC(=O)C1=CC=C(C=C1)C=C(C#N)C(=O)OC",
"CCC(C1=CC=C(C=C1)C(=O)C(=O)C#N)C(=O)O",
"COC1=C(C=CC(=C1)C=C(C#N)C(=O)OC=C)O",
"CC(C(=O)O)NC(=O)C#CC#CC#CC=CCO",
"CCOC(=O)C(=O)C=C(C1=CC=C(C=C1)C#N)O",
"CCOC(=O)C=C(C#N)C1=CC=C(C=C1)C(=O... | [
0.08662383258342743,
0.07952281832695007,
0.07862579822540283,
0.07862178236246109,
0.07852431386709213,
0.07841132581233978,
0.07833397388458252,
0.07551859319210052,
0.07551325857639313,
0.07477058470249176,
0.07463227212429047,
0.07437725365161896,
0.07396211475133896,
0.073893606662750... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,846 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M+Na]+ | null | null | 268.05803 | 60 | null | null | 4 | 2,553 | 0.080937 | CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O | 0.093764 | [
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"COC(=O)C1=C2C(=O)C=CC(=C2C(=C)NC1=C)O",
"Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)NC(=O)CO)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"COC(=O)CNC1=CC(=O)C2=CC=CC=C2C1=O",
"CC1=CC2=C(C=C1)NC(=O)C(... | [
0.09376432001590729,
0.08634531497955322,
0.08277469873428345,
0.08093670010566711,
0.08024759590625763,
0.07968170940876007,
0.07832109183073044,
0.07584550231695175,
0.07583163678646088,
0.07384718954563141,
0.07361987233161926,
0.07359832525253296,
0.0724017545580864,
0.0720219984650611... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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