sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
505,147 | test | Cc1nnc(-c2ccc(C(=O)O)cc2)cc1 | [M+H]+ | null | null | 215.0815 | 60 | null | null | 3,130 | 4,303 | 0.104071 | C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N | 0.165352 | [
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1C2=C3C(=CC=C2)OC=CN3C=C1C(=O)N",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1=CC=C2C(=C1)C3=C(N2)N(C=C3)CC(=O)O",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC2=C3C(=CC(O3)CC(=O)N)N=C2C=C1",
"C1=COC(=C1)CC2=NC3=C(O2)C=CC(=C3)N",
"C1=COC(=C1)N2C=NC3=C2C=CC(=C3)CO"... | [
0.16535235941410065,
0.1644720435142517,
0.1623963862657547,
0.16220632195472717,
0.16195744276046753,
0.160989448428154,
0.16035771369934082,
0.1597747504711151,
0.15976759791374207,
0.1588909775018692,
0.15860560536384583,
0.1584782898426056,
0.1583758294582367,
0.15833690762519836,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,148 | test | Cc1nnc(-c2ccc(C(=O)O)cc2)cc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 876 | 4,303 | 0.050386 | C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N | 0.078559 | [
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"CC1=CC(=O)N2N1C(=O)CC3=CC=CC=C32",
"C1=CC=C(C=C1)C(=O)CC(=O)N2C=CN=C2",
"C1C(N2C(=CN=C2O1)C=O)C3=CC=CC=C3",
"C1CC(C1)(C2=C3C(=CC=C2)N=CO3)N=C=O",
"C1=CC=C(C=C1)C(=O)CN2C(=O)C=CC=N2",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1CN(C(=O)C2=C1C3=CC=CC=C3N2)C=O",
"C... | [
0.07855948060750961,
0.0763360783457756,
0.07526721805334091,
0.07442782819271088,
0.0741797387599945,
0.07405196130275726,
0.07379154115915298,
0.07294191420078278,
0.0728984996676445,
0.0726940929889679,
0.0722530260682106,
0.0720025897026062,
0.07170236855745316,
0.0709521695971489,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,149 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 4,014 | 4,303 | 0.080229 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.164914 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1C(=CC2=C(O1)C=CC(=C2)O)N3C=CN=C3",
"C1C2=C3C(=CC=C2)OC=CN3C=C1C(=O)N",
"C1=COC(=C1)N2C=NC3=C2C=CC(=C3)CO",
"C1C2=C3C(=CC=C2)NC=CN3C=C1C(=O)O",
"C1C(=NC2=C(O1)C=CC(=C2)N)C3=CC=CO3",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"... | [
0.16491444408893585,
0.16054674983024597,
0.15984511375427246,
0.15976521372795105,
0.15936368703842163,
0.1563936471939087,
0.15635378658771515,
0.15561896562576294,
0.1552199125289917,
0.1551891416311264,
0.1551002711057663,
0.15480723977088928,
0.15438783168792725,
0.1543484479188919,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,150 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 4,012 | 4,303 | 0.05113 | C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N | 0.159279 | [
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C2C(=C1)C=CC3=C2ONC3C(=O)N",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)O",
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1=CC2=C(C=C1N)OC3=C(O2)C=CC(=C3)N",
"C1=CC=C2C(=C1)OC3=C(C=CC(=C3O2)N)N"... | [
0.1592785269021988,
0.15838199853897095,
0.15782883763313293,
0.15771132707595825,
0.15636932849884033,
0.15527786314487457,
0.15300501883029938,
0.15267476439476013,
0.15250879526138306,
0.15239503979682922,
0.15127302706241608,
0.15042075514793396,
0.14985661208629608,
0.1498537361621856... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,151 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M+H]+ | null | null | 215.0815 | 60 | null | null | 3,949 | 4,303 | 0.068155 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.141721 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1C2=C(CN1C(=O)C3=COC=C3)N=CC=C2",
"C1=CC=C(C=C1)C=NNC(=O)C2=COC=C2",
"C=CC(=O)OC1=CC=NN1C2=CC=CC=C2",
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1=CC=C(C=C1)C(=O)ON2C=CC=CC2=N",
"C1=CC=C(C=C1)C(=O)NN2C=CC=CC2=O",
"C1C2=C3C(=CC=C2)OC=C... | [
0.14172130823135376,
0.13461314141750336,
0.1307656168937683,
0.13071483373641968,
0.12996938824653625,
0.12839864194393158,
0.12830820679664612,
0.12743952870368958,
0.12678322196006775,
0.1267768293619156,
0.12652035057544708,
0.1255454123020172,
0.1254928708076477,
0.12531857192516327,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,152 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 3,152 | 4,303 | 0.040561 | C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N | 0.093239 | [
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"CC1=CC(=O)N2N1C(=O)CC3=CC=CC=C32",
"C1=CC=C2C(=C1)NC(=O)C3N2C=CC=CO3",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)O",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1CC(C1)(C2=C3C(=CC=C2)N=CO3)N=C=O",
"C1=CC=C2C(=C1)C=C3C(C3=N2)COC(=O)N",
... | [
0.09323868900537491,
0.09129349887371063,
0.09045997262001038,
0.08786892890930176,
0.08782218396663666,
0.08613449335098267,
0.08611251413822174,
0.08514720946550369,
0.08462591469287872,
0.08454926311969757,
0.08428572863340378,
0.08387932926416397,
0.08360902965068817,
0.083437919616699... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,153 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M+H]+ | null | null | 215.0815 | 45 | null | null | 4,032 | 4,303 | 0.037088 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.142504 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3)N)N",
"C1C(=NC2=C(O1)C=CC(=C2)N)C3=CC=CO3",
"C1C(=CC2=C(O1)C=CC(=C2)O)N3C=CN=C3",
"C1=COC(=C1)N2C=NC3=C2C=CC(=C3)CO",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O... | [
0.1425042599439621,
0.14076432585716248,
0.1354624330997467,
0.13342535495758057,
0.13236328959465027,
0.13210731744766235,
0.13118860125541687,
0.13059568405151367,
0.13034290075302124,
0.1302059292793274,
0.12964817881584167,
0.1286102533340454,
0.1285872459411621,
0.12849761545658112,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,154 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M+H]+ | null | null | 215.0815 | 60 | null | null | 3,946 | 4,303 | 0.068473 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.141563 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1C2=C(CN1C(=O)C3=COC=C3)N=CC=C2",
"C1=CC=C(C=C1)C=NNC(=O)C2=COC=C2",
"C=CC(=O)OC1=CC=NN1C2=CC=CC=C2",
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1=CC=C(C=C1)C(=O)ON2C=CC=CC2=N",
"C1=CC=C(C=C1)C(=O)NN2C=CC=CC2=O",
"C1CN(C=C1)N2C(=O)C3=... | [
0.14156341552734375,
0.13468317687511444,
0.13080628216266632,
0.13071781396865845,
0.1300169825553894,
0.12856431305408478,
0.12821562588214874,
0.1273937225341797,
0.12690286338329315,
0.1268170028924942,
0.12648123502731323,
0.1254698932170868,
0.12545616924762726,
0.12538331747055054,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,155 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 3,090 | 4,303 | 0.041146 | C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N | 0.093274 | [
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"CC1=CC(=O)N2N1C(=O)CC3=CC=CC=C32",
"C1=CC=C2C(=C1)NC(=O)C3N2C=CC=CO3",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)O",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1CC(C1)(C2=C3C(=CC=C2)N=CO3)N=C=O",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1=CC=C2C(=C1)C=C3C(C3=N2)COC(=O)N",
... | [
0.09327390789985657,
0.09134098887443542,
0.09031318128108978,
0.08791439235210419,
0.08788475394248962,
0.0868157297372818,
0.08594392240047455,
0.08535764366388321,
0.08469856530427933,
0.08425834774971008,
0.08401522040367126,
0.08387729525566101,
0.08378659188747406,
0.0836060643196106... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,156 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M+H]+ | null | null | 215.0815 | 45 | null | null | 4,032 | 4,303 | 0.037751 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.141797 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3)N)N",
"C1C(=NC2=C(O1)C=CC(=C2)N)C3=CC=CO3",
"C1C(=CC2=C(O1)C=CC(=C2)O)N3C=CN=C3",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=COC(=C1)N2C=NC3=C2C=CC(=C3)CO... | [
0.14179745316505432,
0.1407858431339264,
0.13555839657783508,
0.1334400326013565,
0.1323385387659073,
0.132158100605011,
0.1310070902109146,
0.13094645738601685,
0.13038772344589233,
0.13011309504508972,
0.12979581952095032,
0.12868431210517883,
0.12862786650657654,
0.12838681042194366,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,157 | test | Nc1c(-c2ccccc2)cc(C(=O)O)cn1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 3,599 | 4,303 | 0.100029 | C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3 | 0.153676 | [
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1C2=C3C(=CC=C2)OC=CN3C=C1C(=O)N",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1CN(C2=CC=CC=C2C3=C1C=NO3)C=O",
"C1C(=CC2=C(O1)C=CC(=C2)O)N3C=CN=C3",
"C1=CC(=C2C(=C1)N3C=CNC3=CO2)CC=O",
"C1C2=C3C(=... | [
0.15367580950260162,
0.15250562131404877,
0.15193255245685577,
0.15192130208015442,
0.1513439416885376,
0.15074816346168518,
0.14898978173732758,
0.14885270595550537,
0.14875707030296326,
0.14864854514598846,
0.14854201674461365,
0.14826157689094543,
0.14773035049438477,
0.1476777046918869... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,158 | test | Nc1c(-c2ccccc2)cc(C(=O)O)cn1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 3,532 | 4,303 | 0.092079 | C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O | 0.172575 | [
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)O",
"C1=CC=C2C(=C1)C=CC3=C2ONC3C(=O)N",
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1=CC2=C3C(=CC(O3)CC(=O)N)N=C2C=C1",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1=CC=C2C(=C1)C3=C(N2)N(C=C3)CC(=O)... | [
0.17257454991340637,
0.1720314919948578,
0.17183321714401245,
0.171439066529274,
0.17143456637859344,
0.16901059448719025,
0.1679779589176178,
0.16774418950080872,
0.1657164990901947,
0.1649949848651886,
0.16449996829032898,
0.16435302793979645,
0.16422045230865479,
0.16387346386909485,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,159 | test | Nc1c(-c2ccccc2)cc(C(=O)O)cn1 | [M+H]+ | null | null | 215.0815 | 60 | null | null | 3,819 | 4,303 | 0.088453 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.152075 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1C2=C3C(=CC=C2)OC=CN3C=C1C(=O)N",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1C2=C3C(=CC=C2)NC=CN3C=C1C(=O)O",
"C1C2=C(CN1C(=O)C3=COC=C3)N=CC=C2",
"C1C(=CC2=C(O1)C=CC(=C2)O)N3C=CN=C3",
"C1CN(C2=... | [
0.15207460522651672,
0.1500921994447708,
0.1480606645345688,
0.14772328734397888,
0.1469574272632599,
0.1464988887310028,
0.1464443802833557,
0.1444411426782608,
0.14438241720199585,
0.1438063532114029,
0.14346343278884888,
0.14335647225379944,
0.143174409866333,
0.14287255704402924,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,160 | test | Nc1c(-c2ccccc2)cc(C(=O)O)cn1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 7 | 4,303 | 0.071031 | C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N | 0.075254 | [
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"C1=CC=C(C=C1)C(=O)CC(=O)N2C=CN=C2",
"CC1=CC(=O)N2N1C(=O)CC3=CC=CC=C32",
"C1=CC=C(C=C1)C(=O)CN2C(=O)C=CC=N2",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1C(N2C(=CN=C2O1)C=O)C3=CC=CC=C3",
"Nc1c(-c2ccccc2)cc(C(=O)O)cn1",
"C1=CC=C(C=C1)NC(=O)C2C=CC(=O)N=C2",
"C1=CC=... | [
0.07525408267974854,
0.07340120524168015,
0.07322067022323608,
0.072178915143013,
0.07129079103469849,
0.07104434072971344,
0.07103130221366882,
0.07079726457595825,
0.0699271410703659,
0.06986895203590393,
0.06967790424823761,
0.06959445029497147,
0.06932497024536133,
0.068851038813591,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,161 | test | Nc1c(-c2ccccc2)cc(C(=O)O)cn1 | [M+H]+ | null | null | 215.0815 | 45 | null | null | 2,522 | 4,303 | 0.078834 | C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3 | 0.12672 | [
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC2=C3C(=CC(O3)CC(=O)N)N=C2C=C1",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)O",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1CC(C1)(C2=C3C(=CC=C2)N=CO3)N=C=O",
"C1CN(C2=CC=CC=C2C3=C1C=NO3)C=O",
... | [
0.12671978771686554,
0.1264331191778183,
0.125789612531662,
0.12531554698944092,
0.12517724931240082,
0.1249658465385437,
0.12354227155447006,
0.12294581532478333,
0.12280973792076111,
0.12261242419481277,
0.12204378843307495,
0.12182773649692535,
0.12164469063282013,
0.12115111202001572,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,162 | test | Nc1c(-c2ccccc2)cc(C(=O)O)cn1 | [M+H]+ | null | null | 215.0815 | 60 | null | null | 3,829 | 4,303 | 0.087559 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.152044 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1C2=C3C(=CC=C2)OC=CN3C=C1C(=O)N",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1C2=C3C(=CC=C2)NC=CN3C=C1C(=O)O",
"C1C2=C(CN1C(=O)C3=COC=C3)N=CC=C2",
"C1C(=CC2=C(O1)C=CC(=C2)O)N3C=CN=C3",
"C1CN(C2=... | [
0.15204429626464844,
0.14964234828948975,
0.147768035531044,
0.1475110501050949,
0.1465444713830948,
0.14619675278663635,
0.14603635668754578,
0.14418138563632965,
0.14399588108062744,
0.14328908920288086,
0.14309975504875183,
0.143000990152359,
0.14299488067626953,
0.14246100187301636,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,163 | test | Nc1c(-c2ccccc2)cc(C(=O)O)cn1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 6 | 4,303 | 0.070492 | C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N | 0.074803 | [
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"CC1=CC(=O)N2N1C(=O)CC3=CC=CC=C32",
"C1=CC=C(C=C1)C(=O)CC(=O)N2C=CN=C2",
"C1=CC=C(C=C1)C(=O)CN2C(=O)C=CC=N2",
"C1C(N2C(=CN=C2O1)C=O)C3=CC=CC=C3",
"Nc1c(-c2ccccc2)cc(C(=O)O)cn1",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1=CC=C(C=C1)NC(=O)C2C=CC(=O)N=C2",
"C1CC(C... | [
0.07480261474847794,
0.07283072173595428,
0.07248784601688385,
0.0713765099644661,
0.07067085802555084,
0.07049247622489929,
0.07047437876462936,
0.07000669836997986,
0.0695759654045105,
0.06924185156822205,
0.06919261813163757,
0.06902479380369186,
0.06902149319648743,
0.06866234540939331... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,164 | test | Nc1c(-c2ccccc2)cc(C(=O)O)cn1 | [M+H]+ | null | null | 215.0815 | 45 | null | null | 2,571 | 4,303 | 0.077986 | C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3 | 0.126236 | [
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC2=C3C(=CC(O3)CC(=O)N)N=C2C=C1",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)O",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1CC(C1)(C2=C3C(=CC=C2)N=CO3)N=C=O",
"C1CN(C2=CC=CC=C2C3=C1C=NO3)C=O",
... | [
0.12623636424541473,
0.12618736922740936,
0.12564192712306976,
0.12491171061992645,
0.12490881234407425,
0.12467007339000702,
0.12332669645547867,
0.12253841757774353,
0.12221904844045639,
0.12202472984790802,
0.12181515991687775,
0.12126003205776215,
0.1212194561958313,
0.1207903474569320... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,165 | test | Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1 | [M+H]+ | null | null | 263.04849 | 20 | null | null | 35 | 1,607 | 0.104097 | CN1C(=O)C(=C(NC1=O)SC2=CC=CC=C2)C=O | 0.137367 | [
"CN1C(=O)C(=C(NC1=O)SC2=CC=CC=C2)C=O",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=S)C(=O)O",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=S)CC(=O)O",
"CN1C(=O)C(=C)C(=O)N(C1=S)OC2=CC=CC=C2",
"CN1C(=O)C=C(C1=O)SC2=CC=CC=C2C(=O)N",
"CC(=O)CN1C(=O)C(=CC2=CC=NC=C2)SC1=O",
"CC(=O)CN1C(=O)C(=CC2=CN=CC=C2)SC1=O",
"C1=COC(=C1)C=CC(=O)NNC... | [
0.13736656308174133,
0.12834347784519196,
0.1253289431333542,
0.12053244560956955,
0.11935307085514069,
0.11767547577619553,
0.1165902316570282,
0.11580763757228851,
0.11492840200662613,
0.11453520506620407,
0.1135978028178215,
0.11313069611787796,
0.11151643097400665,
0.11113948374986649,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,166 | test | Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1 | [M+H]+ | null | null | 263.04849 | 20 | null | null | 52 | 1,607 | 0.083448 | CN1C(=O)C(=C(NC1=O)SC2=CC=CC=C2)C=O | 0.111549 | [
"CN1C(=O)C(=C(NC1=O)SC2=CC=CC=C2)C=O",
"C1C(C(=O)NCS1)N2C(=O)C3=CC=CC=C3C2=O",
"C1=COC(=C1)C=CC(=O)NNC(=O)C2=CC=CS2",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=S)C(=O)O",
"CN1C(=O)C=C(C1=O)SC2=CC=CC=C2C(=O)N",
"CC(=CS)N1C(=NOC1=O)C(=O)C2=CC=CC=C2",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=S)CC(=O)O",
"C1=COC(=C1)C(=O)NNC(=O)... | [
0.11154929548501968,
0.10164493322372437,
0.10052338987588882,
0.10013360530138016,
0.09751838445663452,
0.09618900716304779,
0.09595008939504623,
0.09590503573417664,
0.09486383944749832,
0.09295820444822311,
0.09237270802259445,
0.0923670306801796,
0.09143675863742828,
0.0904748886823654... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,167 | test | Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1 | [M+H]+ | null | null | 263.04849 | 60 | null | null | 130 | 1,607 | 0.07421 | CN1C(=O)C(=C(NC1=O)SC2=CC=CC=C2)C=O | 0.117076 | [
"CN1C(=O)C(=C(NC1=O)SC2=CC=CC=C2)C=O",
"CN1C(=O)C=C(C1=O)SC2=CC=CC=C2C(=O)N",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=S)C(=O)O",
"COC1=CC(=C(C=C1)C=C(C#N)C#N)S(=O)(=O)C",
"C1C(C(=O)NCS1)N2C(=O)C3=CC=CC=C3C2=O",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=S)CC(=O)O",
"C1=CC(=CN=C1)CC(=O)NC2=C(SC=C2)C(=O)O",
"CC(=CS)N1C(=NOC1=O... | [
0.11707615107297897,
0.10320029407739639,
0.10157360881567001,
0.0992276519536972,
0.0986873134970665,
0.09683410823345184,
0.09503009915351868,
0.0944538414478302,
0.09359267354011536,
0.0932224839925766,
0.09202002733945847,
0.09051292389631271,
0.09027959406375885,
0.08911184221506119,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,168 | test | Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1 | [M+H]+ | null | null | 263.04849 | 30 | null | null | 5 | 1,607 | 0.08838 | CN1C(=O)C(=C(NC1=O)SC2=CC=CC=C2)C=O | 0.101815 | [
"CN1C(=O)C(=C(NC1=O)SC2=CC=CC=C2)C=O",
"C1C(C(=O)NCS1)N2C(=O)C3=CC=CC=C3C2=O",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=S)C(=O)O",
"CC(=CS)N1C(=NOC1=O)C(=O)C2=CC=CC=C2",
"Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=S)CC(=O)O",
"C1=CSC(=C1)C(C(=O)NC(=O)C2=CC=NC=C2)O",
"CN1C(=O)C=C(C1=O)SC2=CC=... | [
0.10181458294391632,
0.09997989237308502,
0.09148566424846649,
0.08904556930065155,
0.08838038146495819,
0.08698604255914688,
0.08642397820949554,
0.08636797219514847,
0.0859295129776001,
0.0829094648361206,
0.08213721215724945,
0.08172694593667984,
0.08147195726633072,
0.08137733489274979... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,169 | test | Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1 | [M+H]+ | null | null | 263.04849 | 20 | null | null | 130 | 1,607 | 0.072157 | C1=COC(=C1)C=CC(=O)NNC(=O)C2=CC=CS2 | 0.10282 | [
"C1=COC(=C1)C=CC(=O)NNC(=O)C2=CC=CS2",
"C1=COC(=C1)C(=O)NNC(=O)C=CC2=CC=CS2",
"CN1C(=O)C(=C(NC1=O)SC2=CC=CC=C2)C=O",
"C1C(C(=O)NCS1)N2C(=O)C3=CC=CC=C3C2=O",
"C1=CC(=CC(=C1)O)C(=O)NNC(=O)C2=CC=CS2",
"C1=CSC(=C1)CNC(=O)C2=C(C=NC=C2)C(=O)O",
"C1=CSC(=C1)C(=O)NNC(=O)C2=CC=C(C=C2)O",
"C1=CSC(=C1)C(=O)NN=CC... | [
0.10281998664140701,
0.09854310750961304,
0.09656401723623276,
0.09234056621789932,
0.09168083220720291,
0.09097252041101456,
0.09018158167600632,
0.08884946256875992,
0.08862535655498505,
0.08842553198337555,
0.08761965483427048,
0.08735416829586029,
0.0856705829501152,
0.0853366181254386... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,170 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M-H]- | null | null | 321.01216 | 20 | null | null | 1 | 165 | 0.116892 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.116892 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"C1C(=C(C(=O)N1C2=CC=C(C=C2)N3C(=S)NNC3=S)O)O",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"C1C(OC2=CC=CC=C21)C3=CN4C(=N3)SC(=N4)S(=O)(=O)N",
"C1=CSC(=C1)CC2=C(C(... | [
0.11689236760139465,
0.09694524109363556,
0.0802534967660904,
0.07899334281682968,
0.07889292389154434,
0.07682264596223831,
0.07549619674682617,
0.07519339770078659,
0.07394090294837952,
0.07222392410039902,
0.06978484988212585,
0.06847318261861801,
0.06841649860143661,
0.0659404098987579... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,171 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M-H]- | null | null | 321.01216 | 20 | null | null | 1 | 165 | 0.11589 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.11589 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"C1C(=C(C(=O)N1C2=CC=C(C=C2)N3C(=S)NNC3=S)O)O",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"C1C(OC2=CC=CC=C21)C3=CN4C(=N3)SC(=N4)S(=O)(=O)N",
"C1=CSC(=C1)CC2=C(C(... | [
0.11589023470878601,
0.0963636264204979,
0.08252296596765518,
0.07978818565607071,
0.0792468935251236,
0.07808760553598404,
0.07597616314888,
0.07595862448215485,
0.07324382662773132,
0.0732254609465599,
0.07166451960802078,
0.07133205980062485,
0.0683055967092514,
0.06765178591012955,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,172 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M-H]- | null | null | 321.01216 | 60 | null | null | 1 | 165 | 0.118835 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.118835 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"C1C(=C(C(=O)N1C2=CC=C(C=C2)N3C(=S)NNC3=S)O)O",
"C1=CSC(=C1)CC2=C(C(=O)NC(=... | [
0.11883481591939926,
0.09214743971824646,
0.0786660760641098,
0.07798295468091965,
0.07655966281890869,
0.07530323415994644,
0.0750274509191513,
0.0708865225315094,
0.07012562453746796,
0.06750918179750443,
0.06681569665670395,
0.06655529886484146,
0.06608570367097855,
0.06401828676462173,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,173 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M-H]- | null | null | 321.01216 | 30 | null | null | 1 | 165 | 0.116654 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.116654 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"C1C(=C(C(=O)N1C2=CC=C(C=C2)N3C(=S)NNC3=S)O)O",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"C1=CSC(=C1)CC2=C(C(=O)NC(=... | [
0.11665447056293488,
0.09467742592096329,
0.08382976800203323,
0.08099393546581268,
0.08017590641975403,
0.07884801924228668,
0.07832823693752289,
0.07822828739881516,
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0.0722607672214508,
0.07159185409545898,
0.07120158523321152,
0.07064657658338547,
0.0678521990776062... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,174 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M-H]- | null | null | 321.01216 | 20 | null | null | 1 | 165 | 0.117326 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.117326 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"C1C(=C(C(=O)N1C2=CC=C(C=C2)N3C(=S)NNC3=S)O)O",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"C1=CSC(=C1)CC2=C(C(=O)NC(=... | [
0.11732590943574905,
0.09144879877567291,
0.079685278236866,
0.07791866362094879,
0.07641006261110306,
0.07403342425823212,
0.07347944378852844,
0.07335826754570007,
0.07167325913906097,
0.0709468349814415,
0.0686437338590622,
0.0674363300204277,
0.0662592276930809,
0.06468319147825241,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,175 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M-H]- | null | null | 321.01216 | 20 | null | null | 1 | 165 | 0.117748 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.117748 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"C1C(=C(C(=O)N1C2=CC=C(C=C2)N3C(=S)NNC3=S)O)O",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"C1=CSC(=C1)CC2=C(C(=O)NC(=... | [
0.11774826794862747,
0.09183291345834732,
0.08000752329826355,
0.07832838594913483,
0.07674217969179153,
0.0744866132736206,
0.07394511252641678,
0.07372981309890747,
0.07194783538579941,
0.07130967825651169,
0.06901566684246063,
0.06782957911491394,
0.06667852401733398,
0.0651057511568069... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,176 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M-H]- | null | null | 321.01216 | 30 | null | null | 1 | 165 | 0.117324 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.117324 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"C1C(=C(C(=O)N1C2=CC=C(C=C2)N3C(=S)NNC3=S)O)O",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"C1C(OC2=CC=CC=C21)C3=CN4C(... | [
0.11732350289821625,
0.095567986369133,
0.08461616188287735,
0.0817287266254425,
0.08069314062595367,
0.07940717041492462,
0.07918664067983627,
0.07894600927829742,
0.07715891301631927,
0.07317132502794266,
0.07253271341323853,
0.07196661829948425,
0.07125428318977356,
0.06856060028076172,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,177 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M-H]- | null | null | 321.01216 | 60 | null | null | 1 | 165 | 0.119196 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.119196 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"C1C(=C(C(=O)N1C2=CC=C(C=C2)N3C(=S)NNC3=S)O)O",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"C1=CSC(=C1)CC2=C(C(=O)NC(=... | [
0.11919567734003067,
0.09356782585382462,
0.07898504287004471,
0.07877831161022186,
0.07689614593982697,
0.07652802765369415,
0.07527964562177658,
0.07218445837497711,
0.07097680121660233,
0.06901776045560837,
0.06828892976045609,
0.06712992489337921,
0.06669902056455612,
0.065837569534778... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,178 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M+H]+ | null | null | 323.02671 | 20 | null | null | 1 | 165 | 0.135194 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.135194 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"C1=CSC(=C1)CC2=C(C(=O)NC(=N2)SCC(=O)NO)C#N",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"CC(=O)NC1=CC(=C(C=C1)C2=NC(=... | [
0.13519400358200073,
0.12377174198627472,
0.11099553853273392,
0.10967370122671127,
0.10606249421834946,
0.10228933393955231,
0.10145831853151321,
0.09926187247037888,
0.0967618003487587,
0.0938551276922226,
0.09353198111057281,
0.09256134182214737,
0.09244932234287262,
0.0912812352180481,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,179 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M+H]+ | null | null | 323.02671 | 20 | null | null | 1 | 165 | 0.134179 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.134179 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"C1=CSC(=C1)CC2=C(C(=O)NC(=N2)SCC(=O)NO)C#N",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"CC(=O)NC1=CC(=C(C=C1)C2=NC(=... | [
0.13417892158031464,
0.12113600224256516,
0.11067372560501099,
0.10901889204978943,
0.10508852452039719,
0.10066600143909454,
0.10043002665042877,
0.09859387576580048,
0.0936136469244957,
0.09263062477111816,
0.09253473579883575,
0.09152063727378845,
0.09146837890148163,
0.0908937603235244... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,180 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M+H]+ | null | null | 323.02671 | 30 | null | null | 1 | 165 | 0.108261 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.108261 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"C1=CSC(=C1)CC2=C(C(=O)NC(=N2)SCC(=O)NO)C#N",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"CC1=C(SC(=N1)C2=CSC=C2)C(=O)NN3CC(=O)NC3=O",
"C1=CSC2=C1NC(=O)N(C2=O)CCC(=O)... | [
0.10826122760772705,
0.08897171914577484,
0.0864720344543457,
0.08542682975530624,
0.0830569714307785,
0.07935976982116699,
0.07723280787467957,
0.07609587162733078,
0.07461276650428772,
0.07441370189189911,
0.07342635840177536,
0.0728469043970108,
0.07184599339962006,
0.07118667662143707,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,181 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M+H]+ | null | null | 323.02671 | 60 | null | null | 8 | 165 | 0.095916 | CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O | 0.109553 | [
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"C1=CSC(=C1)CC2=C(C(=O)NC(=N2)SCC(=O)NO)C#N",
"CN(C1=NC=CS1)C(=O)CN2C(=NOC2=O)C3=CC=CS3",
"CC1=C(SC(=N1)C2=CSC=C2)C(=O)NN3CC(=O)NC3=O",
"CS(=O)(=O)C1=NC=C(C=N1)C2=NC(=CS2)C(=O)NCC#C",
"CC1=C(SC(=N1)C2=CC=CS2)C(=O)NN3CC(=O)NC3=O",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=... | [
0.10955340415239334,
0.10856116563081741,
0.10344523936510086,
0.09942413866519928,
0.09904321283102036,
0.0976358950138092,
0.09669702500104904,
0.09591648727655411,
0.0957973375916481,
0.09488891065120697,
0.09482666850090027,
0.09440925717353821,
0.09277579188346863,
0.09077903628349304... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,182 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M+H]+ | null | null | 323.02671 | 15 | null | null | 1 | 165 | 0.131504 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.131504 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"C1CC1NC(=O)CSC2=C(C3=C(S2)C(=O)NC(=O)N3)C#N",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"C1C(=C(C(=O)N1C2=CC=C(C=C2)N3C(=S)NNC3=S)O)O",
"CC1=C(SC2=C1C(=NC=N2)SC... | [
0.13150353729724884,
0.11446595937013626,
0.09326598793268204,
0.09245888888835907,
0.0914386585354805,
0.0897556021809578,
0.08952502906322479,
0.08779513090848923,
0.08672110736370087,
0.08438859134912491,
0.08346052467823029,
0.08277953416109085,
0.0805014967918396,
0.08043628185987473,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,183 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M+H]+ | null | null | 323.02671 | 20 | null | null | 1 | 165 | 0.128009 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.128009 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"C1=CSC(=C1)CC2=C(C(=O)NC(=N2)SCC(=O)NO)C#N",
"CC(=O)NC1=CC(=C(C=C1)C2=NC(=... | [
0.12800897657871246,
0.10353115946054459,
0.09112285822629929,
0.08967339992523193,
0.08802349865436554,
0.0878010243177414,
0.08274185657501221,
0.08076153695583344,
0.08060991764068604,
0.07854913920164108,
0.07828275114297867,
0.07779267430305481,
0.07550052553415298,
0.0751157477498054... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,184 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M+H]+ | null | null | 323.02671 | 20 | null | null | 1 | 165 | 0.128362 | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | 0.128362 | [
"Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1",
"CS(=O)(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)C#N",
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C#N)S(=O)(=O)N",
"C1=CC=C2C(=C1)N=C(S2)NNC(=O)CC3C(=O)NC(=O)S3",
"C1=CSC(=C1)CC2=C(C(=O)NC(=N2)SCC(=O)NO)C#N",
"CC(=O)NC1=CC(=C(C=C1)C2=NC(=... | [
0.12836170196533203,
0.10413650423288345,
0.09179694950580597,
0.09020479023456573,
0.08853062242269516,
0.08844006061553955,
0.08341354876756668,
0.08121398836374283,
0.08109001070261002,
0.07904922962188721,
0.07885879278182983,
0.07855004072189331,
0.07606697082519531,
0.075801454484462... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,185 | test | Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 | [M+H]+ | null | null | 323.02671 | 60 | null | null | 11 | 165 | 0.095702 | CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O | 0.110615 | [
"CC1=C(SC2=C1C(=NC=N2)SCC(=O)NCC#N)C(=O)O",
"C1=CSC(=C1)CC2=C(C(=O)NC(=N2)SCC(=O)NO)C#N",
"CN(C1=NC=CS1)C(=O)CN2C(=NOC2=O)C3=CC=CS3",
"CS(=O)(=O)C1=NC=C(C=N1)C2=NC(=CS2)C(=O)NCC#C",
"CC1=C(SC(=N1)C2=CSC=C2)C(=O)NN3CC(=O)NC3=O",
"CC1=C(SC(=N1)C2=CC=CS2)C(=O)NN3CC(=O)NC3=O",
"CNS(=O)(=O)C1=CSC(=C1)C2=NC(=... | [
0.11061479151248932,
0.10969756543636322,
0.10500352084636688,
0.10052482038736343,
0.10048466175794601,
0.09882012009620667,
0.09757322072982788,
0.09753744304180145,
0.09596540033817291,
0.09579538553953171,
0.09570217877626419,
0.09556231647729874,
0.09392809122800827,
0.092116832733154... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,186 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 20 | null | null | 91 | 473 | 0.089665 | C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1 | 0.134596 | [
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)N(C(=O)N2)CC(=O)N)C3=NC=CO3",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"CC1=C(SC2=C1C(=O)N(C(=O)N2)CC(=O)O)N3C=CC=N3",
"C=CCN1C(=O)C(=CC2=... | [
0.1345960944890976,
0.13384421169757843,
0.12928302586078644,
0.12142853438854218,
0.12136495858430862,
0.12095668911933899,
0.12016503512859344,
0.11980798840522766,
0.11928455531597137,
0.11723515391349792,
0.11603723466396332,
0.1124679371714592,
0.11223702877759933,
0.11055347323417664... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,187 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 20 | null | null | 88 | 473 | 0.086663 | C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O | 0.132906 | [
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"CC1=C(SC2=C1C(=O)N(C(=O)N2)CC(=O)N)C3=NC=CO3",
"CC1=C(SC2=C1C(=O)N(C(=O)N2)CC(=O)O)N3C=CC=N3",
"C=CCN1C(=C(C(=O)NC... | [
0.13290636241436005,
0.13226598501205444,
0.12534388899803162,
0.12174318730831146,
0.11923820525407791,
0.11845976114273071,
0.11839574575424194,
0.11714223027229309,
0.11404819786548615,
0.11377079039812088,
0.11248387396335602,
0.11018529534339905,
0.1078600138425827,
0.1063080430030822... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,188 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 60 | null | null | 83 | 473 | 0.082398 | C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O | 0.128512 | [
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"C=CCN1C(=C(C(=O)NC1=S)C=C2C=NC(=O)NC2=O)O",
"C=CCN1C(=O)C(=CC2=CC(=O)NC(=O)N2)C(=O)NC1=S",
"CC1=C(SC2=C1C(=O)N(C(=... | [
0.12851162254810333,
0.127579003572464,
0.12104401737451553,
0.11561055481433868,
0.11453919857740402,
0.11449985206127167,
0.10955294221639633,
0.10925229638814926,
0.1090029627084732,
0.10845743119716644,
0.10571698844432831,
0.10183508694171906,
0.10169465839862823,
0.10029347985982895,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,189 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 30 | null | null | 121 | 473 | 0.083574 | C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O | 0.136253 | [
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"C=CCN1C(=C(C(=O)NC1=S)C=C2C=NC(=O)NC2=O)O",
"C=CCN1C(=O)C(=CC2=CC(=O)NC(=O)N2)C(=O)NC1=S",
"CC1=C(SC2=C1C(=O)N(C(=... | [
0.13625314831733704,
0.13341975212097168,
0.12648820877075195,
0.12467354536056519,
0.12167371809482574,
0.12145677953958511,
0.11613622307777405,
0.11463087052106857,
0.11286691576242447,
0.11262474209070206,
0.11115816235542297,
0.10845913738012314,
0.10839203000068665,
0.105585530400276... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,190 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 20 | null | null | 101 | 473 | 0.090921 | C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1 | 0.13878 | [
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"C=CCN1C(=C(C(=O)NC1=S)C=C2C=NC(=O)NC2=O)O",
"CC1=C(SC2=C1C(=O)N(C(=O)N2)CC(=O)N)C3=NC=CO3",
"C=CCN1C(=O)C(=CC2=CC(... | [
0.13877950608730316,
0.1376093327999115,
0.13225777447223663,
0.12757721543312073,
0.12458635121583939,
0.12434600293636322,
0.12429498136043549,
0.12420746684074402,
0.11931106448173523,
0.11922650039196014,
0.11856736242771149,
0.11468277871608734,
0.11361227929592133,
0.1121665090322494... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,191 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 60 | null | null | 78 | 473 | 0.083614 | C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O | 0.127719 | [
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"C=CCN1C(=C(C(=O)NC1=S)C=C2C=NC(=O)NC2=O)O",
"C=CCN1C(=O)C(=CC2=CC(=O)NC(=O)N2)C(=O)NC1=S",
"CC1=C(SC2=C1C(=O)N(C(=... | [
0.12771917879581451,
0.12733152508735657,
0.12066192924976349,
0.11563023924827576,
0.11430427432060242,
0.11419977992773056,
0.11020012199878693,
0.10991832613945007,
0.10900145769119263,
0.10842153429985046,
0.10568800568580627,
0.10183630883693695,
0.10179349035024643,
0.100844979286193... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,192 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 30 | null | null | 121 | 473 | 0.083572 | C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O | 0.136253 | [
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"C=CCN1C(=C(C(=O)NC1=S)C=C2C=NC(=O)NC2=O)O",
"C=CCN1C(=O)C(=CC2=CC(=O)NC(=O)N2)C(=O)NC1=S",
"CC1=C(SC2=C1C(=O)N(C(=... | [
0.13625332713127136,
0.1334179788827896,
0.12648746371269226,
0.12467172741889954,
0.12167166918516159,
0.12145394831895828,
0.11613479256629944,
0.11462894082069397,
0.1128648892045021,
0.11262349039316177,
0.11115814745426178,
0.1084563136100769,
0.10839059948921204,
0.1055816113948822,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,193 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 20 | null | null | 101 | 473 | 0.0907 | C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1 | 0.138757 | [
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"C=CCN1C(=C(C(=O)NC1=S)C=C2C=NC(=O)NC2=O)O",
"C=CCN1C(=O)C(=CC2=CC(=O)NC(=O)N2)C(=O)NC1=S",
"CC1=C(SC2=C1C(=O)N(C(=... | [
0.13875651359558105,
0.13764306902885437,
0.13220512866973877,
0.12759384512901306,
0.12462291121482849,
0.12435231357812881,
0.12411830574274063,
0.12398024648427963,
0.11911831796169281,
0.11903063952922821,
0.11850257962942123,
0.11438649147748947,
0.11343015730381012,
0.112054824829101... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,194 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 20 | null | null | 73 | 473 | 0.090231 | C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1 | 0.132101 | [
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"C=CCN1C(=O)C(=CC2=CC(=O)NC(=O)N2)C(=O)NC1=S",
"CC1=C(SC2=C1C(=O)N(C(=O)N2)CC(=O)N)C3=NC=CO3",
"CC1=C(SC2=C1C(=O)N(... | [
0.13210123777389526,
0.1304267942905426,
0.12603645026683807,
0.11935712397098541,
0.11823784559965134,
0.1182289868593216,
0.11822021007537842,
0.11788749694824219,
0.11584385484457016,
0.1138543114066124,
0.11314459890127182,
0.10892650485038757,
0.10765467584133148,
0.10762752592563629,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,195 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 20 | null | null | 75 | 473 | 0.088637 | C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1 | 0.131527 | [
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"CC1=C(SC2=C1C(=O)N(C(=O)N2)CC(=O)N)C3=NC=CO3",
"CC1=C(SC2=C1C(=O)N(C(=O)N2)CC(=O)O)N3C=CC=N3",
"C=CCN1C(=C(C(=O)NC... | [
0.1315268576145172,
0.1300719827413559,
0.12432003021240234,
0.11963628232479095,
0.11882822215557098,
0.11873332411050797,
0.11711987853050232,
0.11630096286535263,
0.11392383277416229,
0.11306067556142807,
0.11249683052301407,
0.11055850237607956,
0.10637200623750687,
0.1062173843383789,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,196 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 60 | null | null | 105 | 473 | 0.087327 | C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O | 0.135992 | [
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"C=CCN1C(=O)C(=CC2=CC(=O)NC(=O)N2)C(=O)NC1=S",
"C=CCN1C(=C(C(=O)NC1=S)C=C2C=NC(=O)NC2=O)O",
"CC1=C(SC2=C1C(=O)N(C(=... | [
0.13599248230457306,
0.1357593685388565,
0.12961944937705994,
0.12469000369310379,
0.12364229559898376,
0.12285928428173065,
0.11821086704730988,
0.11787556111812592,
0.11599452793598175,
0.11575329303741455,
0.1145251989364624,
0.11010874807834625,
0.10868503153324127,
0.10843900591135025... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,197 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 30 | null | null | 108 | 473 | 0.090309 | C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O | 0.139541 | [
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"C=CCN1C(=C(C(=O)NC1=S)C=C2C=NC(=O)NC2=O)O",
"C=CCN1C(=O)C(=CC2=CC(=O)NC(=O)N2)C(=O)NC1=S",
"CC1=C(SC2=C1C(=O)N(C(=... | [
0.13954147696495056,
0.13921299576759338,
0.13260945677757263,
0.12986421585083008,
0.1260959804058075,
0.12588578462600708,
0.12500621378421783,
0.12389595806598663,
0.12017679214477539,
0.11872830986976624,
0.11829721927642822,
0.11543048918247223,
0.11384493112564087,
0.1133507192134857... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,198 | test | O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 | [M-H]- | null | null | 305.035 | 20 | null | null | 68 | 473 | 0.092657 | C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1 | 0.132634 | [
"C=C1NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"C1=CC2=C(C=C1NC(=O)C(=O)NCC(=S)N)C(=O)NC2=O",
"CC1=NC(=O)C(=CC=CC2=C(NC(=S)NC2=O)O)C(=O)N1",
"CC1=C(SC2=C1C(=O)NC=N2)C(=O)N3CC(=O)NC(=O)C3",
"CC1=C(SC2=C1C(=O)N(C(=O)N2)CC(=O)O)N3C=CC=N3",
"CC1=C(SC2=C1C(=O)N(C(=O)N2)CC(=O)N)C3=NC=CO3",
"C=CCN1C(=C(C(=O)NC... | [
0.13263419270515442,
0.12946435809135437,
0.12499120831489563,
0.12133148312568665,
0.12055280804634094,
0.12021356076002121,
0.11859049648046494,
0.11798131465911865,
0.11427469551563263,
0.11386431753635406,
0.11340882629156113,
0.11133649945259094,
0.1083204448223114,
0.1082885116338729... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,199 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M-H]- | null | null | 320.99926 | 20 | null | null | 1 | 794 | 0.122315 | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | 0.122315 | [
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C... | [
0.12231521308422089,
0.08922696858644485,
0.08594053238630295,
0.08402708172798157,
0.08372935652732849,
0.08178304135799408,
0.08105611801147461,
0.0799504742026329,
0.07944871485233307,
0.0793265625834465,
0.07881894707679749,
0.07833613455295563,
0.07817233353853226,
0.0754348561167717,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,200 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M-H]- | null | null | 320.99926 | 20 | null | null | 1 | 794 | 0.107086 | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | 0.107086 | [
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"C1=C... | [
0.10708613693714142,
0.08789686113595963,
0.0808691531419754,
0.07957325875759125,
0.07850895822048187,
0.0753786712884903,
0.07522198557853699,
0.0735340565443039,
0.07307054102420807,
0.07132643461227417,
0.07104504108428955,
0.07065347582101822,
0.06948498636484146,
0.06926069408655167,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,201 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M-H]- | null | null | 320.99926 | 60 | null | null | 1 | 794 | 0.119104 | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | 0.119104 | [
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CC(=CC(... | [
0.11910364776849747,
0.08562830090522766,
0.08336587995290756,
0.07985857129096985,
0.07957734167575836,
0.0787305012345314,
0.07686023414134979,
0.07665267586708069,
0.07652673870325089,
0.07639024406671524,
0.07589823007583618,
0.07470573484897614,
0.07419005036354065,
0.0726699754595756... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,202 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M-H]- | null | null | 320.99926 | 30 | null | null | 1 | 794 | 0.103398 | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | 0.103398 | [
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=NC=CN2)Br",
"C... | [
0.10339759290218353,
0.08709752559661865,
0.08122915029525757,
0.07815965265035629,
0.07788626849651337,
0.07566206157207489,
0.07299245893955231,
0.07268374413251877,
0.07254683971405029,
0.07076171040534973,
0.07074848562479019,
0.07053545862436295,
0.06940390914678574,
0.069049559533596... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,203 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M-H]- | null | null | 320.99926 | 20 | null | null | 1 | 794 | 0.092696 | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | 0.092696 | [
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1C(NCC(=O)N1)C(=O)NC2=C(C=C(C=C2)C#N)Br",
"... | [
0.09269554913043976,
0.08133181929588318,
0.07509279251098633,
0.07339926809072495,
0.07321202009916306,
0.06719580292701721,
0.0668022632598877,
0.06673727929592133,
0.06658458709716797,
0.06496734917163849,
0.06435037404298782,
0.0637083649635315,
0.06307528167963028,
0.0628451257944107,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,204 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M-H]- | null | null | 320.99926 | 60 | null | null | 1 | 794 | 0.118863 | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | 0.118863 | [
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CC(=CC(... | [
0.11886262148618698,
0.08582381159067154,
0.083452507853508,
0.07984040677547455,
0.07947114109992981,
0.07870063185691833,
0.07705681771039963,
0.07659334689378738,
0.07646436989307404,
0.07645035535097122,
0.07606281340122223,
0.07464582473039627,
0.07419662922620773,
0.07261918485164642... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,205 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M-H]- | null | null | 320.99926 | 30 | null | null | 1 | 794 | 0.103151 | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | 0.103151 | [
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=NC=CN2)Br",
"C... | [
0.10315100848674774,
0.08720636367797852,
0.0812605768442154,
0.07828272134065628,
0.07797784358263016,
0.07561082392930984,
0.07301690429449081,
0.0726286992430687,
0.07241581380367279,
0.07082309573888779,
0.07071874290704727,
0.07059945166110992,
0.06932620704174042,
0.0689588189125061,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,206 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M-H]- | null | null | 320.99926 | 20 | null | null | 1 | 794 | 0.092681 | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | 0.092681 | [
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1C(NCC(=O)N1)C(=O)NC2=C(C=C(C=C2)C#N)Br",
"... | [
0.09268071502447128,
0.08132574707269669,
0.07508940994739532,
0.07339707016944885,
0.07320751249790192,
0.06718946993350983,
0.06680283695459366,
0.06673732399940491,
0.0665794238448143,
0.06496310234069824,
0.06435119360685349,
0.06369390338659286,
0.06307774782180786,
0.0628387480974197... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,207 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M+H]+ | null | null | 323.01381 | 20 | null | null | 1 | 794 | 0.116362 | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | 0.116362 | [
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CC2=C(C(C(=O)N2CC(=O)NCC#N)N)C(=C1)Br",
"C1C(CN1C(=O)C2=CNC(=O)C=C2)N3C=C(C=N3)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1=... | [
0.11636202037334442,
0.1054132804274559,
0.10322031378746033,
0.09764447063207626,
0.09497297555208206,
0.09478956460952759,
0.09206125885248184,
0.09115798771381378,
0.09091407060623169,
0.0907568484544754,
0.08992837369441986,
0.08946486562490463,
0.08943222463130951,
0.08865740150213242... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,208 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M+H]+ | null | null | 323.01381 | 20 | null | null | 1 | 794 | 0.105078 | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | 0.105078 | [
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"C1=CC2=C(C(C(=O)N2CC(=O)NCC#N)N)C(=C1)Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1C(CN1C(=O)C2=CNC(=O)C=C2)N3C=C(C=N3)Br",
"C1C... | [
0.10507763922214508,
0.09330461174249649,
0.09074687957763672,
0.08952189981937408,
0.08706680685281754,
0.08529286831617355,
0.08381642401218414,
0.08275183290243149,
0.08217207342386246,
0.0819852203130722,
0.0819026306271553,
0.08066333830356598,
0.07932636141777039,
0.07867467403411865... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,209 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M+H]+ | null | null | 323.01381 | 60 | null | null | 1 | 794 | 0.122312 | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | 0.122312 | [
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1=CC2=C(C(C(=O)N2CC(=O)NCC#N)N)C(=C1)Br",
"C1=CC(... | [
0.12231238186359406,
0.09759436547756195,
0.09459938108921051,
0.091715507209301,
0.09155993908643723,
0.09134293347597122,
0.08936106413602829,
0.08889120817184448,
0.08692741394042969,
0.08655303716659546,
0.0865035206079483,
0.08532601594924927,
0.08522889018058777,
0.085004523396492,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,210 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M+H]+ | null | null | 323.01381 | 30 | null | null | 1 | 794 | 0.105085 | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | 0.105085 | [
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=NC=CN2)Br",
"C1=CC(=CC(=C1)Br)C(=O)NCC(=O)NC2=CC=NN2",
"CN1C(=... | [
0.10508543998003006,
0.09079829603433609,
0.09022241085767746,
0.08621374517679214,
0.08570950478315353,
0.08242668211460114,
0.08222395181655884,
0.08210858702659607,
0.08190348744392395,
0.0799998939037323,
0.07976852357387543,
0.07949943840503693,
0.07632970809936523,
0.0759416371583938... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,211 | test | COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1 | [M+H]+ | null | null | 323.01381 | 20 | null | null | 4 | 794 | 0.077826 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.084426 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1",
"C1=CC2=C(C(C(=O)N2CC(=O)NCC#N)N)C(=C1)Br",
"C1C(CN1C(=O)C2=CNC(=O)C=C2)N3C=C(C=N3)Br",
"C1C(CN1C(=O)C2=CC(=O)NC=C2)N3C=C(C=N3)Br",
"... | [
0.08442608267068863,
0.08160309493541718,
0.08015651255846024,
0.07782626152038574,
0.07743871957063675,
0.07683348655700684,
0.0746329203248024,
0.07345598936080933,
0.07306773960590363,
0.07253162562847137,
0.07201103121042252,
0.07193867862224579,
0.07188113033771515,
0.0695445984601974... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,212 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M-H]- | null | null | 320.99926 | 20 | null | null | 2 | 794 | 0.086034 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.087511 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1=CNC2C=C(C... | [
0.08751127123832703,
0.08603360503911972,
0.08389049768447876,
0.08094493299722672,
0.08040465414524078,
0.07931068539619446,
0.07879368215799332,
0.0785011351108551,
0.07647018879652023,
0.07622060924768448,
0.07613836228847504,
0.07529792934656143,
0.07498546689748764,
0.0723999217152595... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,213 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M-H]- | null | null | 320.99926 | 20 | null | null | 5 | 794 | 0.07002 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.083724 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=NC=CN2)Br",
"COC... | [
0.08372431248426437,
0.07684493064880371,
0.0758921280503273,
0.07490438967943192,
0.07001984864473343,
0.06956285238265991,
0.06913084536790848,
0.06862667948007584,
0.06835023313760757,
0.06832867860794067,
0.06796848028898239,
0.06611689180135727,
0.0656612440943718,
0.06513826549053192... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,214 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M-H]- | null | null | 320.99926 | 60 | null | null | 2 | 794 | 0.08366 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.0859 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C(C... | [
0.08590015769004822,
0.08366004377603531,
0.0825633555650711,
0.07871728390455246,
0.07819325476884842,
0.07690205425024033,
0.07679104804992676,
0.0762813463807106,
0.07522290199995041,
0.07455834746360779,
0.0743514895439148,
0.07324662804603577,
0.07293659448623657,
0.07133474946022034,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,215 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M-H]- | null | null | 320.99926 | 30 | null | null | 6 | 794 | 0.070229 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.082726 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=NC=CN2)Br",
"C1=... | [
0.08272646367549896,
0.07730016112327576,
0.07438888400793076,
0.07390639185905457,
0.0712614431977272,
0.07022890448570251,
0.06869915872812271,
0.0683111846446991,
0.06819938123226166,
0.06775474548339844,
0.06766025722026825,
0.06644856929779053,
0.06498121470212936,
0.06478201597929001... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,216 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M-H]- | null | null | 320.99926 | 20 | null | null | 8 | 794 | 0.061931 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.074789 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"C1C(NCC(=O)N1)C(=O)NC2=C(C=C(C=C2)C#N)Br",
"C1C(NCC(=O)N1)C(=O)NC2=C(C=C(C=C2)Br)C#N",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=NC=CN2)B... | [
0.07478926330804825,
0.07167796790599823,
0.06841724365949631,
0.06778077036142349,
0.0637129470705986,
0.06322429329156876,
0.06258493661880493,
0.06193137913942337,
0.06187909096479416,
0.06157391890883446,
0.06033572554588318,
0.05983816832304001,
0.05852653831243515,
0.0579644367098808... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,217 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M-H]- | null | null | 320.99926 | 30 | null | null | 6 | 794 | 0.070268 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.082657 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=NC=CN2)Br",
"C1=... | [
0.08265702426433563,
0.07729573547840118,
0.07432480156421661,
0.07384255528450012,
0.07125210762023926,
0.07026754319667816,
0.06868838518857956,
0.06832557171583176,
0.06814826279878616,
0.06771771609783173,
0.06762758642435074,
0.06643210351467133,
0.06500807404518127,
0.064808055758476... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,218 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M-H]- | null | null | 320.99926 | 20 | null | null | 8 | 794 | 0.062251 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.074922 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"C1C(NCC(=O)N1)C(=O)NC2=C(C=C(C=C2)C#N)Br",
"C1C(NCC(=O)N1)C(=O)NC2=C(C=C(C=C2)Br)C#N",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=NC=CN2)B... | [
0.07492206990718842,
0.07183859497308731,
0.06850088387727737,
0.0678756833076477,
0.06372396647930145,
0.06324134767055511,
0.06278946250677109,
0.06225142627954483,
0.06205908581614494,
0.061767637729644775,
0.060369446873664856,
0.059826333075761795,
0.058565739542245865,
0.058208048343... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,219 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M-H]- | null | null | 320.99926 | 60 | null | null | 3 | 794 | 0.082538 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.086351 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"C1=CN=... | [
0.08635076880455017,
0.08264554291963577,
0.08253839612007141,
0.07839539647102356,
0.07759557664394379,
0.07722342014312744,
0.07663765549659729,
0.07655183970928192,
0.07526278495788574,
0.07411394268274307,
0.07384540140628815,
0.07302425801753998,
0.07247344404459,
0.07099460810422897,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,220 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M-H]- | null | null | 320.99926 | 20 | null | null | 50 | 794 | 0.064239 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.091328 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"C1... | [
0.09132756292819977,
0.08538541197776794,
0.0852692574262619,
0.08235743641853333,
0.08178182691335678,
0.0802910253405571,
0.08002206683158875,
0.07979129999876022,
0.07969729602336884,
0.07786791026592255,
0.07752282172441483,
0.07697568833827972,
0.07670576870441437,
0.07262279093265533... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,221 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M-H]- | null | null | 320.99926 | 20 | null | null | 54 | 794 | 0.063867 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.090261 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"CN1C(=C(C(=N1)CN(C)C(=O)OC([CH])([CH])[CH])Br)[N+]#[C-]",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N2... | [
0.090261310338974,
0.08844749629497528,
0.08603063225746155,
0.08387044072151184,
0.08296866714954376,
0.082939013838768,
0.08134444057941437,
0.08098343759775162,
0.08091247081756592,
0.08087065815925598,
0.07994858175516129,
0.07919234037399292,
0.07831162214279175,
0.07401315122842789,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,222 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M-H]- | null | null | 320.99926 | 60 | null | null | 82 | 794 | 0.058164 | COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC | 0.09251 | [
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"CN1C(=C(C(=N1)CN(C)C(=O)OC([CH])([CH])[CH])Br)[N+]#[C-]",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1=CC(=CC=C1C(=O)NCC(=O)NC2=CC=NN2)Br",
"C1=CC(=CC(=C1)Br)C(=O)NCC(=O)NC2=CC=NN2",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)B... | [
0.09250956773757935,
0.0871468335390091,
0.08513164520263672,
0.08423304557800293,
0.08381950855255127,
0.08374990522861481,
0.08327696472406387,
0.08318816125392914,
0.08193078637123108,
0.07882917672395706,
0.0786973237991333,
0.07738955318927765,
0.07624516636133194,
0.0747426226735115,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,223 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M-H]- | null | null | 320.99926 | 30 | null | null | 62 | 794 | 0.059682 | COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC | 0.087111 | [
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C(=C(C(=N1)CN(C)C(=O)OC([CH])([CH])[CH])Br)[N+]#[C-]",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1=CC(=CC(=C1)Br)C(=O)NCC(=O)NC2=C... | [
0.08711111545562744,
0.08668548613786697,
0.08400735259056091,
0.08259205520153046,
0.08254031836986542,
0.08098116517066956,
0.07990726828575134,
0.07984571158885956,
0.07857615500688553,
0.07814095914363861,
0.07684950530529022,
0.07670731842517853,
0.07599960267543793,
0.072665125131607... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,224 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M-H]- | null | null | 320.99926 | 20 | null | null | 36 | 794 | 0.062345 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.087155 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=NC=CN2)Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"... | [
0.08715493977069855,
0.08146986365318298,
0.07891830056905746,
0.07600719481706619,
0.07596824318170547,
0.07541820406913757,
0.07493427395820618,
0.07462741434574127,
0.07175739854574203,
0.07122854143381119,
0.07087887078523636,
0.07024531066417694,
0.06986479461193085,
0.069460362195968... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,225 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M-H]- | null | null | 320.99926 | 60 | null | null | 86 | 794 | 0.058086 | COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC | 0.093195 | [
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"CN1C(=C(C(=N1)CN(C)C(=O)OC([CH])([CH])[CH])Br)[N+]#[C-]",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1=CC(=CC=C1C(=O)NCC(=O)NC2=CC=NN2)Br",
"C1=CC(=CC(=C1)Br)C(=O)NCC(=O)NC2=CC=NN2",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)B... | [
0.09319526702165604,
0.08765624463558197,
0.08554241806268692,
0.08478416502475739,
0.08431215584278107,
0.08414322137832642,
0.08324000984430313,
0.08289147168397903,
0.08247463405132294,
0.07916665077209473,
0.0787602961063385,
0.07800059765577316,
0.07675691694021225,
0.0753897279500961... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,226 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M-H]- | null | null | 320.99926 | 20 | null | null | 35 | 794 | 0.061544 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.086547 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CNC2C=C(C=C(C2=C1)C(=O)OCCN=[N+]=[N-])Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=NC=CN2)Br",
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"... | [
0.08654668182134628,
0.08049878478050232,
0.07823221385478973,
0.0756220817565918,
0.07427709549665451,
0.07395685464143753,
0.07301954925060272,
0.07276669144630432,
0.06985969841480255,
0.06927958130836487,
0.06927528232336044,
0.06866876035928726,
0.06851408630609512,
0.0682982131838798... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,227 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M-H]- | null | null | 320.99926 | 30 | null | null | 62 | 794 | 0.059847 | COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC | 0.08754 | [
"COC(C1=C(C=CC(=C1)Br)NN=C(C#N)C#N)OC",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"CN1C(=C(C(=N1)CN(C)C(=O)OC([CH])([CH])[CH])Br)[N+]#[C-]",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1=CC(=CC(=C1)Br)C(=O)NCC(=O)NC2=C... | [
0.08754011988639832,
0.086698979139328,
0.0841311663389206,
0.08287578821182251,
0.08284905552864075,
0.08131475746631622,
0.08026151359081268,
0.08022914826869965,
0.07873283326625824,
0.07853394746780396,
0.0771423801779747,
0.07677754759788513,
0.07605503499507904,
0.07306239008903503,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,228 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M+H]+ | null | null | 323.01381 | 20 | null | null | 1 | 794 | 0.127513 | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | 0.127513 | [
"O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1",
"C1=CC2=C(C(C(=O)N2CC(=O)NCC#N)N)C(=C1)Br",
"C1C(CN1C(=O)C2=CNC(=O)C=C2)N3C=C(C=N3)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"CN1C(=O)COC2=C1C=C(C=C2)C3=C(NC(=N3)N)Br",
"CN1C(=O)COC2=C1C=C(C=C2)C3=C(C(=NN3)N)Br",
"C... | [
0.1275133192539215,
0.12077567726373672,
0.118055060505867,
0.11759422719478607,
0.11621690541505814,
0.11361515522003174,
0.11348507553339005,
0.11292523145675659,
0.11281634867191315,
0.11264356970787048,
0.11047811806201935,
0.11016146838665009,
0.10971155017614365,
0.10912739485502243,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,229 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M+H]+ | null | null | 323.01381 | 20 | null | null | 2 | 794 | 0.108105 | C1=COC(=C1)C2=CC(=NO2)CN3C=C(N=N3)CCBr | 0.10819 | [
"C1=COC(=C1)C2=CC(=NO2)CN3C=C(N=N3)CCBr",
"O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CC1=C(C(=NN1)C(=O)NNC(=O)C2=CC=CC=C2)Br",
"C1=CC(=NC(=C1)C(=O)NN)CN2C=CC=C(C2=O)Br",
"C1=CC(=CC(=C1)Br)C(=O)NCC(=O)NC2=CC=NN2",
"C1=CC=C(C... | [
0.10818976163864136,
0.1081053838133812,
0.1069573312997818,
0.10668366402387619,
0.10341757535934448,
0.10310311615467072,
0.1027228906750679,
0.10197825729846954,
0.10149197280406952,
0.10112142562866211,
0.10106353461742401,
0.0997844785451889,
0.09920921921730042,
0.09837549924850464,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,230 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M+H]+ | null | null | 323.01381 | 60 | null | null | 150 | 794 | 0.063524 | C1=COC(=C1)C2=CC(=NO2)CN3C=C(N=N3)CCBr | 0.113657 | [
"C1=COC(=C1)C2=CC(=NO2)CN3C=C(N=N3)CCBr",
"C1C(=NNC1=O)CC(=O)NN=CC2=CC=CC=C2Br",
"C1C(=NNC1=O)CC(=O)NN=CC2=CC=C(C=C2)Br",
"C1C(=NNC1=O)CC(=O)NN=CC2=CC(=CC=C2)Br",
"CN1C=C(C(=N1)C(=O)NNC(=O)C2=CC=CC=C2)Br",
"CN1C=C(C=C1C(=O)NNC(=O)C2=CC=NC=C2)Br",
"C1=CC(=NC(=C1)C(=O)NN)CN2C=CC=C(C2=O)Br",
"CN1C=C(C(=N... | [
0.11365745961666107,
0.10074792802333832,
0.09906617552042007,
0.09684324264526367,
0.09413173794746399,
0.09371598064899445,
0.09307976067066193,
0.0907725989818573,
0.08873548358678818,
0.08866552263498306,
0.08858931064605713,
0.08850699663162231,
0.08822163939476013,
0.0880769193172454... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,231 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M+H]+ | null | null | 323.01381 | 30 | null | null | 31 | 794 | 0.077952 | C1=COC(=C1)C2=CC(=NO2)CN3C=C(N=N3)CCBr | 0.113746 | [
"C1=COC(=C1)C2=CC(=NO2)CN3C=C(N=N3)CCBr",
"CN1C=C(C(=N1)C(=O)NNC(=O)C2=CC=CC=C2)Br",
"C1=CC(=CC(=C1)Br)C(=O)NCC(=O)NC2=CC=NN2",
"C1=CC(=CC(=C1)Br)CNC(=O)NC2=NNC(=O)C=C2",
"CC1=C(C(=NN1)C(=O)NNC(=O)C2=CC=CC=C2)Br",
"C1C(CN(C1=O)C2=NN=C(O2)C3=CN=CC=C3)CBr",
"C1=CC(=CC(=C1)Br)C(=O)NCC(=O)NC2=NC=CN2",
"CN... | [
0.11374622583389282,
0.09051510691642761,
0.08944956958293915,
0.08927389979362488,
0.08855044096708298,
0.08811385929584503,
0.08800213038921356,
0.08634303510189056,
0.08602266758680344,
0.08542143553495407,
0.08451057225465775,
0.08411154896020889,
0.0840453952550888,
0.0828557908535003... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,232 | test | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | [M+H]+ | null | null | 323.01381 | 20 | null | null | 1 | 794 | 0.089991 | O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 | 0.089991 | [
"O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"CC1=C(C(=NN1)C(=O)NNC(=O)C2=CC=CC=C2)Br",
"CC1=CC(=NN1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"CC1=CC(=NN1)C(=O)NNC(=O)C2=CC=C(C=C2)Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=NC=CN2)Br",
"C1=CC(=CC(... | [
0.08999104797840118,
0.08069267868995667,
0.07895928621292114,
0.07514782249927521,
0.0728473886847496,
0.07176212966442108,
0.07076554745435715,
0.06977302581071854,
0.0674300417304039,
0.06629481911659241,
0.06522335112094879,
0.06493006646633148,
0.06452776491641998,
0.06388653814792633... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,233 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M+H]+ | null | null | 323.01381 | 20 | null | null | 19 | 794 | 0.079176 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.096189 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CC2=C(C(C(=O)N2CC(=O)NCC#N)N)C(=C1)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"C1C(CN1C(=O)C2=CNC(=O)C=C2)N3C=C(C=N3)Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1C(NCC(=O)N1)C(=O)NC2=C(C=C(C=C2)C#N)Br",
... | [
0.09618893265724182,
0.09475982189178467,
0.09124604612588882,
0.08925208449363708,
0.08743815124034882,
0.08653303980827332,
0.08549539744853973,
0.08515224605798721,
0.0832318514585495,
0.08310538530349731,
0.08271528035402298,
0.08136926591396332,
0.08125293999910355,
0.0811476707458496... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,234 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M+H]+ | null | null | 323.01381 | 20 | null | null | 21 | 794 | 0.075127 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.09228 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"C1=CC2=C(C(C(=O)N2CC(=O)NCC#N)N)C(=C1)Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"C1C(CN1C(=O)C2=CNC(=O)C=C2)N3C=C(C=N3)Br",
"C1C(NCC(=O)N1)C(=O)NC2=C(C=C(C=C2)C#N)Br",
... | [
0.09227971732616425,
0.0894445925951004,
0.0887514129281044,
0.08569084852933884,
0.08446379005908966,
0.08264040946960449,
0.08181264251470566,
0.0811726525425911,
0.08116176724433899,
0.08102750778198242,
0.07963205128908157,
0.07849816977977753,
0.07782737910747528,
0.07774926722049713,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,235 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M+H]+ | null | null | 323.01381 | 60 | null | null | 4 | 794 | 0.091137 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.096921 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1=CC(=NC(=C1)C(=O)NN)CN2C=CC=C(C2=O)Br",
"C1=CC2=C(... | [
0.09692088514566422,
0.09329254925251007,
0.09114211052656174,
0.09113676846027374,
0.09111841022968292,
0.09098169207572937,
0.08841593563556671,
0.08771969377994537,
0.0858611986041069,
0.0857003852725029,
0.08546134829521179,
0.08476124703884125,
0.0846356675028801,
0.08435866236686707,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,236 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M+H]+ | null | null | 323.01381 | 30 | null | null | 12 | 794 | 0.076244 | C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br | 0.089265 | [
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"C1=CN=CC=C1CNC(=O)CN2C(=O)C(=CC=N2)Br",
"CN1C=C(C=N1)C(=O)NNC(=O)C2=CC=CC=C2Br",
"C1=CC(=CC(=C1)Br)C(=O)NCC(=O)NC2=CC=NN2",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=NC=CN2)Br",
"C1=CC(=NC(=C1)C(=O)NN)CN2C=CC=C(C2=O)Br",
"CN... | [
0.08926521241664886,
0.0877578929066658,
0.08487795293331146,
0.08403107523918152,
0.08108538389205933,
0.08083450794219971,
0.08039736747741699,
0.07959391921758652,
0.07888853549957275,
0.07882171124219894,
0.07778072357177734,
0.07624350488185883,
0.07420835644006729,
0.0741330832242965... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,237 | test | COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br | [M+H]+ | null | null | 323.01381 | 20 | null | null | 95 | 794 | 0.051584 | C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br | 0.083549 | [
"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NCC(=O)N)Br",
"CN1C(=CNC1=O)CC2C=NC(=O)C3=CC=C(N23)Br",
"C1=CC=C(C(=C1)C(=O)NCC(=O)NC2=CC=NN2)Br",
"C1=CC2=C(C(C(=O)N2CC(=O)NCC#N)N)C(=C1)Br",
"C1C(CN1C(=O)C2=CNC(=O)C=C2)N3C=C(C=N3)Br",
"C1C(CN1C(=O)C2=CC(=O)NC=C2)N3C=C(C=N3)Br",
"C1C(NCC(=O)N1)C(=O)NC2=C(C=C(C=C2)C#N)Br"... | [
0.08354943245649338,
0.08049136400222778,
0.07974608242511749,
0.07645576447248459,
0.07587423175573349,
0.07359542697668076,
0.07281136512756348,
0.07168707251548767,
0.07147273421287537,
0.07122009992599487,
0.07109976559877396,
0.07096368819475174,
0.06936608254909515,
0.068969279527664... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,238 | test | Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 | [M+H]+ | null | null | 350.04485 | 20 | null | null | 3 | 8 | 0.039495 | C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl | 0.064948 | [
"C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl",
"CC1=NN=C(S1)N2CC(C2)NC3=C(C=C(C=N3)C(F)(F)F)Cl",
"Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1",
"C1CN(CCN1C2=CC(=NC=N2)Cl)C3=NC(=CS3)C(F)(F)F",
"C1CN(CC1NC2=NN=C(S2)C(F)(F)F)C3=C(C=CC=N3)Cl",
"CC(C(F)(F)F)NC1=C(C=NC2=NC=N[NH+]12)C3=CC=CS3.[Cl-]",
"C1=CC=C(C(... | [
0.06494782119989395,
0.05043841898441315,
0.03949473798274994,
0.036788105964660645,
0.030620152130723,
0.029141493141651154,
0.02029799297451973,
0.01833377219736576
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,239 | test | Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 | [M+H]+ | null | null | 350.04485 | 20 | null | null | 2 | 8 | 0.040153 | C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl | 0.053177 | [
"C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl",
"Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1",
"CC1=NN=C(S1)N2CC(C2)NC3=C(C=C(C=N3)C(F)(F)F)Cl",
"C1CN(CCN1C2=CC(=NC=N2)Cl)C3=NC(=CS3)C(F)(F)F",
"C1CN(CC1NC2=NN=C(S2)C(F)(F)F)C3=C(C=CC=N3)Cl",
"CNC1=NC(=NC=C1C(F)(F)F)NC2=C(C(=NS2)C3CC3)Cl",
"C1=CC=C(C(=C1)NC2... | [
0.05317731201648712,
0.040153130888938904,
0.02767265774309635,
0.02278253063559532,
0.009297029115259647,
0.007573280017822981,
0.006002169102430344,
-0.0020430474542081356
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,240 | test | Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 | [M+H]+ | null | null | 350.04485 | 60 | null | null | 3 | 8 | 0.033097 | C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl | 0.055396 | [
"C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl",
"CC1=NN=C(S1)N2CC(C2)NC3=C(C=C(C=N3)C(F)(F)F)Cl",
"Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1",
"C1CN(CCN1C2=CC(=NC=N2)Cl)C3=NC(=CS3)C(F)(F)F",
"C1CN(CC1NC2=NN=C(S2)C(F)(F)F)C3=C(C=CC=N3)Cl",
"CC(C(F)(F)F)NC1=C(C=NC2=NC=N[NH+]12)C3=CC=CS3.[Cl-]",
"C1=CC=C(C(... | [
0.05539647489786148,
0.04209940880537033,
0.033097103238105774,
0.025261707603931427,
0.025148315355181694,
0.024823103100061417,
0.01835040934383869,
0.0074606952257454395
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,241 | test | Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 | [M+H]+ | null | null | 350.04485 | 30 | null | null | 2 | 8 | 0.041076 | C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl | 0.052516 | [
"C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl",
"Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1",
"C1CN(CCN1C2=CC(=NC=N2)Cl)C3=NC(=CS3)C(F)(F)F",
"CNC1=NC(=NC=C1C(F)(F)F)NC2=C(C(=NS2)C3CC3)Cl",
"CC1=NN=C(S1)N2CC(C2)NC3=C(C=C(C=N3)C(F)(F)F)Cl",
"C1=CC=C(C(=C1)NC2=NC(=NC(=N2)N)Cl)SCCC(F)(F)F",
"C1CN(CC1NC2=NN=C... | [
0.05251622945070267,
0.041075531393289566,
0.02134266309440136,
0.012688620015978813,
0.007521392311900854,
-0.0005302987992763519,
-0.012532912194728851,
-0.0333741270005703
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,242 | test | Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 | [M+H]+ | null | null | 350.04485 | 20 | null | null | 2 | 8 | 0.041025 | C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl | 0.04227 | [
"C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl",
"Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1",
"CC1=NN=C(S1)N2CC(C2)NC3=C(C=C(C=N3)C(F)(F)F)Cl",
"C1CN(CCN1C2=CC(=NC=N2)Cl)C3=NC(=CS3)C(F)(F)F",
"C1CN(CC1NC2=NN=C(S2)C(F)(F)F)C3=C(C=CC=N3)Cl",
"CNC1=NC(=NC=C1C(F)(F)F)NC2=C(C(=NS2)C3CC3)Cl",
"C1=CC=C(C(=C1)NC2... | [
0.042269621044397354,
0.041024696081876755,
0.02008632943034172,
0.014367363415658474,
0.002688806736841798,
-0.0009755674982443452,
-0.0068355826660990715,
-0.013364140875637531
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,243 | test | Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 | [M+H]+ | null | null | 350.04485 | 30 | null | null | 2 | 8 | 0.041075 | C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl | 0.052513 | [
"C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl",
"Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1",
"C1CN(CCN1C2=CC(=NC=N2)Cl)C3=NC(=CS3)C(F)(F)F",
"CNC1=NC(=NC=C1C(F)(F)F)NC2=C(C(=NS2)C3CC3)Cl",
"CC1=NN=C(S1)N2CC(C2)NC3=C(C=C(C=N3)C(F)(F)F)Cl",
"C1=CC=C(C(=C1)NC2=NC(=NC(=N2)N)Cl)SCCC(F)(F)F",
"C1CN(CC1NC2=NN=C... | [
0.05251303315162659,
0.041075024753808975,
0.021343477070331573,
0.012688666582107544,
0.00751908402889967,
-0.0005358024500310421,
-0.01253505889326334,
-0.03337840363383293
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,244 | test | Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 | [M+H]+ | null | null | 350.04485 | 60 | null | null | 3 | 8 | 0.033096 | C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl | 0.055383 | [
"C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl",
"CC1=NN=C(S1)N2CC(C2)NC3=C(C=C(C=N3)C(F)(F)F)Cl",
"Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1",
"C1CN(CCN1C2=CC(=NC=N2)Cl)C3=NC(=CS3)C(F)(F)F",
"C1CN(CC1NC2=NN=C(S2)C(F)(F)F)C3=C(C=CC=N3)Cl",
"CC(C(F)(F)F)NC1=C(C=NC2=NC=N[NH+]12)C3=CC=CS3.[Cl-]",
"C1=CC=C(C(... | [
0.055383212864398956,
0.04210860654711723,
0.03309569135308266,
0.025275781750679016,
0.025157839059829712,
0.0248243547976017,
0.01831912435591221,
0.00746183842420578
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,245 | test | Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 | [M+H]+ | null | null | 350.04485 | 20 | null | null | 2 | 8 | 0.041021 | C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl | 0.042216 | [
"C1=CC(=C(C=C1C2=NC(=CS2)CC(=NNN)N)C(F)(F)F)Cl",
"Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1",
"CC1=NN=C(S1)N2CC(C2)NC3=C(C=C(C=N3)C(F)(F)F)Cl",
"C1CN(CCN1C2=CC(=NC=N2)Cl)C3=NC(=CS3)C(F)(F)F",
"C1CN(CC1NC2=NN=C(S2)C(F)(F)F)C3=C(C=CC=N3)Cl",
"CNC1=NC(=NC=C1C(F)(F)F)NC2=C(C(=NS2)C3CC3)Cl",
"C1=CC=C(C(=C1)NC2... | [
0.04221552610397339,
0.04102050140500069,
0.0200637374073267,
0.014369234442710876,
0.0026681607123464346,
-0.0009933855617418885,
-0.006923481822013855,
-0.013408342376351357
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,246 | test | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | [M-H]- | null | null | 305.03817 | 20 | null | null | 1 | 156 | 0.063075 | Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 | 0.063075 | [
"Clc1ccc(SCCNc2ccc3nnnn3n2)cc1",
"CSC1=NC(=C(C(=N1)NN)C#N)NC2=CC=CC=C2Cl",
"CCSC1=C(C=C(C=C1)Cl)NC=C(C#N)C2=NNN=N2",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)Cl)C#N",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=C(C=C2)C#N)Cl",
"CSC1=NC(=CC(=N1)NN)NC2=C(C=CC(=C2)C#N)Cl",
"CN1C(=NC=N1)C2=C(C=C(C=C2)N=C(NC#N)SC)Cl",
"CC1=CC(=... | [
0.06307454407215118,
0.05360245704650879,
0.04939810559153557,
0.04862656071782112,
0.040341753512620926,
0.039519306272268295,
0.03215402737259865,
0.01662950962781906,
0.015797549858689308,
0.015055554918944836,
0.013466599397361279,
0.013322831131517887,
0.013021605089306831,
0.01251873... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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