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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
506,247 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M+Cl]- | null | null | 342.08601 | 15 | null | null | 87 | 113 | 0.055581 | CN(C)CCCN(C)S(=O)(=O)C1=CC(=CC(=C1F)F)N | 0.111276 | [
"CN(C)CCCN(C)S(=O)(=O)C1=CC(=CC(=C1F)F)N",
"CC(C)(CNS(=O)(=O)C1=CC(=CC(=C1F)F)N)N(C)C",
"CN(C)CCN(C)S(=O)(=O)C1=CC(=CC(=C1F)F)CN",
"CC(CCN(C)C)NS(=O)(=O)C1=CC(=CC(=C1F)F)N",
"CC(C)N(C)CCNS(=O)(=O)C1=CC(=CC(=C1F)F)N",
"CN(C)CCCN(C)S(=O)(=O)C1=C(C(=C(C=C1)F)N)F",
"CN(CCCN)S(=O)(=O)NCCC1=CC(=CC(=C1)F)F",
... | [
0.11127611249685287,
0.10912394523620605,
0.10178261250257492,
0.1013445109128952,
0.10118120908737183,
0.10021621733903885,
0.09989888966083527,
0.09824494272470474,
0.09796205908060074,
0.09698053449392319,
0.09514942765235901,
0.09514504671096802,
0.09482657164335251,
0.0945640951395034... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,248 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M+Cl]- | null | null | 342.08601 | 20 | null | null | 15 | 113 | -0.002019 | CCCC(CCC)(CC(=O)NC1=NN=C(S1)C(F)F)O | 0.014392 | [
"CCCC(CCC)(CC(=O)NC1=NN=C(S1)C(F)F)O",
"CC(C)CC(C)OCCC(=O)NC1=NN=C(S1)C(F)F",
"CC1=C(SC(=N1)NC(=O)OC(C)(C)C)CC(CN)(F)F",
"CC(CCN(C)C)NS(=O)(=O)C1=CC(=CC(=C1F)F)N",
"CN(C)CCCN(C)S(=O)(=O)C1=C(C(=C(C=C1)F)N)F",
"CC1=C(SC(=N1)NC(=O)OC(C)(C)C)CC(C(F)F)N",
"CN(C)CCCN(C)S(=O)(=O)C1=CC(=CC(=C1F)F)N",
"CC1=C(... | [
0.014392081648111343,
0.006176453549414873,
0.005918027833104134,
0.005569647066295147,
0.005029275082051754,
0.004817008972167969,
0.0036537768319249153,
0.001255486160516739,
0.00045889802277088165,
-0.00016549602150917053,
-0.0007940353825688362,
-0.0011180369183421135,
-0.001208706991747... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,249 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M+FA]- | null | null | 352.11481 | 20 | null | null | 18 | 113 | 0.039413 | CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F | 0.069487 | [
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CCNCC1=C(N(N=C1)C2(CCS(=O)(=O)C2)C)C(F)F",
"CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F",
"CCN1C=C(C=C1CNC2CC2)S(=O)(=O)NCC(F)F",
"CC1CCCN(C1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C",
"CNCC1=CC(=CN1C2CC2)S(=O)(=O)N(C)CC(F)F",
"CCNCC1=CC(=CN1C2CC2)S(=O)(=O)NCC(F)F",
"CN1C=CC... | [
0.06948672980070114,
0.06747881323099136,
0.06181126832962036,
0.059333741664886475,
0.05740320682525635,
0.05469434708356857,
0.054636821150779724,
0.05392742529511452,
0.05084347352385521,
0.05016621574759483,
0.0500861331820488,
0.04865037649869919,
0.048352982848882675,
0.0476224310696... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,250 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M+FA]- | null | null | 352.11481 | 20 | null | null | 16 | 113 | 0.033843 | CCNCC1=C(N(N=C1)C2(CCS(=O)(=O)C2)C)C(F)F | 0.055703 | [
"CCNCC1=C(N(N=C1)C2(CCS(=O)(=O)C2)C)C(F)F",
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CC1CCCN(C1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCC(C2)(F)F",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCCC2(F)F",
"CCN1C=C(C=C1CNC2CC2)S(=O)(=O)NCC(F)F",
"CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F",
"CC1... | [
0.05570279061794281,
0.055450428277254105,
0.048216454684734344,
0.04781612008810043,
0.044765204191207886,
0.044475339353084564,
0.041842080652713776,
0.0416502021253109,
0.04092738777399063,
0.03985711932182312,
0.039183855056762695,
0.03750252351164818,
0.03671297803521156,
0.0356273241... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,251 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M+FA]- | null | null | 352.11481 | 60 | null | null | 14 | 113 | 0.047082 | CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F | 0.078204 | [
"CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F",
"CCNCC1=C(N(N=C1)C2(CCS(=O)(=O)C2)C)C(F)F",
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CCN(C1=NC(=CS1)CNCCOCC(F)F)C(=O)C",
"CCNCC1=CC(=CN1C2CC2)S(=O)(=O)NCC(F)F",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCCC2(F)F",
"CCN1C=C(C=C1CNC2CC2)S(=O)(=O)NCC(F)F",
"CNCC1=CC(=CN1C... | [
0.07820380479097366,
0.06741923838853836,
0.0606115460395813,
0.05981779843568802,
0.05844419449567795,
0.05213895067572594,
0.05111078917980194,
0.05094056949019432,
0.0505986213684082,
0.04901312664151192,
0.047586649656295776,
0.04755132645368576,
0.047283075749874115,
0.047082211822271... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,252 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M+FA]- | null | null | 352.11481 | 15 | null | null | 2 | 113 | 0.041376 | CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C | 0.043164 | [
"CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C",
"CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1",
"CC1CCCN(C1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C",
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCCC2(F)F",
"CCC1CCCC1NS(=O)(=O)C2=CN(N=C2)CC(F)F",
"CC1=C(C(=NN1C(F)F)C)S(=O)(=O)NC2CCCCC2",
"CCN1C... | [
0.043163955211639404,
0.041376061737537384,
0.03764358535408974,
0.03149745613336563,
0.028613083064556122,
0.027699146419763565,
0.0274038165807724,
0.026815708726644516,
0.024879787117242813,
0.02257463149726391,
0.022448619827628136,
0.02079593762755394,
0.019156746566295624,
0.01757002... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,253 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M+FA]- | null | null | 352.11481 | 20 | null | null | 3 | 113 | 0.03836 | CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C | 0.044579 | [
"CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C",
"CC1CCCN(C1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C",
"CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1",
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CCC1CCCC1NS(=O)(=O)C2=CN(N=C2)CC(F)F",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCCC2(F)F",
"CCN1C=C(C=C1CNC2CC2)S(=O)(=O)NCC(F)F",
"CCNCC1=... | [
0.04457899555563927,
0.03996732085943222,
0.03836003690958023,
0.032387617975473404,
0.029385913163423538,
0.02898392267525196,
0.02737768366932869,
0.025274228304624557,
0.02464848756790161,
0.0242331400513649,
0.022132083773612976,
0.021104522049427032,
0.020586609840393066,
0.0195735450... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,254 | test | CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 | [M+H]+ | null | null | 264.14058 | 20 | null | null | 64 | 301 | 0.060714 | C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O | 0.101085 | [
"C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O",
"C1CC(C(C1)O)CNC(=O)C(C2(CCC2)O)(F)F",
"C1CCC(C(C1)NC(=O)C(C2(CCC2)O)(F)F)O",
"CC(CO)(C1CC1)NC(=O)C(C2(CCC2)O)(F)F",
"C1CC(C1)(C(C(=O)NC2CCC(CC2)O)(F)F)O",
"C1CC(CCC1CNCC2CC(C(=O)O2)(F)F)O",
"C1CC(C(C1)CO)CNCC2CC(C(=O)O2)(F)F",
"C1CCC(C1)(CNCC2CC(C(=O)O2)(F)F)CO"... | [
0.10108549892902374,
0.09647288173437119,
0.09077680110931396,
0.08924850076436996,
0.08862504363059998,
0.08743219077587128,
0.08626814186573029,
0.0848466157913208,
0.08413578569889069,
0.08375947177410126,
0.08296464383602142,
0.08205029368400574,
0.08179309964179993,
0.0815733522176742... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,255 | test | CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 | [M+H]+ | null | null | 264.14058 | 20 | null | null | 62 | 301 | 0.053494 | C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O | 0.093019 | [
"C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O",
"C1CC(C(C1)O)CNC(=O)C(C2(CCC2)O)(F)F",
"C1CCC(C(C1)NC(=O)C(C2(CCC2)O)(F)F)O",
"C1CC(C1)(C(C(=O)NC2CCC(CC2)O)(F)F)O",
"C1CC(C(C1)CO)CNCC2CC(C(=O)O2)(F)F",
"C1CC(CCC1CNCC2CC(C(=O)O2)(F)F)O",
"CC(CO)(C1CC1)NC(=O)C(C2(CCC2)O)(F)F",
"C1CCC(C1)(CNCC2CC(C(=O)O2)(F)F)CO"... | [
0.09301862865686417,
0.08986787497997284,
0.08505333214998245,
0.08281262964010239,
0.08263493329286575,
0.08260989934206009,
0.08029128611087799,
0.08016841113567352,
0.07962734997272491,
0.07933096587657928,
0.07510421425104141,
0.07475930452346802,
0.074740469455719,
0.07460366189479828... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,256 | test | CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 | [M+H]+ | null | null | 264.14058 | 60 | null | null | 273 | 301 | -0.011383 | CCCC1C(O1)C(C(C(=O)N2CCCC2)(F)F)O | 0.058445 | [
"CCCC1C(O1)C(C(C(=O)N2CCCC2)(F)F)O",
"CC1COC(OC1)C2CC(C(C(C2)F)C#N)F.O",
"C1CC(CCC1C(=O)NCCCCC(=O)O)(F)F",
"CC1(C(C1(C)C)C(=O)NC(CC(F)F)C(=O)O)C",
"COCCC1(CC1)CNCC2CC(C(=O)O2)(F)F",
"CC1(CCOCC1)CNCC2CC(C(=O)O2)(F)F",
"C1COCCC1N2CCC(CC2)(C(F)F)C(=O)O",
"CC(C)(C)OC(=O)CC1(CC1)C(=O)NCC(F)F",
"CC1(CC1(F... | [
0.0584447868168354,
0.05153881013393402,
0.04552522301673889,
0.04302297160029411,
0.04262485355138779,
0.04206201806664467,
0.03989764675498009,
0.03910471498966217,
0.0389164537191391,
0.03838358819484711,
0.03799436241388321,
0.03799029067158699,
0.037978678941726685,
0.0373946055769920... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,257 | test | CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 | [M+H]+ | null | null | 264.14058 | 15 | null | null | 12 | 301 | 0.079535 | C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O | 0.093074 | [
"C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O",
"C1CCC(C(C1)NC(=O)C(C2(CCC2)O)(F)F)O",
"C1CC(C(C1)O)CNC(=O)C(C2(CCC2)O)(F)F",
"CCC(C(C)C(=O)C(=CN(C)C)C(=O)OC)(F)F",
"CCOC(=O)C(C1(CC2CCC(C1)N2C)O)(F)F",
"CCOC(=O)C(C1(CCN2CCCC2C1)O)(F)F",
"CCOC(=O)C(C1(CCN2C1CCCC2)O)(F)F",
"C1CC(CC(C1)(F)F)C(=O)N2CCOC(C2)CO",
... | [
0.09307447075843811,
0.0887775868177414,
0.08571827411651611,
0.08545040339231491,
0.08512207120656967,
0.08492425829172134,
0.082590252161026,
0.08202895522117615,
0.081520676612854,
0.08116587996482849,
0.07975281029939651,
0.07953488826751709,
0.07882263511419296,
0.07844318449497223,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,258 | test | CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 | [M+H]+ | null | null | 264.14058 | 20 | null | null | 8 | 301 | 0.093346 | C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O | 0.105939 | [
"C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O",
"C1CCC(C(C1)NC(=O)C(C2(CCC2)O)(F)F)O",
"C1CC(C(C1)O)CNC(=O)C(C2(CCC2)O)(F)F",
"C1CC(CC(C1)(F)F)C(=O)N2CCOC(C2)CO",
"C1CC(CCC1C(=O)N2CCOC(C2)CO)(F)F",
"CCC(C(C)C(=O)C(=CN(C)C)C(=O)OC)(F)F",
"CCOC(=O)C(C1(CCN2CCCC2C1)O)(F)F",
"CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1",
"C... | [
0.10593941807746887,
0.09962883591651917,
0.09902950376272202,
0.09685380756855011,
0.09579374641180038,
0.09418048709630966,
0.09397080540657043,
0.09334646165370941,
0.08936817944049835,
0.08792094886302948,
0.08741214871406555,
0.08682382106781006,
0.08634206652641296,
0.085695378482341... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,259 | test | CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 | [M+H]+ | null | null | 264.14058 | 20 | null | null | 62 | 301 | 0.063283 | C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O | 0.104135 | [
"C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O",
"C1CC(C(C1)O)CNC(=O)C(C2(CCC2)O)(F)F",
"C1CCC(C(C1)NC(=O)C(C2(CCC2)O)(F)F)O",
"CC(CO)(C1CC1)NC(=O)C(C2(CCC2)O)(F)F",
"C1CC(C1)(C(C(=O)NC2CCC(CC2)O)(F)F)O",
"C1CC(CCC1CNCC2CC(C(=O)O2)(F)F)O",
"C1CC(C(C1)CO)CNCC2CC(C(=O)O2)(F)F",
"C1CCC(C1)(CNCC2CC(C(=O)O2)(F)F)CO"... | [
0.10413502901792526,
0.0991462841629982,
0.09350061416625977,
0.09133443236351013,
0.09098690748214722,
0.08948228508234024,
0.08761022984981537,
0.08677060902118683,
0.08663692325353622,
0.08566746115684509,
0.08547975867986679,
0.08523835241794586,
0.08412346243858337,
0.0833170786499977... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,260 | test | CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 | [M+H]+ | null | null | 264.14058 | 20 | null | null | 60 | 301 | 0.059568 | C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O | 0.098007 | [
"C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O",
"C1CC(C(C1)O)CNC(=O)C(C2(CCC2)O)(F)F",
"C1CCC(C(C1)NC(=O)C(C2(CCC2)O)(F)F)O",
"C1CC(C1)(C(C(=O)NC2CCC(CC2)O)(F)F)O",
"C1CC(C(C1)CO)CNCC2CC(C(=O)O2)(F)F",
"C1CC(CCC1CNCC2CC(C(=O)O2)(F)F)O",
"CC(CO)(C1CC1)NC(=O)C(C2(CCC2)O)(F)F",
"C1CC(CC(C1)O)CNCC2CC(C(=O)O2)(F)F"... | [
0.09800650924444199,
0.0945330560207367,
0.08973703533411026,
0.08730007708072662,
0.0862521082162857,
0.08585680276155472,
0.08532285690307617,
0.08387108147144318,
0.0838404968380928,
0.08303798735141754,
0.08023130148649216,
0.07970774173736572,
0.07944309711456299,
0.07931598275899887,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,261 | test | CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 | [M+H]+ | null | null | 264.14058 | 60 | null | null | 271 | 301 | -0.010329 | CCCC1C(O1)C(C(C(=O)N2CCCC2)(F)F)O | 0.059335 | [
"CCCC1C(O1)C(C(C(=O)N2CCCC2)(F)F)O",
"CC1COC(OC1)C2CC(C(C(C2)F)C#N)F.O",
"C1CC(CCC1C(=O)NCCCCC(=O)O)(F)F",
"COCCC1(CC1)CNCC2CC(C(=O)O2)(F)F",
"CC1(C(C1(C)C)C(=O)NC(CC(F)F)C(=O)O)C",
"CC1(CCOCC1)CNCC2CC(C(=O)O2)(F)F",
"C1COCCC1N2CCC(CC2)(C(F)F)C(=O)O",
"CC(C)(C)OC(=O)CC1(CC1)C(=O)NCC(F)F",
"CC1(CC1(F... | [
0.05933547019958496,
0.05192519351840019,
0.045646604150533676,
0.04329986870288849,
0.04301374405622482,
0.04281316325068474,
0.041013434529304504,
0.03957165777683258,
0.03913326933979988,
0.03841738775372505,
0.038378145545721054,
0.038324788212776184,
0.03817368671298027,
0.03794478252... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,262 | test | CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 | [M+H]+ | null | null | 264.14058 | 15 | null | null | 12 | 301 | 0.07941 | C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O | 0.093035 | [
"C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O",
"C1CCC(C(C1)NC(=O)C(C2(CCC2)O)(F)F)O",
"C1CC(C(C1)O)CNC(=O)C(C2(CCC2)O)(F)F",
"CCOC(=O)C(C1(CC2CCC(C1)N2C)O)(F)F",
"CCOC(=O)C(C1(CCN2CCCC2C1)O)(F)F",
"CCC(C(C)C(=O)C(=CN(C)C)C(=O)OC)(F)F",
"CCOC(=O)C(C1(CCN2C1CCCC2)O)(F)F",
"C1CC(CC(C1)(F)F)C(=O)N2CCOC(C2)CO",
... | [
0.09303450584411621,
0.0888511911034584,
0.0857730507850647,
0.08552374690771103,
0.08532966673374176,
0.08501375466585159,
0.08291242271661758,
0.08206190913915634,
0.08153359591960907,
0.0810815766453743,
0.07946807891130447,
0.07940978556871414,
0.07924972474575043,
0.07894682884216309,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,263 | test | CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 | [M+H]+ | null | null | 264.14058 | 20 | null | null | 7 | 301 | 0.093388 | C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O | 0.106947 | [
"C1CCC(C1)(CNC(=O)C(C2(CCC2)O)(F)F)O",
"C1CCC(C(C1)NC(=O)C(C2(CCC2)O)(F)F)O",
"C1CC(C(C1)O)CNC(=O)C(C2(CCC2)O)(F)F",
"C1CC(CC(C1)(F)F)C(=O)N2CCOC(C2)CO",
"C1CC(CCC1C(=O)N2CCOC(C2)CO)(F)F",
"CCOC(=O)C(C1(CCN2CCCC2C1)O)(F)F",
"CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1",
"CCC(C(C)C(=O)C(=CN(C)C)C(=O)OC)(F)F",
"C... | [
0.10694742202758789,
0.10056782513856888,
0.10011135041713715,
0.09818639606237411,
0.09730443358421326,
0.09581302106380463,
0.0933876484632492,
0.09267447888851166,
0.09084980189800262,
0.08993340283632278,
0.08879068493843079,
0.08745807409286499,
0.08690288662910461,
0.0855231657624244... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,264 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M-H]- | null | null | 294.0981 | 20 | null | null | 4 | 29 | 0.086422 | C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F | 0.103128 | [
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"C1=CSC(=C1)COCC(CNCCOCC(F)F)O",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"C1=C(OC(=C1)CSC(F)F)CNCCCOCCO",
"CC(C)(C)S(=O)(=O)CC1(CCC(CC1)... | [
0.10312819480895996,
0.09381081908941269,
0.08755940198898315,
0.08642177283763885,
0.08323689550161362,
0.07998442649841309,
0.0777035802602768,
0.07181549072265625,
0.06804288923740387,
0.06725809723138809,
0.06687790155410767,
0.06463000178337097,
0.06255705654621124,
0.0608041137456893... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,265 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M-H]- | null | null | 294.0981 | 20 | null | null | 4 | 29 | 0.091054 | C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F | 0.107258 | [
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"C1=CSC(=C1)COCC(CNCCOCC(F)F)O",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"C1=C(OC(=C1)CSC(F)F)CNCCCOCCO",
"CC(C)C1(CC(C1)(F)F)C(=O)N2CCS... | [
0.10725772380828857,
0.09756650030612946,
0.09318061172962189,
0.09105414152145386,
0.08678465336561203,
0.0857432559132576,
0.07998856902122498,
0.07249625027179718,
0.07189086079597473,
0.07130575180053711,
0.06991466879844666,
0.06990547478199005,
0.06551621109247208,
0.0652810931205749... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,266 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M-H]- | null | null | 294.0981 | 60 | null | null | 5 | 29 | 0.090655 | C1=CSC(=C1)COCC(CNCCOCC(F)F)O | 0.124044 | [
"C1=CSC(=C1)COCC(CNCCOCC(F)F)O",
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"C1=C(OC(=C1)CSC(F)F)CNCCCOCCO",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"CSCCC(C(=O)O)NC(=O)C1CCC(CC1)(F)F",
"CC(C1(CCOCC1)CS(=O)(=O)N(C)CC#C)... | [
0.12404385209083557,
0.1021634191274643,
0.10013414919376373,
0.0960085466504097,
0.09065480530261993,
0.08610343933105469,
0.08124774694442749,
0.08082138746976852,
0.07762565463781357,
0.07748346775770187,
0.07700344175100327,
0.07520335167646408,
0.07519784569740295,
0.0712052658200264,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,267 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M-H]- | null | null | 294.0981 | 30 | null | null | 4 | 29 | 0.089692 | C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F | 0.115133 | [
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"CS(=O)(=O)N1COCC12CC3CCC(CC3C2)(F)F",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"CC(C)C1(CC(C1)(F)F)C(=O)N2CCS(=O)(=O)CC2",
"CC(C)C1(CC(C... | [
0.11513300240039825,
0.09603270143270493,
0.09584493190050125,
0.08969181776046753,
0.08722136914730072,
0.08601469546556473,
0.07847308367490768,
0.07457074522972107,
0.07417763024568558,
0.06944441795349121,
0.06698013842105865,
0.06379502266645432,
0.06297844648361206,
0.062455736100673... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,268 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M-H]- | null | null | 294.0981 | 20 | null | null | 4 | 29 | 0.0494 | C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F | 0.07526 | [
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"CS(=O)(=O)N1COCC12CC3CCC(CC3C2)(F)F",
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"CC(C)C1(CC(C1)(F)F)C(=O)NC2(CS(=O)(=O)C2)C",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CN(C1CCS(=... | [
0.07526029646396637,
0.07183362543582916,
0.06289972364902496,
0.049399785697460175,
0.046071916818618774,
0.03818964958190918,
0.03179658204317093,
0.028611477464437485,
0.027525432407855988,
0.025779172778129578,
0.022674590349197388,
0.01891864463686943,
0.007569655776023865,
-0.0024724... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,269 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M-H]- | null | null | 294.0981 | 60 | null | null | 5 | 29 | 0.090438 | C1=CSC(=C1)COCC(CNCCOCC(F)F)O | 0.123148 | [
"C1=CSC(=C1)COCC(CNCCOCC(F)F)O",
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"C1=C(OC(=C1)CSC(F)F)CNCCCOCCO",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"CSCCC(C(=O)O)NC(=O)C1CCC(CC1)(F)F",
"CC(C1(CCOCC1)CS(=O)(=O)N(C)CC#C)... | [
0.12314765155315399,
0.10236935317516327,
0.09933117777109146,
0.09550075232982635,
0.09043840318918228,
0.08585535734891891,
0.08044508099555969,
0.07946232706308365,
0.0773625299334526,
0.07731431722640991,
0.07661101222038269,
0.07494860887527466,
0.07467613369226456,
0.0699657201766967... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,270 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M-H]- | null | null | 294.0981 | 30 | null | null | 4 | 29 | 0.089687 | C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F | 0.115129 | [
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"CS(=O)(=O)N1COCC12CC3CCC(CC3C2)(F)F",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"CC(C)C1(CC(C1)(F)F)C(=O)N2CCS(=O)(=O)CC2",
"CC(C)C1(CC(C... | [
0.11512898653745651,
0.09602749347686768,
0.09584002941846848,
0.08968660980463028,
0.08721428364515305,
0.08600620180368423,
0.07846911996603012,
0.07456517964601517,
0.07416817545890808,
0.06944430619478226,
0.06697813421487808,
0.06378570199012756,
0.06297177821397781,
0.062449615448713... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,271 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M-H]- | null | null | 294.0981 | 20 | null | null | 4 | 29 | 0.049398 | C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F | 0.075255 | [
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"CS(=O)(=O)N1COCC12CC3CCC(CC3C2)(F)F",
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"CC(C)C1(CC(C1)(F)F)C(=O)NC2(CS(=O)(=O)C2)C",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CN(C1CCS(=... | [
0.07525520026683807,
0.0718294009566307,
0.06289047747850418,
0.049398016184568405,
0.046071574091911316,
0.03819558024406433,
0.03179756924510002,
0.02862485870718956,
0.027532193809747696,
0.025782451033592224,
0.022674009203910828,
0.018922358751296997,
0.007558342069387436,
-0.00247471... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,272 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M+Cl]- | null | null | 330.07477 | 20 | null | null | 4 | 29 | 0.056516 | C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F | 0.079051 | [
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"CS(=O)(=O)N1COCC12CC3CCC(CC3C2)(F)F",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CC(C)C1(CC(C1)(F)F)C(=O)NC2(CS(=O)(=O)C2)C",
"C1CC1C2COC... | [
0.0790511965751648,
0.0757543295621872,
0.07533922046422958,
0.05651573836803436,
0.04704694822430611,
0.033785462379455566,
0.0314653143286705,
0.02940238267183304,
0.02763625606894493,
0.024707946926355362,
0.024195700883865356,
0.02304060012102127,
0.009650494903326035,
-0.0040336670354... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,273 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M+Cl]- | null | null | 330.07477 | 20 | null | null | 4 | 29 | 0.058051 | C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F | 0.078391 | [
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"CS(=O)(=O)N1COCC12CC3CCC(CC3C2)(F)F",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CC(C)C1(CC(C1)(F)F)C(=O)NC2(CS(=O)(=O)C2)C",
"C1CC1C2COC... | [
0.07839058339595795,
0.0749855637550354,
0.07145191729068756,
0.058050911873579025,
0.048548050224781036,
0.034070104360580444,
0.031496159732341766,
0.02926558256149292,
0.02839481458067894,
0.025890061631798744,
0.024218784645199776,
0.020788367837667465,
0.008433379232883453,
-0.0047522... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,274 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M+Cl]- | null | null | 330.07477 | 15 | null | null | 4 | 29 | 0.053459 | C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F | 0.073579 | [
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"CS(=O)(=O)N1COCC12CC3CCC(CC3C2)(F)F",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CC(C)C1(CC(C1)(F)F)C(=O)NC2(CS(=O)(=O)C2)C",
"C1CC1C2COC... | [
0.07357949018478394,
0.06840427964925766,
0.06547076255083084,
0.05345851555466652,
0.04357527568936348,
0.027538560330867767,
0.026579130440950394,
0.024116776883602142,
0.022918660193681717,
0.022287338972091675,
0.019650213420391083,
0.014811446890234947,
0.002967982552945614,
-0.009448... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,275 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M+Cl]- | null | null | 330.07477 | 20 | null | null | 4 | 29 | 0.045139 | C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F | 0.068073 | [
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"CS(=O)(=O)N1COCC12CC3CCC(CC3C2)(F)F",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CC(C)C1(CC(C1)(F)F)C(=O)NC2(CS(=O)(=O)C2)C",
"C1CC1C2COC... | [
0.06807348132133484,
0.06401980668306351,
0.06222643330693245,
0.04513857513666153,
0.03475813567638397,
0.023393625393509865,
0.022467799484729767,
0.01905946619808674,
0.018400343134999275,
0.016549695283174515,
0.01472426112741232,
0.014031590893864632,
0.0026303445920348167,
-0.0072564... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,276 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M+FA]- | null | null | 340.10357 | 15 | null | null | 3 | 29 | 0.08517 | C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F | 0.102825 | [
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"C1=CSC(=C1)COCC(CNCCOCC(F)F)O",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"CS(=O)(=O)N1COCC12CC3CCC(CC3C2)(F)F",
"C1=C(OC(=C1)CSC(F)F)CNC... | [
0.10282527655363083,
0.08633069694042206,
0.08516976982355118,
0.08340325206518173,
0.08201012015342712,
0.07891302555799484,
0.07327329367399216,
0.06927644461393356,
0.06921113282442093,
0.06302022188901901,
0.061482228338718414,
0.05996449291706085,
0.058098189532756805,
0.0570087023079... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,277 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M+FA]- | null | null | 340.10357 | 15 | null | null | 5 | 29 | 0.06067 | C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F | 0.08176 | [
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"CC(C)(C)S(=O)(=O)CC1(CCC(CC1)(F)F)N=C=O",
"CS(=O)(=O)N1COCC12CC3CCC(CC3C2)(F)F",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"C1=CSC(=C1)COCC(CNCCOCC(F)F)O",
"C1=C(OC(=C1)CSC(F)F)CNCCCOCCO",
"CSCCC(C(=O)O)NC(=O)C1CCC(CC1)... | [
0.0817597359418869,
0.07145276665687561,
0.0681242123246193,
0.0663580670952797,
0.060669586062431335,
0.057233840227127075,
0.05541837587952614,
0.05419968068599701,
0.05327453836798668,
0.052258413285017014,
0.04793710634112358,
0.04708551615476608,
0.04085613787174225,
0.040790721774101... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,278 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M+FA]- | null | null | 340.10357 | 20 | null | null | 5 | 29 | 0.022648 | C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F | 0.04569 | [
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"CS(=O)(=O)N1COCC12CC3CCC(CC3C2)(F)F",
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"CC(C)(C)S(=O)(=O)CC1(CCC(CC1)(F)F)N=C=O",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"CSCCC(C(=O)O)NC(=O)C1CCC(CC1)(F)F",
"CC(=O)SC1CCN(CC1(F... | [
0.04569019749760628,
0.044020384550094604,
0.038412660360336304,
0.03460521623492241,
0.022647684440016747,
0.012093216180801392,
0.004077287390828133,
0.0032072635367512703,
0.0028651589527726173,
0.0020258016884326935,
0.00038298405706882477,
0.00011431681923568249,
-0.0014324921648949385,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,279 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M+FA]- | null | null | 340.10357 | 60 | null | null | 6 | 29 | 0.069646 | C1=CSC(=C1)COCC(CNCCOCC(F)F)O | 0.089639 | [
"C1=CSC(=C1)COCC(CNCCOCC(F)F)O",
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"C1=C(OC(=C1)CSC(F)F)CNCCCOCCO",
"CC(C)(C)S(=O)(=O)CC1(CCC(CC1)(F)F)N=C=O",
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CSCCC(C(=O)O)NC(=O)C1CCC(C... | [
0.08963893353939056,
0.08796851336956024,
0.07629226893186569,
0.073039211332798,
0.07052052766084671,
0.06964641064405441,
0.06558217108249664,
0.06238424777984619,
0.06182244420051575,
0.05862627550959587,
0.05781083181500435,
0.052450116723775864,
0.05116047337651253,
0.0503026470541954... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,280 | test | CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 | [M+FA]- | null | null | 340.10357 | 15 | null | null | 4 | 29 | 0.032898 | C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F | 0.055502 | [
"C1CCC(=O)C(C1)C2CCCCN2S(=O)(=O)C(F)F",
"CS(=O)(=O)N1COCC12CC3CCC(CC3C2)(F)F",
"C1CCC(=O)C(C1)S(=O)(=O)N2CCC(CC2)C(F)F",
"CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1",
"CC(C)(C)S(=O)(=O)CC1(CCC(CC1)(F)F)N=C=O",
"CC1(C(CS1(=O)=O)NC(=O)CC2CCCC2(F)F)C",
"C1CC(CC(C1)(F)F)C(=O)N2CCCS(=O)(=O)CC2",
"CC(C)C1(CC(C1... | [
0.05550222843885422,
0.053301405161619186,
0.046547144651412964,
0.03289761766791344,
0.032248418778181076,
0.023312924429774284,
0.008442603051662445,
0.007975527085363865,
0.0032450761646032333,
0.002964375540614128,
0.0022359825670719147,
0.0020645740441977978,
0.0012464094907045364,
-0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,281 | test | CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C | [M-H]- | null | null | 316.09727 | 20 | null | null | 463 | 1,751 | 0.073615 | CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O | 0.122986 | [
"CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O",
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"C1CNCCC1C(=O)NC(=O)C(=O)NC2CCS(=O)(=O)C2",
"CC(C(=O)N1CCOCC1)NC(=O)N2CSCC2C(=O)O",
"CN1C=C(N=C1)S(=O)(=O)N2CCC(CC2)OCCC(=O)O",
"CC1(CC(C(O1)(C)C)N2C=C(C(=O)NC2=O)S(=O)(=O)N)C",
"COCCN1C=C(C=N1)S(=O)(=O)N2CCC(CC2)C(=O)... | [
0.12298589199781418,
0.12026037275791168,
0.11768873035907745,
0.1170397624373436,
0.11660374701023102,
0.11644072830677032,
0.11389666795730591,
0.11371580511331558,
0.11339695751667023,
0.11324123293161392,
0.11278897523880005,
0.11239523440599442,
0.1112898588180542,
0.11068350076675415... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,282 | test | CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C | [M-H]- | null | null | 316.09727 | 20 | null | null | 401 | 1,751 | 0.067969 | CC(C(=O)N1CCOCC1)NC(=O)N2CSCC2C(=O)O | 0.113033 | [
"CC(C(=O)N1CCOCC1)NC(=O)N2CSCC2C(=O)O",
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O",
"C1CNCCC1C(=O)NC(=O)C(=O)NC2CCS(=O)(=O)C2",
"CCNC(=O)C1COCCN1C(=O)N2CSCC2C(=O)O",
"CNC(=O)C1COCCN1C(=O)N2CCSCC2C(=O)O",
"CC1(CC(C(O1)(C)C)N2C=C(C(=O)NC2=O)S(=O)(=O)N)C",
"CN1C=... | [
0.1130325198173523,
0.11137095093727112,
0.11068883538246155,
0.10790945589542389,
0.10787724703550339,
0.10703045129776001,
0.10624700784683228,
0.10515803098678589,
0.10378549993038177,
0.10221436619758606,
0.10146480798721313,
0.10144054144620895,
0.10125138610601425,
0.1011145114898681... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,283 | test | CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C | [M-H]- | null | null | 316.09727 | 60 | null | null | 347 | 1,751 | 0.062511 | CC(=NCCSCC(C)(C(=O)OC(=O)C=CC(=O)O)N)N | 0.118951 | [
"CC(=NCCSCC(C)(C(=O)OC(=O)C=CC(=O)O)N)N",
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"CC(=O)NC(CCSCC(=O)NC(=O)NCC=C)C(=O)O",
"C1CC1COCCCNS(=O)(=O)C2=CN(N=C2)CC(=O)O",
"CCOCCC(=O)NNC(=S)NC(=O)C=CC(=O)OCC",
"C1CNCCC1C(=O)NC(=O)C(=O)NC2CCS(=O)(=O)C2",
"CCNC(=O)C1COCCN1C(=O)N2CSCC2C(=O)O",
"CS(=O)(=O)C(CNC... | [
0.11895138770341873,
0.11442124098539352,
0.11230917274951935,
0.10901644080877304,
0.09510882198810577,
0.09462660551071167,
0.09415089339017868,
0.09381657093763351,
0.09362286329269409,
0.09335839003324509,
0.09209749102592468,
0.09204574674367905,
0.09194836020469666,
0.091479122638702... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,284 | test | CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C | [M-H]- | null | null | 316.09727 | 30 | null | null | 441 | 1,751 | 0.071489 | CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O | 0.132261 | [
"CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O",
"CC1(CC(C(O1)(C)C)N2C=C(C(=O)NC2=O)S(=O)(=O)N)C",
"CS(=O)(=O)N1CCCC(C1)CN2C(=O)CCC(=N2)C(=O)O",
"CC(C(=O)N1CCOCC1)NC(=O)N2CSCC2C(=O)O",
"CC1C(=O)NC(=O)CN1C(=O)C2CCN(CC2)S(=O)(=O)C",
"C1CNCCC1C(=O)NC(=O)C(=O)NC2CCS(=O)(=O)C2",
"COCCN1C=C(C=N1)S(=O)(=O)N2CCC(CC2... | [
0.1322614550590515,
0.1310144066810608,
0.12954236567020416,
0.1268787831068039,
0.12477580457925797,
0.12309294939041138,
0.12100348621606827,
0.1209876537322998,
0.12077891081571579,
0.12058522552251816,
0.12040463089942932,
0.1199069619178772,
0.11778131872415543,
0.11754895001649857,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,285 | test | CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C | [M-H]- | null | null | 316.09727 | 20 | null | null | 385 | 1,751 | 0.051864 | CC(C(=O)N1CCOCC1)NC(=O)N2CSCC2C(=O)O | 0.108653 | [
"CC(C(=O)N1CCOCC1)NC(=O)N2CSCC2C(=O)O",
"CC1(CC(C(O1)(C)C)N2C=C(C(=O)NC2=O)S(=O)(=O)N)C",
"CC(C)(C)OC(=O)N1CC(C1)C2=C(N=CO2)CS(=O)(=O)N",
"CS(=O)(=O)N1CCCC(C1)CN2C(=O)CCC(=N2)C(=O)O",
"CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O",
"CC1C(=O)NC(=O)CN1C(=O)C2CCCCN2S(=O)(=O)C",
"CC1C(=O)NC(=O)CN1C(=O)C2CCN(CC2... | [
0.10865265130996704,
0.10733936727046967,
0.10012985020875931,
0.09862159937620163,
0.09559985250234604,
0.09413835406303406,
0.09412303566932678,
0.09389225393533707,
0.09314430505037308,
0.09305664896965027,
0.09117767214775085,
0.09067989885807037,
0.09065498411655426,
0.090633824467659... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,286 | test | CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C | [M+H]+ | null | null | 318.11182 | 20 | null | null | 254 | 1,751 | 0.07365 | C1CN(CCN1C(=O)C2CC=CCC2C(=O)O)S(=O)(=O)N | 0.106855 | [
"C1CN(CCN1C(=O)C2CC=CCC2C(=O)O)S(=O)(=O)N",
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"C1CS(=O)CCC1NC(=O)N2CCNC(=O)C2CC(=O)O",
"C1CC1COCCCNS(=O)(=O)C2=CN(N=C2)CC(=O)O",
"C1CS(=O)(=O)CC1NC(=O)CC(=O)N2CCN(CC2)C=O",
"C1CN(CCN(C1)S(=O)(=O)C2=CNC(=C2)C(=O)O)CCO",
"C1CC(CN(C1)S(=O)(=O)C2=CN(N=C2)CC(=O)O)CCO",... | [
0.10685483366250992,
0.10197348892688751,
0.10058380663394928,
0.09915000200271606,
0.09809237718582153,
0.0978114902973175,
0.09608399122953415,
0.09528432786464691,
0.0951017215847969,
0.09251124411821365,
0.09131259471178055,
0.09124083071947098,
0.09089656174182892,
0.09078959375619888... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,287 | test | CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C | [M+H]+ | null | null | 318.11182 | 20 | null | null | 134 | 1,751 | 0.056423 | C1CN(CCN1C(=O)C2CC=CCC2C(=O)O)S(=O)(=O)N | 0.080777 | [
"C1CN(CCN1C(=O)C2CC=CCC2C(=O)O)S(=O)(=O)N",
"C1CS(=O)CCC1NC(=O)N2CCNC(=O)C2CC(=O)O",
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"C1C(C(OC1N2C=C(C(=NC2=O)N)CSCCO)CO)O",
"CCC1N(C(CS1)C(=O)O)C(=O)N2CCOCC2C(=O)N",
"C1C2C(C(S1)CC(=O)NCCOCCC(=O)O)NC(=O)N2",
"C1CC1COCCNS(=O)(=O)C2=CN(N=C2)CCC(=O)O",
"CC1N(C(C... | [
0.08077675104141235,
0.07767531275749207,
0.07677881419658661,
0.07577016204595566,
0.07273154705762863,
0.07211092859506607,
0.07097771763801575,
0.07034556567668915,
0.06999174505472183,
0.06979276239871979,
0.06969813257455826,
0.06917540729045868,
0.06911437213420868,
0.068820238113403... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,288 | test | CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C | [M+H]+ | null | null | 318.11182 | 60 | null | null | 509 | 1,751 | 0.064452 | C1CS(=O)(=O)CC1NC(=O)CC(=O)N2CCN(CC2)C=O | 0.115376 | [
"C1CS(=O)(=O)CC1NC(=O)CC(=O)N2CCN(CC2)C=O",
"C1CCN(C1)S(=O)(=O)C2=CNC(=C2)C(=O)NCC(CO)O",
"C1CN(CCN1C(=O)C2CC=CCC2C(=O)O)S(=O)(=O)N",
"C1CN(CCN(C1)S(=O)(=O)C2=CNC(=C2)C(=O)O)CCO",
"C1COCCN1S(=O)(=O)C2=CNC(=C2)C(=O)NCCCO",
"CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O",
"CC(C)N1C=C(C=C1C(=O)O)S(=O)(=O)NN2CCO... | [
0.11537562310695648,
0.11106477677822113,
0.11071671545505524,
0.10804396122694016,
0.10719399154186249,
0.10647054016590118,
0.10617532581090927,
0.10564606636762619,
0.10562024265527725,
0.10518120974302292,
0.10426514595746994,
0.10343098640441895,
0.10257594287395477,
0.102105930447578... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,289 | test | CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C | [M+H]+ | null | null | 318.11182 | 30 | null | null | 44 | 1,751 | 0.054381 | C1CC1COCCCNS(=O)(=O)C2=CN(N=C2)CC(=O)O | 0.083941 | [
"C1CC1COCCCNS(=O)(=O)C2=CN(N=C2)CC(=O)O",
"C1C(C(OC1N2C=C(C(=NC2=O)N)CSCCO)CO)O",
"C1CS(=O)CCC1NC(=O)N2CCNC(=O)C2CC(=O)O",
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"C1CC1COCCNS(=O)(=O)C2=CN(N=C2)CCC(=O)O",
"CC(=NCCSCC(C)(C(=O)OC(=O)C=CC(=O)O)N)N",
"C1CN(CCN1C(=O)C2CC=CCC2C(=O)O)S(=O)(=O)N",
"CC1=NOC(... | [
0.08394116163253784,
0.0764223262667656,
0.07625596225261688,
0.0744893029332161,
0.07188732922077179,
0.07141003012657166,
0.07079413533210754,
0.06820809096097946,
0.06390383839607239,
0.06381748616695404,
0.06301242858171463,
0.06275464594364166,
0.06244710832834244,
0.06194604560732841... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,290 | test | CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C | [M+H]+ | null | null | 318.11182 | 20 | null | null | 25 | 1,751 | 0.038532 | CCOCCC(=O)NNC(=S)NC(=O)C=CC(=O)OCC | 0.061985 | [
"CCOCCC(=O)NNC(=S)NC(=O)C=CC(=O)OCC",
"CC(=NCCSCC(C)(C(=O)OC(=O)C=CC(=O)O)N)N",
"C1CS(=O)CCC1NC(=O)N2CCNC(=O)C2CC(=O)O",
"CCOC(=O)C(CCC(=O)C=[N+]=[N-])NC(=O)C(C)S(=O)C",
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"C1C2C(C(S1)CC(=O)NCCOCCC(=O)O)NC(=O)N2",
"COC(=O)NC1CCN(C1)C(=O)N2CCSCC2C(=O)O",
"CC1N(C(... | [
0.061984915286302567,
0.06197396665811539,
0.0536775216460228,
0.04942615330219269,
0.049323633313179016,
0.049180835485458374,
0.04805351048707962,
0.04799170792102814,
0.04760691151022911,
0.044801630079746246,
0.04409108683466911,
0.04398313909769058,
0.04355470463633537,
0.042759682983... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,291 | test | CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 | [M+H]+ | null | null | 318.11182 | 20 | null | null | 341 | 1,751 | 0.091257 | CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2 | 0.131265 | [
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O",
"C1CC1COCCCNS(=O)(=O)C2=CN(N=C2)CC(=O)O",
"C1CS(=O)(=O)CC1NC(=O)CC(=O)N2CCN(CC2)C=O",
"C1CNCCC1C(=O)NC(=O)C(=O)NC2CCS(=O)(=O)C2",
"CN1C=C(N=C1)S(=O)(=O)N2CCC(CC2)OCCC(=O)O",
"CN1C(=O)C(=CNC1=O)CCN(C)C2CS(=O)(=O)CC2O",
... | [
0.1312645971775055,
0.13068285584449768,
0.12854909896850586,
0.12421560287475586,
0.12312145531177521,
0.12281926721334457,
0.12268537282943726,
0.12186437100172043,
0.12024535983800888,
0.11998002231121063,
0.11961498856544495,
0.11934996396303177,
0.11893203854560852,
0.1188013032078743... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,292 | test | CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 | [M+H]+ | null | null | 318.11182 | 20 | null | null | 563 | 1,751 | 0.055879 | C1CC1COCCCNS(=O)(=O)C2=CN(N=C2)CC(=O)O | 0.120438 | [
"C1CC1COCCCNS(=O)(=O)C2=CN(N=C2)CC(=O)O",
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"C1CS(=O)CCC1NC(=O)N2CCNC(=O)C2CC(=O)O",
"C1C(C(OC1N2C=C(C(=NC2=O)N)CSCCO)CO)O",
"C1CN(CCN1C(=O)C2CC=CCC2C(=O)O)S(=O)(=O)N",
"CNC(=O)C1COCCN1C(=O)N2CCSCC2C(=O)O",
"CC(=NCCSCC(C)(C(=O)OC(=O)C=CC(=O)O)N)N",
"C1CC1COCCNS(... | [
0.12043783813714981,
0.11846256256103516,
0.10258984565734863,
0.10140910744667053,
0.0994383841753006,
0.09860102832317352,
0.0981561616063118,
0.0956314206123352,
0.09392687678337097,
0.09367482364177704,
0.09245955944061279,
0.09214751422405243,
0.0909043550491333,
0.09011601656675339,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,293 | test | CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 | [M+H]+ | null | null | 318.11182 | 60 | null | null | 482 | 1,751 | 0.032796 | CC(=NCCSCC(C)(C(=O)OC(=O)C=CC(=O)O)N)N | 0.104381 | [
"CC(=NCCSCC(C)(C(=O)OC(=O)C=CC(=O)O)N)N",
"C1CC1COCCCNS(=O)(=O)C2=CN(N=C2)CC(=O)O",
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"C1C(C(OC1N2C=C(C(=NC2=O)N)CSCCO)CO)O",
"CCOCCC(=O)NNC(=S)NC(=O)C=CC(=O)OCC",
"C1CS(=O)CCC1NC(=O)N2CCNC(=O)C2CC(=O)O",
"C1CC1COCCNS(=O)(=O)C2=CN(N=C2)CCC(=O)O",
"CCOC(=O)C(CCC(... | [
0.10438059270381927,
0.0982268899679184,
0.08703728020191193,
0.086155965924263,
0.08176705986261368,
0.07565131783485413,
0.07547158747911453,
0.06838126480579376,
0.06809328496456146,
0.06778005510568619,
0.06777998059988022,
0.06746028363704681,
0.06699976325035095,
0.06387250125408173,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,294 | test | CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 | [M+H]+ | null | null | 318.11182 | 15 | null | null | 502 | 1,751 | 0.064814 | CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O | 0.126272 | [
"CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O",
"CS(=O)(=O)N1CCCC(C1)CN2C(=O)CCC(=N2)C(=O)O",
"CC(C(=O)N1CCOCC1)NC(=O)N2CSCC2C(=O)O",
"C1CNCCC1C(=O)NC(=O)C(=O)NC2CCS(=O)(=O)C2",
"CC1(CC(C(O1)(C)C)N2C=C(C(=O)NC2=O)S(=O)(=O)N)C",
"CC1C(=O)NC(=O)CN1C(=O)C2CCN(CC2)S(=O)(=O)C",
"CCS(=O)(=O)N1CCC(CC1)C(=O)N2CC(=O... | [
0.12627243995666504,
0.1251603066921234,
0.12442465871572495,
0.12150460481643677,
0.12135060131549835,
0.1213313415646553,
0.11833681166172028,
0.11576023697853088,
0.1150360107421875,
0.11492131650447845,
0.11423805356025696,
0.11418382823467255,
0.11335670202970505,
0.11286602914333344,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,295 | test | CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 | [M+H]+ | null | null | 318.11182 | 20 | null | null | 514 | 1,751 | 0.068369 | CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2 | 0.122406 | [
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"C1CC1COCCCNS(=O)(=O)C2=CN(N=C2)CC(=O)O",
"CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O",
"C1CS(=O)(=O)CC1NC(=O)CC(=O)N2CCN(CC2)C=O",
"C1CNCCC1C(=O)NC(=O)C(=O)NC2CCS(=O)(=O)C2",
"CS(=O)(=O)N1CCCC(C1)CN2C(=O)CCC(=N2)C(=O)O",
"CCS(=O)(=O)N1CCC(CC1)C(=O)N2CC(=O)NC(=O)C... | [
0.12240643054246902,
0.1211167424917221,
0.11776617169380188,
0.11615685373544693,
0.11508890986442566,
0.1130942553281784,
0.11172465980052948,
0.11171424388885498,
0.11137811839580536,
0.11093569546937943,
0.11075785756111145,
0.11060740798711777,
0.11040480434894562,
0.11029523611068726... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,296 | test | CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 | [M+H]+ | null | null | 318.11182 | 20 | null | null | 515 | 1,751 | 0.067963 | CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2 | 0.122288 | [
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"C1CC1COCCCNS(=O)(=O)C2=CN(N=C2)CC(=O)O",
"CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O",
"C1CS(=O)(=O)CC1NC(=O)CC(=O)N2CCN(CC2)C=O",
"C1CNCCC1C(=O)NC(=O)C(=O)NC2CCS(=O)(=O)C2",
"CS(=O)(=O)N1CCCC(C1)CN2C(=O)CCC(=N2)C(=O)O",
"CNC(=O)C1COCCN1C(=O)N2CCSCC2C(=O)O",
"C... | [
0.12228810787200928,
0.12102647125720978,
0.1171368733048439,
0.11570501327514648,
0.11448971182107925,
0.11245793104171753,
0.11139284074306488,
0.11116933077573776,
0.11086142063140869,
0.11040045320987701,
0.11039471626281738,
0.1102338433265686,
0.10988865792751312,
0.10975108295679092... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,297 | test | CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 | [M+H]+ | null | null | 318.11182 | 15 | null | null | 499 | 1,751 | 0.064764 | CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O | 0.125546 | [
"CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)NCC2CCCC2O",
"CS(=O)(=O)N1CCCC(C1)CN2C(=O)CCC(=N2)C(=O)O",
"CC(C(=O)N1CCOCC1)NC(=O)N2CSCC2C(=O)O",
"C1CNCCC1C(=O)NC(=O)C(=O)NC2CCS(=O)(=O)C2",
"CC1C(=O)NC(=O)CN1C(=O)C2CCN(CC2)S(=O)(=O)C",
"CC1(CC(C(O1)(C)C)N2C=C(C(=O)NC2=O)S(=O)(=O)N)C",
"CCS(=O)(=O)N1CCC(CC1)C(=O)N2CC(=O... | [
0.12554559111595154,
0.12472423911094666,
0.12417114526033401,
0.12140129506587982,
0.1209087073802948,
0.12061024457216263,
0.11827384680509567,
0.11558104306459427,
0.11452658474445343,
0.1143602728843689,
0.11390896886587143,
0.11373595893383026,
0.11285792291164398,
0.11282293498516083... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,298 | test | CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 | [M+H]+ | null | null | 318.11182 | 60 | null | null | 497 | 1,751 | 0.030751 | CC(=NCCSCC(C)(C(=O)OC(=O)C=CC(=O)O)N)N | 0.103384 | [
"CC(=NCCSCC(C)(C(=O)OC(=O)C=CC(=O)O)N)N",
"C1CC1COCCCNS(=O)(=O)C2=CN(N=C2)CC(=O)O",
"CCCOCCOC(=O)C1=NNC(=C1S(=O)(=O)N)C2CC2",
"C1C(C(OC1N2C=C(C(=NC2=O)N)CSCCO)CO)O",
"CCOCCC(=O)NNC(=S)NC(=O)C=CC(=O)OCC",
"C1CC1COCCNS(=O)(=O)C2=CN(N=C2)CCC(=O)O",
"C1CS(=O)CCC1NC(=O)N2CCNC(=O)C2CC(=O)O",
"CCOC(=O)C(CCC(... | [
0.1033841222524643,
0.09653985500335693,
0.0853801816701889,
0.0851747989654541,
0.08088868111371994,
0.07425578683614731,
0.07391239702701569,
0.06780314445495605,
0.06722229719161987,
0.06630796194076538,
0.0662044957280159,
0.06593012809753418,
0.06540083885192871,
0.06269383430480957,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,299 | test | CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 | [M+Na]+ | null | null | 340.09376 | 20 | null | null | 109 | 1,751 | 0.005715 | CNS(=O)(=O)CCNC(=O)C(CC1=CC(=C(C=C1)O)O)N | 0.028047 | [
"CNS(=O)(=O)CCNC(=O)C(CC1=CC(=C(C=C1)O)O)N",
"CNC(=O)C1=CC(=CN1C)S(=O)(=O)NCC2(CCOC2)O",
"CNC(=O)C1=CC(=CN1C)S(=O)(=O)N2CCOC(C2)CO",
"CC(C(=O)NCCOC)NS(=O)(=O)C1=CC(=C(C=C1)O)N",
"CS(=O)(=O)NCCNC(=O)C(CC1=CC(=C(C=C1)O)O)N",
"COCCNC(=O)CCNS(=O)(=O)C1=CC(=C(C=C1)O)N",
"C1=CC(=C(C=C1CC(C(=O)NCCCS(=O)(=O)N)N... | [
0.028047123923897743,
0.027913637459278107,
0.025380216538906097,
0.024453865364193916,
0.02436285838484764,
0.023376863449811935,
0.02300083078444004,
0.022812359035015106,
0.021624697372317314,
0.021603111177682877,
0.02157994545996189,
0.02090834453701973,
0.020684322342276573,
0.020656... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,300 | test | CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 | [M+Na]+ | null | null | 340.09376 | 20 | null | null | 109 | 1,751 | 0.005715 | CNS(=O)(=O)CCNC(=O)C(CC1=CC(=C(C=C1)O)O)N | 0.028047 | [
"CNS(=O)(=O)CCNC(=O)C(CC1=CC(=C(C=C1)O)O)N",
"CNC(=O)C1=CC(=CN1C)S(=O)(=O)NCC2(CCOC2)O",
"CNC(=O)C1=CC(=CN1C)S(=O)(=O)N2CCOC(C2)CO",
"CC(C(=O)NCCOC)NS(=O)(=O)C1=CC(=C(C=C1)O)N",
"CS(=O)(=O)NCCNC(=O)C(CC1=CC(=C(C=C1)O)O)N",
"COCCNC(=O)CCNS(=O)(=O)C1=CC(=C(C=C1)O)N",
"C1=CC(=C(C=C1CC(C(=O)NCCCS(=O)(=O)N)N... | [
0.028047123923897743,
0.027913637459278107,
0.025380216538906097,
0.024453865364193916,
0.02436285838484764,
0.023376863449811935,
0.02300083078444004,
0.022812359035015106,
0.021624697372317314,
0.021603111177682877,
0.02157994545996189,
0.02090834453701973,
0.020684322342276573,
0.020656... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,301 | test | CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1 | [M+H]+ | null | null | 225.15975 | 20 | null | null | 5,728 | 9,102 | 0.0673 | CC(=CC(=O)OCC12CCCN1CCC2)N | 0.164382 | [
"CC(=CC(=O)OCC12CCCN1CCC2)N",
"C=CCN(C1CC1)C(=O)CC2COCCN2",
"C1CC(OC1)C=NCCN=CC2CCCO2",
"CC1=NOC(=C1)CNCCCC2CCCO2",
"CN(C1CCC2(CC1)OCCO2)N=CC=C",
"C1CN(CCOC1)CCNCC2=COC=C2",
"C1COCC1CNC(=O)N2CCC3(C2)CC3",
"COC1=CC(=CCN1)CCN2CCOCC2",
"CCCNC(CN1C(=O)CCC1=O)C2CC2",
"CC(=C(N=C)N1CCC2(C1)CCOC2)OC",
"... | [
0.1643819510936737,
0.1609630584716797,
0.1598980724811554,
0.15963482856750488,
0.15894944965839386,
0.15852777659893036,
0.15704602003097534,
0.15688015520572662,
0.15670236945152283,
0.1563188135623932,
0.15549494326114655,
0.15529873967170715,
0.15496031939983368,
0.15488430857658386,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,302 | test | CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1 | [M+H]+ | null | null | 225.15975 | 20 | null | null | 5,650 | 9,102 | 0.069446 | CC(=CC(=O)OCC12CCCN1CCC2)N | 0.164725 | [
"CC(=CC(=O)OCC12CCCN1CCC2)N",
"C1COCC1CNC(=O)N2CCC3(C2)CC3",
"CCCNC(CN1C(=O)CCC1=O)C2CC2",
"CN1CCC1C(=O)N2CCC3(C2)CCOC3",
"C1CC1CN(C2CC2)C(=O)C3CNCCO3",
"CCNC(CN1C(=O)CCCC1=O)C2CC2",
"C1CC2CN(CC2C1)C(=O)C3CNCCO3",
"C1CC1N(CC2CCOC2)C(=O)C3CNC3",
"C1CC2(CCN2C(=O)C3CCOC3)CNC1",
"CC1(CCCO1)C(=O)N2CC3C... | [
0.16472506523132324,
0.15399819612503052,
0.15344955027103424,
0.15290024876594543,
0.14825743436813354,
0.1481209695339203,
0.14786818623542786,
0.14745785295963287,
0.147322878241539,
0.14657841622829437,
0.14593768119812012,
0.14586034417152405,
0.1453951746225357,
0.14489451050758362,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,303 | test | CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1 | [M+H]+ | null | null | 225.15975 | 60 | null | null | 4,357 | 9,102 | 0.094965 | C=CCN(C1CC1)C(=O)CC2CNCCO2 | 0.172686 | [
"C=CCN(C1CC1)C(=O)CC2CNCCO2",
"C=CCN(C1CC1)C(=O)CC2COCCN2",
"CCCNC(CN1C(=O)CCC1=O)C2CC2",
"C1CCC(C1)N2CCCN(C2=O)CCC=O",
"CCNC(CN1C(=O)CCCC1=O)C2CC2",
"C1COCC1CNC(=O)N2CCC3(C2)CC3",
"CC1=CC(=O)N(C=C1)CCNCCCOC",
"CC(=CC(=O)OCC12CCCN1CCC2)N",
"CNCCCCCN(C)C(=O)C1=CC=CO1",
"CC1CCCN(C1=O)CN2CCCCC2=O",
... | [
0.17268584668636322,
0.17048712074756622,
0.16930930316448212,
0.16809311509132385,
0.16468527913093567,
0.16427138447761536,
0.1636042594909668,
0.16351482272148132,
0.16273966431617737,
0.16250434517860413,
0.16170445084571838,
0.1616012454032898,
0.16141889989376068,
0.1604173481464386,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,304 | test | CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1 | [M+H]+ | null | null | 225.15975 | 30 | null | null | 4,405 | 9,102 | 0.09295 | CCCNC(CN1C(=O)CCC1=O)C2CC2 | 0.165344 | [
"CCCNC(CN1C(=O)CCC1=O)C2CC2",
"CC(=CC(=O)OCC12CCCN1CCC2)N",
"CCNC(CN1C(=O)CCCC1=O)C2CC2",
"C1CCC(C1)N2CCCN(C2=O)CCC=O",
"C1COCC1CNC(=O)N2CCC3(C2)CC3",
"C=CCN(C1CC1)C(=O)CC2CNCCO2",
"CN1CCC1C(=O)N2CCC3(C2)CCOC3",
"CC1CCCN(C1=O)CN2CCCCC2=O",
"CC1(CCCC1)C(=O)N2CCCNC(=O)C2",
"CN(CC(=O)NC1CC1)C2CCCCC2=... | [
0.16534437239170074,
0.16408586502075195,
0.16211138665676117,
0.16119492053985596,
0.16053232550621033,
0.1588791459798813,
0.1576586365699768,
0.15657584369182587,
0.1563843935728073,
0.15623505413532257,
0.15616048872470856,
0.15612725913524628,
0.15605026483535767,
0.15537625551223755,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,305 | test | CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1 | [M+H]+ | null | null | 225.15975 | 20 | null | null | 5,275 | 9,102 | 0.065924 | CC(=CC(=O)OCC12CCCN1CCC2)N | 0.154892 | [
"CC(=CC(=O)OCC12CCCN1CCC2)N",
"C1COCC1CNC(=O)N2CCC3(C2)CC3",
"CN1CCC1C(=O)N2CCC3(C2)CCOC3",
"CCCNC(CN1C(=O)CCC1=O)C2CC2",
"C1CCC(C1)NC(=O)N2C3CCC2COC3",
"C1CC1N(CC2CCOC2)C(=O)C3CNC3",
"C1CC2(CCN2C(=O)C3CCOC3)CNC1",
"C1CC1CN(C2CC2)C(=O)C3CNCCO3",
"C1CC2CN(CC2C1)C(=O)C3CNCCO3",
"CCNC(CN1C(=O)CCCC1=O... | [
0.15489205718040466,
0.1430738866329193,
0.1428409218788147,
0.14112329483032227,
0.1392848789691925,
0.13819369673728943,
0.13762810826301575,
0.1376006007194519,
0.13732732832431793,
0.13725905120372772,
0.13646981120109558,
0.1361156404018402,
0.1359802633523941,
0.13427728414535522,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,306 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M-H]- | null | null | 239.14012 | 20 | null | null | 4,377 | 8,639 | 0.084032 | C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O | 0.156797 | [
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"C1CCCC(CC1)NC(=O)N2CC(C2)C(=O)O",
"COC1(CCC1)CC(=O)N2CCC(=NO)CC2",
"C1CCC(C1)CNC(=O)N2CCC(C2)C(=O)O",
"C1CN(CCN(C1)C(=O)CC2CC2)CC(=O)O",
"C1CCC(CC1)C(=O)NNC(=O)C2CCCO2",
"C1CCC(C1)CNC(=O)N2CC(C2)CC(=O)O",
"CC1(CCCN1)C(=O)N2CCCC2C(=O)OC",
"C1CCC(C1)CNC(=O)NC2(CCC2)... | [
0.15679684281349182,
0.1563427448272705,
0.1559009850025177,
0.15551316738128662,
0.15526828169822693,
0.15495751798152924,
0.15485522150993347,
0.1544133871793747,
0.15424661338329315,
0.15418976545333862,
0.15417228639125824,
0.1541401445865631,
0.15400061011314392,
0.15397076308727264,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,307 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M-H]- | null | null | 239.14012 | 20 | null | null | 4,367 | 8,639 | 0.080165 | C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O | 0.153203 | [
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"C1CCCC(CC1)NC(=O)N2CC(C2)C(=O)O",
"C1CCC(C1)CNC(=O)N2CCC(C2)C(=O)O",
"C1CCC(CC1)C(=O)NNC(=O)C2CCCO2",
"CC1(CCCN1)C(=O)N2CCCC2C(=O)OC",
"C1CCC(C1)CNC(=O)N2CC(C2)CC(=O)O",
"C1CN(CCN(C1)C(=O)CC2CC2)CC(=O)O",
"C1CCC(C1)NC(=O)N2CCC(C2)CC(=O)O",
"C1CCC(C1)CNC(=O)NC2(CCC... | [
0.15320348739624023,
0.15244950354099274,
0.15083420276641846,
0.1506502777338028,
0.1504393368959427,
0.15029965341091156,
0.1502641886472702,
0.15001964569091797,
0.14995326101779938,
0.1498027741909027,
0.1497088074684143,
0.14970165491104126,
0.14944693446159363,
0.14939892292022705,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,308 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M-H]- | null | null | 239.14012 | 60 | null | null | 4,122 | 8,639 | 0.093415 | COC1(CCC1)CC(=O)N2CCC(=NO)CC2 | 0.161079 | [
"COC1(CCC1)CC(=O)N2CCC(=NO)CC2",
"C1CC(OC1)CCC(=O)N2CCC(=NO)CC2",
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"CC(=NC(=O)OC1CCCC1)N2CCOCC2",
"C1CCC(C1)CNC(=O)N2CCC(C2)C(=O)O",
"C1CCCC(CC1)NC(=O)N2CC(C2)C(=O)O",
"C1CCC(C1)CNC(=O)N2CC(C2)CC(=O)O",
"C1CCC(CC1)C(=O)NNC(=O)C2CCCO2",
"C1CCC(C1)CNC(=O)NC2(CCC2)C(=O... | [
0.16107922792434692,
0.15945686399936676,
0.15931358933448792,
0.15868204832077026,
0.15761597454547882,
0.15758588910102844,
0.15665890276432037,
0.1566089242696762,
0.15627622604370117,
0.15613247454166412,
0.15602965652942657,
0.15595774352550507,
0.15582434833049774,
0.1557603180408477... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,309 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M-H]- | null | null | 239.14012 | 15 | null | null | 4,299 | 8,639 | 0.078234 | C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O | 0.150572 | [
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"C1CCCC(CC1)NC(=O)N2CC(C2)C(=O)O",
"CC1(CCCN1)C(=O)N2CCCC2C(=O)OC",
"C1CCC(CC1)C(=O)NNC(=O)C2CCCO2",
"C1CCC(C1)CNC(=O)N2CCC(C2)C(=O)O",
"C1CCC(C1)NC(=O)N2CCC(C2)CC(=O)O",
"C1CCC(C1)CNC(=O)NC2(CCC2)C(=O)O",
"C1CCC(C1)CNC(=O)N2CC(C2)CC(=O)O",
"C1CCC(CC1)NC(=O)N2CC(C2... | [
0.15057164430618286,
0.1493230164051056,
0.1471339464187622,
0.14703841507434845,
0.14676614105701447,
0.14647036790847778,
0.1463804841041565,
0.14610372483730316,
0.14604485034942627,
0.1459527462720871,
0.1456930935382843,
0.1455184370279312,
0.14527958631515503,
0.14522412419319153,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,310 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M-H]- | null | null | 239.14012 | 20 | null | null | 4,119 | 8,639 | 0.090256 | C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O | 0.157326 | [
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"COC1(CCC1)CC(=O)N2CCC(=NO)CC2",
"C1CCCC(CC1)NC(=O)N2CC(C2)C(=O)O",
"CC(=NC(=O)OC1CCCC1)N2CCOCC2",
"C1CCC(C1)CNC(=O)N2CCC(C2)C(=O)O",
"C1CCC(CC1)C(=O)NNC(=O)C2CCCO2",
"C1CC(OC1)CCC(=O)N2CCC(=NO)CC2",
"CC1(CCCN1)C(=O)N2CCCC2C(=O)OC",
"C1CCC(C1)CNC(=O)N2CC(C2)CC(=O)O... | [
0.15732620656490326,
0.15682974457740784,
0.1556922346353531,
0.15518367290496826,
0.1546514481306076,
0.15444804728031158,
0.1541113555431366,
0.15398375689983368,
0.15378105640411377,
0.1537303328514099,
0.15361836552619934,
0.15353164076805115,
0.15332253277301788,
0.1531711369752884,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,311 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M-H]- | null | null | 239.14012 | 60 | null | null | 4,111 | 8,639 | 0.093393 | COC1(CCC1)CC(=O)N2CCC(=NO)CC2 | 0.160781 | [
"COC1(CCC1)CC(=O)N2CCC(=NO)CC2",
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"C1CC(OC1)CCC(=O)N2CCC(=NO)CC2",
"CC(=NC(=O)OC1CCCC1)N2CCOCC2",
"C1CCCC(CC1)NC(=O)N2CC(C2)C(=O)O",
"C1CCC(C1)CNC(=O)N2CCC(C2)C(=O)O",
"C1CCC(C1)CNC(=O)N2CC(C2)CC(=O)O",
"C1CCC(CC1)C(=O)NNC(=O)C2CCCO2",
"C1CCC(C1)CNC(=O)NC2(CCC2)C(=O... | [
0.1607808619737625,
0.1591542661190033,
0.1591261476278305,
0.1585027277469635,
0.1573954075574875,
0.1573508381843567,
0.15639477968215942,
0.1563907265663147,
0.15605159103870392,
0.15590204298496246,
0.15581762790679932,
0.1556982398033142,
0.15557284653186798,
0.15556959807872772,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,312 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M-H]- | null | null | 239.14012 | 15 | null | null | 4,288 | 8,639 | 0.078326 | C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O | 0.150535 | [
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"C1CCCC(CC1)NC(=O)N2CC(C2)C(=O)O",
"CC1(CCCN1)C(=O)N2CCCC2C(=O)OC",
"C1CCC(CC1)C(=O)NNC(=O)C2CCCO2",
"C1CCC(C1)CNC(=O)N2CCC(C2)C(=O)O",
"C1CCC(C1)NC(=O)N2CCC(C2)CC(=O)O",
"C1CCC(C1)CNC(=O)NC2(CCC2)C(=O)O",
"C1CCC(C1)CNC(=O)N2CC(C2)CC(=O)O",
"C1CCC(CC1)NC(=O)N2CC(C2... | [
0.15053507685661316,
0.14923502504825592,
0.1470106989145279,
0.14690640568733215,
0.14663052558898926,
0.14633139967918396,
0.14627772569656372,
0.1459418535232544,
0.14591534435749054,
0.14581963419914246,
0.1455371379852295,
0.14542081952095032,
0.14520511031150818,
0.1450842171907425,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,313 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M-H]- | null | null | 239.14012 | 20 | null | null | 4,119 | 8,639 | 0.090261 | C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O | 0.157331 | [
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"COC1(CCC1)CC(=O)N2CCC(=NO)CC2",
"C1CCCC(CC1)NC(=O)N2CC(C2)C(=O)O",
"CC(=NC(=O)OC1CCCC1)N2CCOCC2",
"C1CCC(C1)CNC(=O)N2CCC(C2)C(=O)O",
"C1CCC(CC1)C(=O)NNC(=O)C2CCCO2",
"C1CC(OC1)CCC(=O)N2CCC(=NO)CC2",
"CC1(CCCN1)C(=O)N2CCCC2C(=O)OC",
"C1CCC(C1)CNC(=O)N2CC(C2)CC(=O)O... | [
0.1573306769132614,
0.15684309601783752,
0.1556980311870575,
0.15519274771213531,
0.1546585112810135,
0.1544470191001892,
0.15413853526115417,
0.15397758781909943,
0.15378352999687195,
0.15373727679252625,
0.15361972153186798,
0.15353478491306305,
0.15332424640655518,
0.15316718816757202,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,314 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M-H]- | null | null | 239.14012 | 20 | null | null | 4,749 | 8,639 | 0.061865 | CC=CN=C(C)CCNC(=O)CCCC(=O)O | 0.126566 | [
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CCC=CC=COCC(=O)NC(C)C(=O)NC",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"CCCC(C#C)NC(=O)NC(C)C(C)C(=O)O",
"C1CCC(C1)NC(=O)NC2CCCC2C(=O)O"... | [
0.12656599283218384,
0.12454526126384735,
0.12255533784627914,
0.12223422527313232,
0.12067984789609909,
0.12047971040010452,
0.1168610006570816,
0.11676578968763351,
0.1167592704296112,
0.1158982515335083,
0.1155005693435669,
0.11549191176891327,
0.1153656542301178,
0.11530923843383789,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,315 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M-H]- | null | null | 239.14012 | 20 | null | null | 4,751 | 8,639 | 0.059284 | CC=CN=C(C)CCNC(=O)CCCC(=O)O | 0.125363 | [
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CCC=CC=COCC(=O)NC(C)C(=O)NC",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"CCCC(C#C)NC(=O)NC(C)C(C)C(=O)O",
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"C1CCC(C1)NC(=O)NC2CCCC2C(=O)O"... | [
0.12536263465881348,
0.12303343415260315,
0.12114308774471283,
0.1205366998910904,
0.11944018304347992,
0.11860209703445435,
0.11576659977436066,
0.11505947262048721,
0.11483374238014221,
0.11472760140895844,
0.11428749561309814,
0.11418062448501587,
0.11405614763498306,
0.1133049204945564... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,316 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M-H]- | null | null | 239.14012 | 60 | null | null | 4,726 | 8,639 | 0.0654 | CC=CN=C(C)CCNC(=O)CCCC(=O)O | 0.13145 | [
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CCC=CC=COCC(=O)NC(C)C(=O)NC",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CCCC(C#C)NC(=O)NC(C)C(C)C(=O)O",
"CCCC(C#C)NC(=O)N(C)CCCC(=O)O",
"CCCC(C#C)NC(=O)N(C)C(C)(C)C(=O)O",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O"... | [
0.1314500868320465,
0.1292562335729599,
0.12786515057086945,
0.1261148303747177,
0.12280979007482529,
0.1220545619726181,
0.12168854475021362,
0.12160737812519073,
0.12142511457204819,
0.12139942497015,
0.12113755941390991,
0.1210285872220993,
0.1204625815153122,
0.12042489647865295,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,317 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M-H]- | null | null | 239.14012 | 15 | null | null | 4,747 | 8,639 | 0.057622 | CC=CN=C(C)CCNC(=O)CCCC(=O)O | 0.124043 | [
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CCC=CC=COCC(=O)NC(C)C(=O)NC",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"CCCC(C#C)NC(=O)NC(C)C(C)C(=O)O",
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"CCOCC(N(C=C)C(=O)C)N(C=C)C(=O)... | [
0.12404286116361618,
0.12241192907094955,
0.11969088017940521,
0.11874478310346603,
0.11812332272529602,
0.11733214557170868,
0.1144569143652916,
0.11350013315677643,
0.1133883148431778,
0.1132967621088028,
0.1128893792629242,
0.11282455921173096,
0.11266161501407623,
0.11174267530441284,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,318 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M-H]- | null | null | 239.14012 | 20 | null | null | 4,725 | 8,639 | 0.064217 | CC=CN=C(C)CCNC(=O)CCCC(=O)O | 0.129399 | [
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CCC=CC=COCC(=O)NC(C)C(=O)NC",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"CCCC(C#C)NC(=O)NC(C)C(C)C(=O)O",
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"CCOCC(N(C=C)C(=O)C)N(C=C)C(=O)... | [
0.12939883768558502,
0.12636078894138336,
0.12567289173603058,
0.12381318211555481,
0.1236957237124443,
0.12111102044582367,
0.1198691874742508,
0.11961770802736282,
0.11918731033802032,
0.11909163743257523,
0.11904659867286682,
0.11888384073972702,
0.11872896552085876,
0.11835885047912598... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,319 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M-H]- | null | null | 239.14012 | 60 | null | null | 4,726 | 8,639 | 0.065404 | CC=CN=C(C)CCNC(=O)CCCC(=O)O | 0.131445 | [
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CCC=CC=COCC(=O)NC(C)C(=O)NC",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CCCC(C#C)NC(=O)NC(C)C(C)C(=O)O",
"CCCC(C#C)NC(=O)N(C)CCCC(=O)O",
"CCCC(C#C)NC(=O)N(C)C(C)(C)C(=O)O",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O"... | [
0.1314452886581421,
0.12925422191619873,
0.12785959243774414,
0.12611237168312073,
0.12280594557523727,
0.12204968929290771,
0.12168702483177185,
0.12160545587539673,
0.12142599374055862,
0.12139776349067688,
0.12114479392766953,
0.1210264340043068,
0.12045875191688538,
0.1204175353050232,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,320 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M-H]- | null | null | 239.14012 | 15 | null | null | 4,748 | 8,639 | 0.057623 | CC=CN=C(C)CCNC(=O)CCCC(=O)O | 0.124103 | [
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CCC=CC=COCC(=O)NC(C)C(=O)NC",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"CCCC(C#C)NC(=O)NC(C)C(C)C(=O)O",
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"CCOCC(N(C=C)C(=O)C)N(C=C)C(=O)... | [
0.12410323321819305,
0.12238990515470505,
0.1197391077876091,
0.11881477385759354,
0.11817982792854309,
0.1173296570777893,
0.11450778692960739,
0.1135653406381607,
0.11344043165445328,
0.11333721876144409,
0.1129406988620758,
0.11288967728614807,
0.11271482706069946,
0.11182847619056702,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,321 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M-H]- | null | null | 239.14012 | 20 | null | null | 4,725 | 8,639 | 0.064159 | CC=CN=C(C)CCNC(=O)CCCC(=O)O | 0.129455 | [
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CCC=CC=COCC(=O)NC(C)C(=O)NC",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"CCCC(C#C)NC(=O)NC(C)C(C)C(=O)O",
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"CCOCC(N(C=C)C(=O)C)N(C=C)C(=O)... | [
0.1294552981853485,
0.1264282763004303,
0.12571941316127777,
0.12387670576572418,
0.12361235916614532,
0.12103915214538574,
0.1199331283569336,
0.11962513625621796,
0.11924050003290176,
0.11912162601947784,
0.11907391995191574,
0.11893206089735031,
0.1188303679227829,
0.1184186190366745,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,322 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+Cl]- | null | null | 275.11679 | 20 | null | null | 4,776 | 8,639 | 0.052661 | CC=CN=C(C)CCNC(=O)CCCC(=O)O | 0.121418 | [
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"CCC=CC=COCC(=O)NC(C)C(=O)NC",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"CCCC(C#C)NC(=O)NC(C)C(C)C(=O)O",
"CCOCC(N(C=C)C(=O)C)N(C=C)C(=O)C",
"CCCC(C#C)NC(=O)N(C)CC(C)C(=O)O... | [
0.12141793966293335,
0.1203186959028244,
0.11657223105430603,
0.11546196788549423,
0.11487561464309692,
0.11428925395011902,
0.11193917691707611,
0.11042792350053787,
0.11021387577056885,
0.11000324785709381,
0.10988251119852066,
0.10959288477897644,
0.10922148823738098,
0.1087126135826110... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,323 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+Cl]- | null | null | 275.11679 | 20 | null | null | 4,656 | 8,639 | 0.028577 | CCOC(=O)NNC12CCCC(C1)CC(=O)C2 | 0.113353 | [
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"C1CCC(CC1)NC(=O)OC(=O)C2CCCN2",
"CCOC(=O)NNC(=O)CC1CC2CCC1C2",
"C1CCC(C1)NC(=O)NC2(CCCC2)C(=O)O",
"C1CCC(C1)NC(=O)NC2CCCC2C(=O)O",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"C... | [
0.1133534237742424,
0.10316981375217438,
0.09866436570882797,
0.09858518838882446,
0.0954645425081253,
0.09505148231983185,
0.09477811306715012,
0.09447413682937622,
0.09367422014474869,
0.09349197149276733,
0.09339305758476257,
0.09269403666257858,
0.0917513370513916,
0.09154980629682541,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,324 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+Cl]- | null | null | 275.11679 | 60 | null | null | 1,422 | 8,639 | -0.010549 | CCCOCCCNC(=O)C1=CC=C(O1)CN | 0.050498 | [
"CCCOCCCNC(=O)C1=CC=C(O1)CN",
"C1=CC(=CC=C1N)OCCN(CCO)CCO",
"COCCCCCNC(=O)C1=CC=C(O1)CN",
"COCCCOCCOC1=C(C=CN=C1)CN",
"C1=CC(=C(C=C1CNCCO)CNCCO)O",
"COCCOCCOCC1=C(N=CC=C1)CN",
"CCOCOC1=CN=C(C=C1)CNCCOC",
"CC(CCCNCC1=CC=C(N1)C(=O)OC)O",
"CNC1=CC=CC(=N1)COCCOCCOC",
"C1=CC(=C(C=C1N)N)OCC(CCO)CCO",
... | [
0.05049753189086914,
0.04079173505306244,
0.039275605231523514,
0.03898432105779648,
0.03657456859946251,
0.03557419031858444,
0.03552526235580444,
0.03549209609627724,
0.03492550179362297,
0.03480716794729233,
0.03443731367588043,
0.03427070751786232,
0.033304061740636826,
0.0331662893295... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,325 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+Cl]- | null | null | 275.11679 | 15 | null | null | 4,468 | 8,639 | 0.007181 | CCOC(=O)NNC12CCCC(C1)CC(=O)C2 | 0.101364 | [
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"C1CC1N2CCC3(C2)CCN(CC3)OC(=O)O",
"CCOC(=O)NNC(=O)CC1CC2CCC1C2",
"C1CCC(CC1)NC(=O)OC(=O)C2CCCN2",
"CCC(=O)N(C1CC1)C2CCN(CC2)C(=O)O",
"CC1=NOC2(C1)CCN(C2)C(=O)OC(C)(C)C",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"CCOC(=O)NC1CCC2(CC1)CC(=NO2)C",
... | [
0.1013638973236084,
0.10049878060817719,
0.08603116124868393,
0.0819454938173294,
0.0816182792186737,
0.08071702718734741,
0.07980737090110779,
0.07822313159704208,
0.07708492130041122,
0.07630404084920883,
0.07542440295219421,
0.0750303864479065,
0.0750083476305008,
0.07494209706783295,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,326 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+Cl]- | null | null | 275.11679 | 20 | null | null | 1,422 | 8,639 | -0.010549 | CCCOCCCNC(=O)C1=CC=C(O1)CN | 0.050498 | [
"CCCOCCCNC(=O)C1=CC=C(O1)CN",
"C1=CC(=CC=C1N)OCCN(CCO)CCO",
"COCCCCCNC(=O)C1=CC=C(O1)CN",
"COCCCOCCOC1=C(C=CN=C1)CN",
"C1=CC(=C(C=C1CNCCO)CNCCO)O",
"COCCOCCOCC1=C(N=CC=C1)CN",
"CCOCOC1=CN=C(C=C1)CNCCOC",
"CC(CCCNCC1=CC=C(N1)C(=O)OC)O",
"CNC1=CC=CC(=N1)COCCOCCOC",
"C1=CC(=C(C=C1N)N)OCC(CCO)CCO",
... | [
0.05049753189086914,
0.04079173505306244,
0.039275605231523514,
0.03898432105779648,
0.03657456859946251,
0.03557419031858444,
0.03552526235580444,
0.03549209609627724,
0.03492550179362297,
0.03480716794729233,
0.03443731367588043,
0.03427070751786232,
0.033304061740636826,
0.0331662893295... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,327 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H-H2O]+ | null | null | 223.14411 | 20 | null | null | 6,029 | 8,639 | 0.075024 | C1CC(OC1)CCC(=O)NC2CCC(=O)NC2 | 0.135255 | [
"C1CC(OC1)CCC(=O)NC2CCC(=O)NC2",
"C1CCC(C1)OCC(=O)NC2CCCNC2=O",
"C=CC(=O)NCCCOCCCNC(=O)C=C",
"CC=CCNC(=O)NC1(CCCCC1)C(=O)O",
"CN(C1=CCCC1)C(=O)CNCCCC(=O)O",
"CC1=C(OC(=N1)CNCCCCCC(=O)O)C",
"CCCCCCOCC1=CC(=CO1)C(=O)NN",
"COCCNCC1=CC=CN(C1=O)CCOC",
"C=CCN(C1CC1)C(=O)NCCCCC(=O)O",
"C1CCOC(C1)CC(=O)NC... | [
0.1352546215057373,
0.13377442955970764,
0.13258494436740875,
0.1320192515850067,
0.1317216157913208,
0.13107313215732574,
0.130793958902359,
0.1302052140235901,
0.12898273766040802,
0.12874150276184082,
0.12817148864269257,
0.12814337015151978,
0.12797418236732483,
0.1276707798242569,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,328 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H-H2O]+ | null | null | 223.14411 | 20 | null | null | 6,231 | 8,639 | 0.081942 | C1CCC(C1)OCC(=O)NC2CCCNC2=O | 0.148905 | [
"C1CCC(C1)OCC(=O)NC2CCCNC2=O",
"C1CC(OC1)CCC(=O)NC2CCC(=O)NC2",
"C=CC(=O)NCCCOCCCNC(=O)C=C",
"CN(C1=CCCC1)C(=O)CNCCCC(=O)O",
"C1CCOC(C1)CC(=O)NC2CCC(=O)NC2",
"CC1CCN(CC1)C(=O)CCN2CCOC2=O",
"C1CCOC(C1)CNC(=O)C2CCC(=O)NC2",
"COCCNCC1=CC=CN(C1=O)CCOC",
"C1CCCN(CC1)C(=O)CNC2CCOC2=O",
"C1CCN(C(=O)C1)CO... | [
0.1489054411649704,
0.14447921514511108,
0.14254574477672577,
0.1410556137561798,
0.14013877511024475,
0.13972361385822296,
0.13883128762245178,
0.1385984718799591,
0.1383870542049408,
0.1373046636581421,
0.13551011681556702,
0.13542279601097107,
0.13484995067119598,
0.13470299541950226,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,329 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H-H2O]+ | null | null | 223.14411 | 60 | null | null | 5,867 | 8,639 | 0.089532 | CN(C1=CCCC1)C(=O)CNCCCC(=O)O | 0.1622 | [
"CN(C1=CCCC1)C(=O)CNCCCC(=O)O",
"COCCNCC1=CC=CN(C1=O)CCOC",
"CC1=C(OC(=N1)CNCCCCCC(=O)O)C",
"COCCNCC1=CC=CN1CCC(=O)OC",
"C=CC(=O)NCCCOCCCNC(=O)C=C",
"COCCNCC1=CN(C=C1)CCC(=O)OC",
"C1CCC(C1)OCC(=O)NC2CCCNC2=O",
"CC1=CC(=NN1CCOCCCCC(=O)O)C",
"CC1=C(C(=NO1)C)CNCCCCCC(=O)O",
"CCOCCCNCC1=CC=C(N1)C(=O)O... | [
0.16220039129257202,
0.16054031252861023,
0.15871617197990417,
0.1564464420080185,
0.1560671478509903,
0.15508735179901123,
0.15477611124515533,
0.15401889383792877,
0.15282590687274933,
0.15264269709587097,
0.15255391597747803,
0.15252907574176788,
0.15133211016654968,
0.15108546614646912... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,330 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H-H2O]+ | null | null | 223.14411 | 30 | null | null | 6,693 | 8,639 | 0.08729 | C1CCC(C1)OCC(=O)NC2CCCNC2=O | 0.160894 | [
"C1CCC(C1)OCC(=O)NC2CCCNC2=O",
"CC1CCN(CC1)C(=O)CCN2CCOC2=O",
"C1CCN(C(=O)C1)COCN2CCCCC2=O",
"C1CCCN(CC1)C(=O)CNC2CCOC2=O",
"C1CCCN(CC1)C(=O)CCN2CCOC2=O",
"C1CCOC(C1)CC(=O)NC2CCC(=O)NC2",
"C1CCOC(C1)CNC(=O)C2CCC(=O)NC2",
"CC1CCCN(C1)C(=O)CCN2CCOC2=O",
"C=CC(=O)NCCCOCCCNC(=O)C=C",
"C1CC(=O)N(C1)CCO... | [
0.16089405119419098,
0.1569543033838272,
0.15329387784004211,
0.15289956331253052,
0.15260440111160278,
0.15226352214813232,
0.15217804908752441,
0.1508697271347046,
0.15024015307426453,
0.14994442462921143,
0.14990514516830444,
0.14807811379432678,
0.14777308702468872,
0.1470041424036026,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,331 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H-H2O]+ | null | null | 223.14411 | 20 | null | null | 5,238 | 8,639 | 0.078756 | C1CCC(C1)OCC(=O)NC2CCCNC2=O | 0.140859 | [
"C1CCC(C1)OCC(=O)NC2CCCNC2=O",
"C1CCOC(C1)CNC(=O)C2CCC(=O)NC2",
"C1CCOC(C1)CC(=O)NC2CCC(=O)NC2",
"C1CCN(C(=O)C1)COCN2CCCCC2=O",
"CC1CCN(CC1)C(=O)CCN2CCOC2=O",
"C1CC(OC1)CCC(=O)NC2CCC(=O)NC2",
"C1CCCN(CC1)C(=O)CNC2CCOC2=O",
"C1CCC(C1)NC(=O)NC(CC(=O)O)C2CC2",
"C1CCC(C1)(CNC(=O)C2CCC(=O)NC2)O",
"CCC=... | [
0.14085878431797028,
0.13511693477630615,
0.1350528746843338,
0.13490964472293854,
0.13361985981464386,
0.13360926508903503,
0.13310132920742035,
0.13267779350280762,
0.13222169876098633,
0.1316017061471939,
0.130769282579422,
0.13074025511741638,
0.12973171472549438,
0.12936578691005707,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,332 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H]+ | null | null | 241.15467 | 20 | null | null | 4,957 | 8,639 | 0.048278 | CCOC(=O)ON1CC2CC3CCCN3C2C1 | 0.118461 | [
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"C1CC2CN(CC1O2)CCC3CN(C3)C(=O)O",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"C1CC2C(CCN2C1)N3CCOCC3C(=O)O",
"C1CN2CCC1C(C2)NC(=O)CCCC(=O)O",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"C1CCN(C(C1)C2OCCO2)C(=O)NC3CC3",
"C1CC(=O)N(C1)CCOCCN2CCCC2=O",
"C1CC2C... | [
0.11846069991588593,
0.11287359893321991,
0.11197410523891449,
0.1117602065205574,
0.11070797592401505,
0.1106845960021019,
0.10960479825735092,
0.10937081277370453,
0.1088191494345665,
0.10826883465051651,
0.1079769879579544,
0.10737912356853485,
0.10681174695491791,
0.1067248061299324,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,333 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H]+ | null | null | 241.15467 | 20 | null | null | 5,375 | 8,639 | 0.05008 | CCOC(=O)ON1CC2CC3CCCN3C2C1 | 0.118564 | [
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"C1CN2CCC1C(C2)NC(=O)CCCC(=O)O",
"C1CCCN(CC1)C(=O)CCN2CCOC2=O",
"C1CC(=O)N(C1)CCOCCN2CCCC2=O",
"CCOC(=O)C(=O)NC1CCCN(C1)C2CC2",
"CC1CCCN(C1)C(=O)CCN2CCOC2=O",
"CN(CCOCCN(C... | [
0.1185639351606369,
0.11735126376152039,
0.11657758802175522,
0.11555521190166473,
0.11438213288784027,
0.11341387033462524,
0.11285588145256042,
0.11273473501205444,
0.1121135801076889,
0.11207296699285507,
0.11189211159944534,
0.11146172136068344,
0.1111946776509285,
0.11108212172985077,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,334 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H]+ | null | null | 241.15467 | 60 | null | null | 5,403 | 8,639 | 0.06619 | C1CCCN(CC1)C(=O)CCN2CCOC2=O | 0.134512 | [
"C1CCCN(CC1)C(=O)CCN2CCOC2=O",
"CC1CCCN(C1)C(=O)CCN2CCOC2=O",
"CC1CCN(CC1)C(=O)CCN2CCOC2=O",
"C1CC(=O)N(C1)CCOCCN2CCCC2=O",
"C1CCC(C1)OCC(=O)NC2CCCNC2=O",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"CCOC(=O)C(=O)NC1CCCN(C1)C2CC2",
"C1CCOC(C1)CC(=O)N2CCCNC(=O)C2",
"C1CN2CCC1C(C2)NC(=O)CCCC(=O)O",
"CN1CCCC1C(... | [
0.134511798620224,
0.13434618711471558,
0.13340328633785248,
0.13286414742469788,
0.13161230087280273,
0.12986856698989868,
0.12945085763931274,
0.12912921607494354,
0.12874147295951843,
0.12847156822681427,
0.12829193472862244,
0.12827837467193604,
0.1281816065311432,
0.1279578059911728,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,335 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H]+ | null | null | 241.15467 | 30 | null | null | 5,977 | 8,639 | 0.043642 | CC=CN=C(C)CCNC(=O)CCCC(=O)O | 0.12048 | [
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CN(CCOCCN(C)C(=O)C=C)C(=O)C=C",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CCC=CC=COCC(=O)NC(C)C(=O)NC",
"CC(=C)C(=O)N(CCN(C)C)C=C(C)C(=O)O",
"CC(=C)C(=O)N(CCCN(C)C)C=CC(=O)O"... | [
0.12047990411520004,
0.11448520421981812,
0.11374643445014954,
0.11288771033287048,
0.11283664405345917,
0.11171279847621918,
0.1111895740032196,
0.11029094457626343,
0.10998798906803131,
0.10988864302635193,
0.10928774625062943,
0.10919131338596344,
0.10845187306404114,
0.1084213703870773... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,336 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H]+ | null | null | 241.15467 | 20 | null | null | 5,511 | 8,639 | 0.028516 | CCOC(=O)ON1CC2CC3CCCN3C2C1 | 0.112967 | [
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"CCCC(C#C)NC(=O)NC(C)C(C)C(=O)O",
"CN(CCOCCN(C)C(=O)C=C)C(=O)C=C",
"C1CN2CCC1C(C2)NC(=O)CCCC(=O)O",
"C1CC2C(CCN2C1)N3CCOCC3C(=O)O",
... | [
0.11296723037958145,
0.10791056603193283,
0.10487419366836548,
0.0985725149512291,
0.09846268594264984,
0.09764483571052551,
0.09679940342903137,
0.09658445417881012,
0.09636126458644867,
0.09604238718748093,
0.09595786780118942,
0.09557907283306122,
0.09529423713684082,
0.0948870480060577... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,337 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H]+ | null | null | 241.15467 | 60 | null | null | 5,436 | 8,639 | 0.067097 | C1CCCN(CC1)C(=O)CCN2CCOC2=O | 0.134946 | [
"C1CCCN(CC1)C(=O)CCN2CCOC2=O",
"CC1CCCN(C1)C(=O)CCN2CCOC2=O",
"CC1CCN(CC1)C(=O)CCN2CCOC2=O",
"C1CC(=O)N(C1)CCOCCN2CCCC2=O",
"C1CCC(C1)OCC(=O)NC2CCCNC2=O",
"C1CC2C(CCN2C1)NC(=O)CCCC(=O)O",
"C1CCOC(C1)CC(=O)N2CCCNC(=O)C2",
"C1CCOC(C1)CNC(=O)C2CCC(=O)NC2",
"C1CCN(C(=O)C1)COCN2CCCCC2=O",
"CN1CCCC1C(=O... | [
0.13494589924812317,
0.13450740277767181,
0.1342012733221054,
0.13333630561828613,
0.13301092386245728,
0.13039158284664154,
0.1298253834247589,
0.12955743074417114,
0.12931866943836212,
0.12863415479660034,
0.12858349084854126,
0.1282619833946228,
0.12808306515216827,
0.12807077169418335,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,338 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H]+ | null | null | 241.15467 | 30 | null | null | 5,979 | 8,639 | 0.044844 | CC=CN=C(C)CCNC(=O)CCCC(=O)O | 0.121934 | [
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CN(CCOCCN(C)C(=O)C=C)C(=O)C=C",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"CCC=CC=COCC(=O)NC(C)C(=O)NC",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"CC(=C)C(=O)N(CCN(C)C)C=C(C)C(=O)O",
"CC(=C)C(=O)N(CCCN(C)C)C=CC(=O)O"... | [
0.121933713555336,
0.11593112349510193,
0.11513745784759521,
0.1143859252333641,
0.11298049986362457,
0.11208526045084,
0.1118905171751976,
0.11153863370418549,
0.11111363768577576,
0.1108817607164383,
0.11044197529554367,
0.11043742299079895,
0.11003892868757248,
0.10925828665494919,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,339 | test | O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 | [M+H]+ | null | null | 241.15467 | 20 | null | null | 5,553 | 8,639 | 0.029624 | CCOC(=O)ON1CC2CC3CCCN3C2C1 | 0.112579 | [
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"CCOC(=O)NNC12CCCC(C1)CC(=O)C2",
"CC=CN=C(C)CCNC(=O)CCCC(=O)O",
"CC(=CN(CCCN(C)C)C(=O)C=C)C(=O)O",
"CCC=C(C)C(=O)N(C)C(C)C(=O)NC(=O)C",
"CCCC(C#C)NC(=O)NC(C)C(C)C(=O)O",
"CN(CCOCCN(C)C(=O)C=C)C(=O)C=C",
"CC=CC=C(C)N(C)C(=O)C(CC(=O)O)NC",
"C1CN2CCC1C(C2)NC(=O)CCCC(=O)O",... | [
0.11257930099964142,
0.10807077586650848,
0.10655349493026733,
0.10034653544425964,
0.1001841127872467,
0.09930884838104248,
0.09848090261220932,
0.09763147681951523,
0.0974094569683075,
0.0969930961728096,
0.09691651165485382,
0.09676970541477203,
0.09668907523155212,
0.09612108021974564,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,340 | test | CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 | [M+H-H2O]+ | null | null | 223.14411 | 20 | null | null | 3,506 | 8,639 | 0.047972 | CONC(=O)NC1C2CCOC2C13CCCC3 | 0.127657 | [
"CONC(=O)NC1C2CCOC2C13CCCC3",
"C1CC2CN(CC1O2)CCC3CN(C3)C(=O)O",
"C1CC2(CCC1O2)CN3CCC(C3)NC(=O)O",
"C1CC(C1)(CC(=O)O)NC(=O)CC2CCNC2",
"C1C(CN1C(=O)O)CCN2CC3COCC3C2",
"C1CC(C1)(C(=O)O)NC(=O)CCC2CCNC2",
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"C1CC2C(C1)OCCN2C(=O)C3CNCCO3",
"C1CCC(C1)(CC(=O)O)NC(=O)CC2CNC2",
"... | [
0.12765726447105408,
0.12394474446773529,
0.1190916895866394,
0.11653696745634079,
0.11590493470430374,
0.11555151641368866,
0.1150546446442604,
0.1143425703048706,
0.11403162032365799,
0.11393832415342331,
0.11182133853435516,
0.11141480505466461,
0.11113947629928589,
0.11104190349578857,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,341 | test | CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 | [M+H-H2O]+ | null | null | 223.14411 | 20 | null | null | 3,585 | 8,639 | 0.040362 | CONC(=O)NC1C2CCOC2C13CCCC3 | 0.121909 | [
"CONC(=O)NC1C2CCOC2C13CCCC3",
"C1CC2CN(CC1O2)CCC3CN(C3)C(=O)O",
"C1CC2(CCC1O2)CN3CCC(C3)NC(=O)O",
"C1C(CN1C(=O)O)CCN2CC3COCC3C2",
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"C1CC1N2CCC3(C2)CCN(CC3)OC(=O)O",
"C1CC(C1)(CC(=O)O)NC(=O)CC2CCNC2",
"C1CC1OC(=O)N2C3CCC2CN(C3)CCO",
"C1CC1C2C(CCO2)NC(=O)C3CNCCO3",
"C1CC... | [
0.12190917879343033,
0.12088405340909958,
0.11617398262023926,
0.11370012164115906,
0.11250166594982147,
0.11015600711107254,
0.10993440449237823,
0.10980100184679031,
0.10943885147571564,
0.10932762175798416,
0.10900479555130005,
0.10792795568704605,
0.10670660436153412,
0.106622412800788... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,342 | test | CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 | [M+H-H2O]+ | null | null | 223.14411 | 60 | null | null | 4,976 | 8,639 | 0.018264 | C1CC1CNC(=O)COC2CCC(=NO)CC2 | 0.093419 | [
"C1CC1CNC(=O)COC2CCC(=NO)CC2",
"C1CC(N(C1)NC2CCC(CC2)C(=O)O)C=O",
"C=C(CNCC1CN2CCCC2CO1)C(=O)O",
"CC1COC(C2(C1C(C2=O)(C)CO)N=N)(C)C",
"CN(C1CC1)C(=O)COC2CCC(=NO)CC2",
"CC(C)(C)OC(=O)N1CC2CC(CC2C1)N=O",
"CC(C)(C)OC(=O)N1C2CCC1CC(C2)N=O",
"C1CCC(CC1)(C=O)NC(=O)N2CCOCC2",
"C1CCN(C1)C(=O)COC2CCC(=NO)CC2... | [
0.09341941028833389,
0.08887225389480591,
0.08840376138687134,
0.08804942667484283,
0.08606202900409698,
0.08536194264888763,
0.08413510024547577,
0.08409413695335388,
0.0831666812300682,
0.08186017721891403,
0.08166295289993286,
0.08012600243091583,
0.08007009327411652,
0.0791786909103393... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,343 | test | CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 | [M+H-H2O]+ | null | null | 223.14411 | 30 | null | null | 5,895 | 8,639 | 0.056512 | CC1CCCN(C1)C(=O)CCN2CCOC2=O | 0.141033 | [
"CC1CCCN(C1)C(=O)CCN2CCOC2=O",
"C1CCCN(CC1)C(=O)CCN2CCOC2=O",
"C1CCC(CC1)NC(=O)CCN2CCOC2=O",
"CC1CCN(CC1)C(=O)CCN2CCOC2=O",
"C1CC(C1)(C(=O)O)NC(=O)CCC2CCNC2",
"C1CC(C1)(CC(=O)O)NC(=O)CC2CCNC2",
"C1CCC(C1)(CC(=O)O)NC(=O)CC2CNC2",
"CCOC(=O)CNC(=O)NCC1(CC1)C2CC2",
"C1CCC(C1)OCC(=O)NC2CCCNC2=O",
"CCC(... | [
0.14103323221206665,
0.13922759890556335,
0.13718676567077637,
0.13662947714328766,
0.13382944464683533,
0.13284316658973694,
0.13207800686359406,
0.13121381402015686,
0.12971514463424683,
0.12951338291168213,
0.1290552020072937,
0.1289825141429901,
0.12878483533859253,
0.12827317416667938... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,344 | test | CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 | [M+H-H2O]+ | null | null | 223.14411 | 20 | null | null | 3,998 | 8,639 | 0.034474 | CONC(=O)NC1C2CCOC2C13CCCC3 | 0.12325 | [
"CONC(=O)NC1C2CCOC2C13CCCC3",
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"C1CCC(CC1)NC(=O)OC(=O)C2CCCN2",
"C1CC(C1)(C(=O)O)NC(=O)CCC2CCNC2",
"C1CC1C2C(CCO2)NC(=O)C3CNCCO3",
"C1CCC(C1)(C(=O)O)NC(=O)CC2CCCN2",
"C1CC2(CCC1O2)CN3CCC(C3)NC(=O)O",
"C1CC1N2CCC3(C2)CCN(CC3)OC(=O)O",
"C1CC(C1)(CC(=O)O)NC(=O)CC2CCNC2",
... | [
0.12324950098991394,
0.11670494079589844,
0.11580453813076019,
0.11403756588697433,
0.11344598978757858,
0.11284828186035156,
0.11244198679924011,
0.11236682534217834,
0.11191140115261078,
0.11166579276323318,
0.11025258898735046,
0.1101309210062027,
0.10856287181377411,
0.1064344644546508... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,345 | test | CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 | [M+H]+ | null | null | 241.15467 | 20 | null | null | 3,261 | 8,639 | 0.039021 | CONC(=O)NC1C2CCOC2C13CCCC3 | 0.13819 | [
"CONC(=O)NC1C2CCOC2C13CCCC3",
"C1CC2CN(CC1O2)CCC3CN(C3)C(=O)O",
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"C1CC2(CCC1O2)CN3CCC(C3)NC(=O)O",
"C1CC1OC(=O)N2C3CCC2CN(C3)CCO",
"CCC(C1=NC(=NO1)CC2CCOC2)C(C)O",
"C1CC2C(C1)OCCN2C(=O)C3CNCCO3",
"CC(C)(C)C(CC1=NC(=NO1)C2CCOC2)O",
"CC(C)CC(CC1=NC(=NO1)C2CCOC2)O",
"CCCC... | [
0.13818968832492828,
0.12082663178443909,
0.11801019310951233,
0.11698439717292786,
0.11632781475782394,
0.1160753071308136,
0.11461759358644485,
0.11407839506864548,
0.11360106617212296,
0.1117699146270752,
0.11147260665893555,
0.1113029420375824,
0.11006590723991394,
0.10993190109729767,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,346 | test | CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 | [M+H]+ | null | null | 241.15467 | 20 | null | null | 3,175 | 8,639 | 0.034253 | CONC(=O)NC1C2CCOC2C13CCCC3 | 0.134327 | [
"CONC(=O)NC1C2CCOC2C13CCCC3",
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"C1CC2CN(CC1O2)CCC3CN(C3)C(=O)O",
"C1CC2(CCC1O2)CN3CCC(C3)NC(=O)O",
"C1CC1OC(=O)N2C3CCC2CN(C3)CCO",
"C1CC2C(C1)OCCN2C(=O)C3CNCCO3",
"C1CC1C2C(CCO2)NC(=O)C3CNCCO3",
"CCC(C1=NC(=NO1)CC2CCOC2)C(C)O",
"C1CC1N2CCC3(C2)CCN(CC3)OC(=O)O",
"C1CC2(... | [
0.13432666659355164,
0.11818499863147736,
0.11810454726219177,
0.11384451389312744,
0.11371900886297226,
0.11215848475694656,
0.10932688415050507,
0.10904689878225327,
0.1082366481423378,
0.10741947591304779,
0.10661862790584564,
0.10555364191532135,
0.10491466522216797,
0.1044585555791854... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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