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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
508,147 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M+H-H2O]+ | null | null | 274.12986 | 60 | null | null | 1,487 | 3,460 | 0.019303 | CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC | 0.115538 | [
"CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC",
"CC1(CN(C(=O)[N+]1(CC=C)C=C(C#N)C(=O)[O-])C(=N)N)C",
"CC(C)(C)C1CC(=NO1)CNC(=O)C(=NOCC#N)C#N",
"CCC1=C(N=NC(=N1)NC(=O)N(CC#C)CC(=O)O)CC",
"CCCNC(=O)NC(=O)CN1C(=O)C(=C(C(=N1)C)C)C#N",
"CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1",
"CON=C(C#N)C(=O)NCC(=O)NC1(CCCCC1)C#N",... | [
0.11553812772035599,
0.1121368482708931,
0.11081475764513016,
0.1100485548377037,
0.10836920142173767,
0.10664346814155579,
0.1058945581316948,
0.10509070754051208,
0.1043112725019455,
0.10386356711387634,
0.10170669108629227,
0.09936428815126419,
0.09926816821098328,
0.09687453508377075,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,148 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M+H-H2O]+ | null | null | 274.12986 | 30 | null | null | 1,576 | 3,460 | 0.023973 | CC(C)(C)C1CC(=NO1)CNC(=O)C(=NOCC#N)C#N | 0.122083 | [
"CC(C)(C)C1CC(=NO1)CNC(=O)C(=NOCC#N)C#N",
"CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC",
"CC1(CN(C(=O)[N+]1(CC=C)C=C(C#N)C(=O)[O-])C(=N)N)C",
"CCCNC(=O)NC(=O)CN1C(=O)C(=C(C(=N1)C)C)C#N",
"CCC1=C(N=NC(=N1)NC(=O)N(CC#C)CC(=O)O)CC",
"CON=C(C#N)C(=O)NCC(=O)NC1(CCCCC1)C#N",
"CCC(C)NC(=O)CCNC1=C(C=C(C=N1)[N+](=O)[O... | [
0.12208282947540283,
0.12111587822437286,
0.12089221924543381,
0.11822546273469925,
0.1175309419631958,
0.11280671507120132,
0.11277513206005096,
0.11231616884469986,
0.112174853682518,
0.11087337881326675,
0.10737498104572296,
0.10706411302089691,
0.10696018487215042,
0.10541515052318573,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,149 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M+H-H2O]+ | null | null | 274.12986 | 20 | null | null | 1,422 | 3,460 | 0.008585 | CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC | 0.105655 | [
"CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC",
"CC1(CN(C(=O)[N+]1(CC=C)C=C(C#N)C(=O)[O-])C(=N)N)C",
"CC(C)(C)C1CC(=NO1)CNC(=O)C(=NOCC#N)C#N",
"CCC1=C(N=NC(=N1)NC(=O)N(CC#C)CC(=O)O)CC",
"CCCNC(=O)NC(=O)CN1C(=O)C(=C(C(=N1)C)C)C#N",
"CCC(C)NC(=O)CCNC1=C(C=C(C=N1)[N+](=O)[O-])C#N",
"CCC1=C(N=NC(=N1)NC(=O)NC(CC#C)... | [
0.10565507411956787,
0.10529394447803497,
0.10253271460533142,
0.10043718665838242,
0.09995298087596893,
0.09796498715877533,
0.09726373851299286,
0.09700008481740952,
0.09644952416419983,
0.0928129106760025,
0.09205014258623123,
0.09175209701061249,
0.09030380100011826,
0.0900222510099411... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,150 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M+H]+ | null | null | 292.14042 | 20 | null | null | 167 | 3,460 | 0.086195 | C1CCC2=NN(C(=O)N2CC1)CC3=CC=C(O3)C(=O)NN | 0.110253 | [
"C1CCC2=NN(C(=O)N2CC1)CC3=CC=C(O3)C(=O)NN",
"CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC",
"C1CCC2=NN(C(=O)N2CC1)CC3=C(OC=C3)C(=O)NN",
"C1CC(CN(C1)C(=O)CN2C(=O)CNC2=O)C3=CC=NN3",
"CC1=CC(=NC2=C1C(=O)NN2)C(=O)NC3CCNCC3O",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=CN=C3",
"C1CCC2=NN(C(=O)N2CC1)CC3=CC(=CO3)C(=O)NN",
... | [
0.11025267839431763,
0.10977163165807724,
0.10733852535486221,
0.10702025890350342,
0.10698051750659943,
0.10669978708028793,
0.105291947722435,
0.10465440154075623,
0.10437025129795074,
0.10400651395320892,
0.10375849902629852,
0.10373307019472122,
0.10366592556238174,
0.10354281961917877... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,151 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M+H]+ | null | null | 292.14042 | 20 | null | null | 215 | 3,460 | 0.062158 | C1CCC2=NN(C(=O)N2CC1)CC3=CC=C(O3)C(=O)NN | 0.098787 | [
"C1CCC2=NN(C(=O)N2CC1)CC3=CC=C(O3)C(=O)NN",
"C1CCC2=NN(C(=O)N2CC1)CC3=C(OC=C3)C(=O)NN",
"CC1=CC(=NC2=C1C(=O)NN2)C(=O)NC3CCNCC3O",
"CN1C=CCC1C(=O)N2CCN3C=C(N=C3C2)C(=O)NO",
"C1CCC2=NN(C(=O)N2CC1)CC3=CC(=CO3)C(=O)NN",
"C1CCC2=NN(C(=O)N2CC1)CC3=C(C=CO3)C(=O)NN",
"CC1=C(N=CO1)CN2C(=C(N=N2)C(=O)O)C3CCNCC3",
... | [
0.09878721088171005,
0.09204389899969101,
0.09140040725469589,
0.09016336500644684,
0.08881756663322449,
0.08821810781955719,
0.08743323385715485,
0.08575725555419922,
0.08492045104503632,
0.08487896621227264,
0.08452274650335312,
0.0841679722070694,
0.0841345340013504,
0.08294232189655304... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,152 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M+H]+ | null | null | 292.14042 | 60 | null | null | 424 | 3,460 | 0.042308 | CN1C(=O)C(C(=O)N(C1=O)C)C=NCCCN2C=CN=C2 | 0.081788 | [
"CN1C(=O)C(C(=O)N(C1=O)C)C=NCCCN2C=CN=C2",
"CNC(=O)C1=NC2=C(C3CCCCN3C(=O)N2C)C(=O)N1",
"C1CCC2=NN(C(=O)N2CC1)CC3=CC=C(O3)C(=O)NN",
"CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1",
"CC1=CC(=NC2=C1C(=O)NN2)C(=O)NC3CCNCC3O",
"CC(C)NC(=O)CNC1=C2C=NN(C2=NC=C1C(=O)O)C",
"CC(C1=NC(=NO1)C2=CNC(=O)N=C2)OC3CCNCC3",
"C1... | [
0.08178836107254028,
0.08048618584871292,
0.08045057207345963,
0.08045051991939545,
0.07914947718381882,
0.07878060638904572,
0.07425585389137268,
0.07384371012449265,
0.07331739366054535,
0.07297811657190323,
0.07294609397649765,
0.07273030281066895,
0.0720500648021698,
0.0711258351802825... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,153 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M+H]+ | null | null | 292.14042 | 15 | null | null | 126 | 3,460 | 0.065924 | CN1C=CCC1C(=O)N2CCN3C=C(N=C3C2)C(=O)NO | 0.087045 | [
"CN1C=CCC1C(=O)N2CCN3C=C(N=C3C2)C(=O)NO",
"C1CC(C(=O)N(C1)O)NC(=O)NC2=NN=C(C=C2)C3CC3",
"C1CC2C(CC1N2C(=O)N3CCN4C=NN=C4C3)C(=O)O",
"CN1C=C(C(=N1)OC)C(=O)NC2=CN(N=C2)C3CCOC3",
"CN1C(=CC=N1)C(=O)N2CCC(C2)C3=NOC(=N3)COC",
"CN1C=CC(=N1)C(=O)N2CC3C(C2)ON=C3C(=O)N(C)C",
"C1CN(CCC1C2=NNC(=O)N2)C(=O)CCC3=NOC=C3... | [
0.08704537898302078,
0.08690603077411652,
0.08668962866067886,
0.08404751867055893,
0.08345291763544083,
0.0823688954114914,
0.0818926990032196,
0.08152108639478683,
0.08044064790010452,
0.07916242629289627,
0.07891979068517685,
0.07891234755516052,
0.07881209254264832,
0.07828552275896072... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,154 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M+H]+ | null | null | 292.14042 | 20 | null | null | 194 | 3,460 | 0.074089 | CN1C=CCC1C(=O)N2CCN3C=C(N=C3C2)C(=O)NO | 0.10772 | [
"CN1C=CCC1C(=O)N2CCN3C=C(N=C3C2)C(=O)NO",
"C1CC2C(CC1N2C(=O)N3CCN4C=NN=C4C3)C(=O)O",
"C1CCC2=NN(C(=O)N2CC1)CC3=C(C=CO3)C(=O)NN",
"C1CCC2=NN(C(=O)N2CC1)CC3=CC=C(O3)C(=O)NN",
"C1CCC2=NN(C(=O)N2CC1)CC3=C(OC=C3)C(=O)NN",
"C1CN(C(CN1)C(=O)O)CCN2C(=O)N3C=CC=CC3=N2",
"C1CC(=O)NNC1C(=O)N2CCC(C2)OC3=NC=NC=C3",
... | [
0.10771956294775009,
0.09866359084844589,
0.09815000742673874,
0.09779645502567291,
0.09623107314109802,
0.09453360736370087,
0.0941661074757576,
0.09405513107776642,
0.09366312623023987,
0.09344642609357834,
0.09273761510848999,
0.09184245765209198,
0.09173956513404846,
0.0915981680154800... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,155 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+H]+ | null | null | 292.14042 | 20 | null | null | 184 | 3,460 | 0.134776 | CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC | 0.158507 | [
"CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC",
"C1CN(CCC1N2C=CN=N2)C(=O)CN3C(=O)CCC3=O",
"CN(C)CC(=O)NCC1=NC(=NO1)C2=NOC(=C2)C3CC3",
"CC1=NOC(=C1)CC2CN(CC2O)C(=O)C3=CC(=NN3)N",
"CCOC1=NC(=NC=C1)N2CC(C2)OCC3=NC(=NO3)C",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3",
"CCC1=NC(=NN1)C2CN(CCO2)C(=O)C3=NOC(=C3)C",
... | [
0.15850692987442017,
0.15262112021446228,
0.15042760968208313,
0.14911293983459473,
0.14888696372509003,
0.14877746999263763,
0.1483892798423767,
0.14831022918224335,
0.14802409708499908,
0.1476481705904007,
0.1475297510623932,
0.14733192324638367,
0.1472112089395523,
0.14696261286735535,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,156 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+H]+ | null | null | 292.14042 | 20 | null | null | 1,439 | 3,460 | 0.101441 | CC1=CC(=NO1)CN(C)C(=O)C2=NOC(=N2)C3CCCN3 | 0.155286 | [
"CC1=CC(=NO1)CN(C)C(=O)C2=NOC(=N2)C3CCCN3",
"CC1=C(C(=NO1)C)CNC(=O)C2=NOC(=N2)C3CCCN3",
"CCC1=NC(=NN1)C2CN(CCO2)C(=O)C3=NOC(=C3)C",
"CC1=NOC(=C1)C2CCCN2C(=O)NCC3=NOC(=N3)C",
"CC1=CC(=NO1)NC(=O)CCNC(=O)C2=CC(=NN2C)C",
"CC1=CC(=NO1)NC(=O)CN2CCCC2C3=NOC(=N3)C",
"CN1C(=CC(=N1)CO)C(=O)NC2=NNC(=C2)C3CCCO3",
... | [
0.15528638660907745,
0.14972102642059326,
0.14769726991653442,
0.14690589904785156,
0.1449730396270752,
0.14420031011104584,
0.14400583505630493,
0.143468976020813,
0.14270848035812378,
0.14111332595348358,
0.14092035591602325,
0.14045757055282593,
0.13980907201766968,
0.13959141075611115,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,157 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+H]+ | null | null | 292.14042 | 60 | null | null | 97 | 3,460 | 0.108627 | CC1=C(C(=NO1)C)CNC(=O)C2=NOC(=N2)C3CCCN3 | 0.126408 | [
"CC1=C(C(=NO1)C)CNC(=O)C2=NOC(=N2)C3CCCN3",
"CC1=CC(=NO1)CN(C)C(=O)C2=NOC(=N2)C3CCCN3",
"CC1=CC(=NO1)NC(=O)CCNC(=O)C2=CC(=NN2C)C",
"CCC1=NC(=NN1)C2CN(CCO2)C(=O)C3=NOC(=C3)C",
"CN1C(=CC(=N1)CO)C(=O)NC2=NNC(=C2)C3CCCO3",
"CC1=CC(=NO1)NC(=O)NC2(CCCC2)C3=NOC(=N3)C",
"CN1C(=NN(C1=O)CCNC(=O)COC)C2=CN=CC=C2",
... | [
0.12640781700611115,
0.1260928213596344,
0.12509171664714813,
0.12323875725269318,
0.12273154407739639,
0.12218377739191055,
0.11946641653776169,
0.11938086897134781,
0.11930195987224579,
0.11881216615438461,
0.11821271479129791,
0.11805888265371323,
0.11783209443092346,
0.1176757514476776... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,158 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+H]+ | null | null | 292.14042 | 30 | null | null | 472 | 3,460 | 0.111892 | CC1=CC(=NO1)CN(C)C(=O)C2=NOC(=N2)C3CCCN3 | 0.147706 | [
"CC1=CC(=NO1)CN(C)C(=O)C2=NOC(=N2)C3CCCN3",
"CC1=C(C(=NO1)C)CNC(=O)C2=NOC(=N2)C3CCCN3",
"CC1=CC(=NO1)NC(=O)NC2(CCCC2)C3=NOC(=N3)C",
"CCC1=NC(=NN1)C2CN(CCO2)C(=O)C3=NOC(=C3)C",
"CC1=NOC(=C1)C2CCCN2C(=O)NCC3=NOC(=N3)C",
"CN1C(=CC(=N1)CO)C(=O)NC2=NNC(=C2)C3CCCO3",
"CC1=CC(=NO1)NC(=O)CN2CCCC2C3=NOC(=N3)C",
... | [
0.14770600199699402,
0.14399322867393494,
0.14231398701667786,
0.14040516316890717,
0.14022205770015717,
0.1395827680826187,
0.13845598697662354,
0.13834498822689056,
0.1380612552165985,
0.13790594041347504,
0.13684959709644318,
0.13668692111968994,
0.1350322812795639,
0.13417553901672363,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,159 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+H]+ | null | null | 292.14042 | 20 | null | null | 873 | 3,460 | 0.110161 | CC1=CC(=NO1)CN(C)C(=O)C2=NOC(=N2)C3CCCN3 | 0.155224 | [
"CC1=CC(=NO1)CN(C)C(=O)C2=NOC(=N2)C3CCCN3",
"CC1=C(C(=NO1)C)CNC(=O)C2=NOC(=N2)C3CCCN3",
"CC1=NOC(=C1)C2CCCN2C(=O)NCC3=NOC(=N3)C",
"CC1=CC(=NO1)NC(=O)NC2(CCCC2)C3=NOC(=N3)C",
"CCC1=NC(=NN1)C2CN(CCO2)C(=O)C3=NOC(=C3)C",
"CN1C(=CC(=N1)CO)C(=O)NC2=NNC(=C2)C3CCCO3",
"CC1=CC(=NO1)NC(=O)CN2CCCC2C3=NOC(=N3)C",
... | [
0.15522418916225433,
0.14986896514892578,
0.14740189909934998,
0.1472109705209732,
0.1469612866640091,
0.1451725959777832,
0.14512042701244354,
0.14448268711566925,
0.14426583051681519,
0.14228704571723938,
0.14227448403835297,
0.1409064531326294,
0.14071181416511536,
0.13972410559654236,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,160 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+Cl]- | null | null | 358.07461 | 20 | null | null | 68 | 976 | 0.043205 | CN(C)S(=O)(=O)N1C=C(N=C1)CC2CNC(=O)C3=CC=CN23 | 0.067733 | [
"CN(C)S(=O)(=O)N1C=C(N=C1)CC2CNC(=O)C3=CC=CN23",
"CS(=O)(=O)NCCCNC(=O)C1=CC=C(C=C1)N2C=NC=N2",
"CN1C(=O)C=CC2=CN=C(N=C21)NC3CCN(CC3)S(=O)O",
"CC(C(=O)C1=C(N(C(=O)N(C1=O)C)C)N)SC2=NC=CN2C",
"CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-]",
"CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)N",
"C1=CC=C... | [
0.06773346662521362,
0.06611371040344238,
0.06385990977287292,
0.06214726343750954,
0.060568273067474365,
0.060364045202732086,
0.0603402815759182,
0.05963663011789322,
0.05850500985980034,
0.05736887827515602,
0.05645717680454254,
0.05630940943956375,
0.0557255819439888,
0.055622216314077... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,161 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+Cl]- | null | null | 358.07461 | 20 | null | null | 58 | 976 | 0.033765 | CN(C)S(=O)(=O)N1C=C(N=C1)CC2CNC(=O)C3=CC=CN23 | 0.057637 | [
"CN(C)S(=O)(=O)N1C=C(N=C1)CC2CNC(=O)C3=CC=CN23",
"CN1C(=O)C=CC2=CN=C(N=C21)NC3CCN(CC3)S(=O)O",
"CC(C(=O)C1=C(N(C(=O)N(C1=O)C)C)N)SC2=NC=CN2C",
"CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)N",
"CS(=O)(=O)NCCCNC(=O)C1=CC=C(C=C1)N2C=NC=N2",
"CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-]",
"CN1C2=C... | [
0.05763746798038483,
0.057535964995622635,
0.05400238186120987,
0.05105537921190262,
0.05066443234682083,
0.05036670342087746,
0.05027831345796585,
0.049529992043972015,
0.04941306263208389,
0.048247527331113815,
0.04789344221353531,
0.04617868363857269,
0.04518004134297371,
0.044384881854... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,162 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+Cl]- | null | null | 358.07461 | 60 | null | null | 86 | 976 | 0.000937 | [HH].[HH].[HH].C1=CNC2=NC=NC(=C21)C3=CSC(=N3)NC(=O)CCC(=O)O | 0.021548 | [
"[HH].[HH].[HH].C1=CNC2=NC=NC(=C21)C3=CSC(=N3)NC(=O)CCC(=O)O",
"CS(=O)(=O)NCC1=CN2CCN(CC2=N1)C(=O)C3=CC=CN3",
"CNC1=C(C=C(C=C1)S(=O)(=O)NC)NC(=O)C2=CN(C=N2)C",
"CN(C)S(=O)(=O)N1CC(C1)C2=NC3=C(C=CC=C3N2)C(=O)N",
"COCCCNC(=O)CC1CSC2=NC3=C(C=NN3)C(=O)N12",
"C1CN(CCC1NC(=O)NC2=CC=C(C=C2)C#N)S(=O)(=O)N",
"CN... | [
0.021548191085457802,
0.019673006609082222,
0.01906515285372734,
0.013657565228641033,
0.01332802139222622,
0.013254210352897644,
0.013208652846515179,
0.01309937983751297,
0.010801931843161583,
0.010668400675058365,
0.010212063789367676,
0.010152295231819153,
0.010136320255696774,
0.00981... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,163 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+Cl]- | null | null | 358.07461 | 15 | null | null | 33 | 976 | 0.031198 | CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3 | 0.052801 | [
"CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3",
"CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-]",
"CS(=O)(=O)N1CCC(CC1)N2C(=O)N(N=N2)C3=CC=CC=C3",
"CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)N",
"C1CNCCC1N2C=C(C=N2)C3=C(N(C=C3)S(=O)(=O)N)C=O",
"CN1C(=O)C=CC2=CN=C(N=C21)NC3CCN(CC3)S(=O)O",
"CC(... | [
0.052800510078668594,
0.052073415368795395,
0.04996189847588539,
0.04888902232050896,
0.04793272167444229,
0.046843986958265305,
0.04404230788350105,
0.04341676086187363,
0.04045365750789642,
0.03930912911891937,
0.039164990186691284,
0.039153799414634705,
0.03891165554523468,
0.0387062281... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,164 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+Cl]- | null | null | 358.07461 | 20 | null | null | 86 | 976 | 0.000937 | [HH].[HH].[HH].C1=CNC2=NC=NC(=C21)C3=CSC(=N3)NC(=O)CCC(=O)O | 0.021548 | [
"[HH].[HH].[HH].C1=CNC2=NC=NC(=C21)C3=CSC(=N3)NC(=O)CCC(=O)O",
"CS(=O)(=O)NCC1=CN2CCN(CC2=N1)C(=O)C3=CC=CN3",
"CNC1=C(C=C(C=C1)S(=O)(=O)NC)NC(=O)C2=CN(C=N2)C",
"CN(C)S(=O)(=O)N1CC(C1)C2=NC3=C(C=CC=C3N2)C(=O)N",
"COCCCNC(=O)CC1CSC2=NC3=C(C=NN3)C(=O)N12",
"C1CN(CCC1NC(=O)NC2=CC=C(C=C2)C#N)S(=O)(=O)N",
"CN... | [
0.021548191085457802,
0.019673006609082222,
0.01906515285372734,
0.013657565228641033,
0.01332802139222622,
0.013254210352897644,
0.013208652846515179,
0.01309937983751297,
0.010801931843161583,
0.010668400675058365,
0.010212063789367676,
0.010152295231819153,
0.010136320255696774,
0.00981... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,165 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+FA]- | null | null | 368.10341 | 20 | null | null | 47 | 976 | 0.044098 | CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-] | 0.071619 | [
"CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-]",
"CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)N",
"CC(C(=O)C1=C(N(C(=O)N(C1=O)C)C)N)SC2=NC=CN2C",
"CS(=O)(=O)N1CCC(CC1)N2C(=O)N(N=N2)C3=CC=CC=C3",
"CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3",
"CS(=O)(=O)N1CCC(CC1)C2=NN3C=CC=NC3=C2C(=O)N",
"C1C... | [
0.07161933183670044,
0.06620711088180542,
0.06432047486305237,
0.06164048984646797,
0.061108481138944626,
0.060937389731407166,
0.060319043695926666,
0.05830654501914978,
0.05760284513235092,
0.055024463683366776,
0.054873183369636536,
0.05484843999147415,
0.05453941598534584,
0.0544553175... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,166 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+FA]- | null | null | 368.10341 | 20 | null | null | 47 | 976 | 0.043932 | CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-] | 0.07143 | [
"CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-]",
"CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)N",
"CC(C(=O)C1=C(N(C(=O)N(C1=O)C)C)N)SC2=NC=CN2C",
"CS(=O)(=O)N1CCC(CC1)N2C(=O)N(N=N2)C3=CC=CC=C3",
"CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3",
"CS(=O)(=O)N1CCC(CC1)C2=NN3C=CC=NC3=C2C(=O)N",
"C1C... | [
0.07143007218837738,
0.06603318452835083,
0.06415925920009613,
0.06146377697587013,
0.060931164771318436,
0.060745175927877426,
0.06008988246321678,
0.058160003274679184,
0.05741790682077408,
0.05485878884792328,
0.05472712591290474,
0.054680321365594864,
0.05438368022441864,
0.05429517477... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,167 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+FA]- | null | null | 368.10341 | 60 | null | null | 47 | 976 | 0.042258 | CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-] | 0.069488 | [
"CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-]",
"CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)N",
"CC(C(=O)C1=C(N(C(=O)N(C1=O)C)C)N)SC2=NC=CN2C",
"CS(=O)(=O)N1CCC(CC1)N2C(=O)N(N=N2)C3=CC=CC=C3",
"CS(=O)(=O)N1CCC(CC1)C2=NN3C=CC=NC3=C2C(=O)N",
"CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3",
"C1C... | [
0.06948816776275635,
0.06467199325561523,
0.062427159398794174,
0.059481777250766754,
0.059435270726680756,
0.05870413780212402,
0.05764491483569145,
0.05693039670586586,
0.05501224100589752,
0.05375473201274872,
0.05337674543261528,
0.05334918200969696,
0.0531972199678421,
0.0530793815851... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,168 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+FA]- | null | null | 368.10341 | 15 | null | null | 47 | 976 | 0.043107 | CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-] | 0.070501 | [
"CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-]",
"CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)N",
"CC(C(=O)C1=C(N(C(=O)N(C1=O)C)C)N)SC2=NC=CN2C",
"CS(=O)(=O)N1CCC(CC1)N2C(=O)N(N=N2)C3=CC=CC=C3",
"CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3",
"CS(=O)(=O)N1CCC(CC1)C2=NN3C=CC=NC3=C2C(=O)N",
"C1C... | [
0.07050061970949173,
0.06521959602832794,
0.06334687769412994,
0.06054779514670372,
0.059989698231220245,
0.059830665588378906,
0.05893711373209953,
0.05744899436831474,
0.05644536018371582,
0.054068658500909805,
0.05405638366937637,
0.05392049625515938,
0.053633637726306915,
0.05353910103... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,169 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+FA]- | null | null | 368.10341 | 20 | null | null | 47 | 976 | 0.042859 | CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-] | 0.070203 | [
"CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-]",
"CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)N",
"CC(C(=O)C1=C(N(C(=O)N(C1=O)C)C)N)SC2=NC=CN2C",
"CS(=O)(=O)N1CCC(CC1)N2C(=O)N(N=N2)C3=CC=CC=C3",
"CS(=O)(=O)N1CCC(CC1)C2=NN3C=CC=NC3=C2C(=O)N",
"CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3",
"C1C... | [
0.07020298391580582,
0.06515815109014511,
0.06300830841064453,
0.060179196298122406,
0.059971652925014496,
0.059461839497089386,
0.058486636728048325,
0.05737224221229553,
0.05580197274684906,
0.05416698008775711,
0.05387040227651596,
0.05380614101886749,
0.05362240970134735,
0.05356114730... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,170 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+FA]- | null | null | 368.10341 | 60 | null | null | 47 | 976 | 0.042452 | CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-] | 0.069834 | [
"CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-]",
"CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)N",
"CC(C(=O)C1=C(N(C(=O)N(C1=O)C)C)N)SC2=NC=CN2C",
"CS(=O)(=O)N1CCC(CC1)N2C(=O)N(N=N2)C3=CC=CC=C3",
"CS(=O)(=O)N1CCC(CC1)C2=NN3C=CC=NC3=C2C(=O)N",
"CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3",
"C1C... | [
0.0698341354727745,
0.06490793824195862,
0.06268137693405151,
0.05975335091352463,
0.05963205173611641,
0.05902797728776932,
0.05803702026605606,
0.05708108842372894,
0.05536665767431259,
0.05386621132493019,
0.05360141023993492,
0.053526051342487335,
0.05337052792310715,
0.053224794566631... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,171 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+FA]- | null | null | 368.10341 | 15 | null | null | 47 | 976 | 0.043269 | CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-] | 0.070799 | [
"CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-]",
"CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)N",
"CC(C(=O)C1=C(N(C(=O)N(C1=O)C)C)N)SC2=NC=CN2C",
"CS(=O)(=O)N1CCC(CC1)N2C(=O)N(N=N2)C3=CC=CC=C3",
"CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3",
"CS(=O)(=O)N1CCC(CC1)C2=NN3C=CC=NC3=C2C(=O)N",
"C1C... | [
0.07079926133155823,
0.06542219966650009,
0.06356000900268555,
0.0607793852686882,
0.060268912464380264,
0.05999834090471268,
0.05927623435854912,
0.05757114291191101,
0.05674528703093529,
0.05425630509853363,
0.05420462787151337,
0.05401148647069931,
0.053778503090143204,
0.05366142466664... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,172 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+FA]- | null | null | 368.10341 | 20 | null | null | 47 | 976 | 0.043436 | CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-] | 0.071055 | [
"CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)N=[N+]=[N-]",
"CC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)N",
"CC(C(=O)C1=C(N(C(=O)N(C1=O)C)C)N)SC2=NC=CN2C",
"CS(=O)(=O)N1CCC(CC1)N2C(=O)N(N=N2)C3=CC=CC=C3",
"CS(=O)(=O)N1CCC(CC1)C2=NN3C=CC=NC3=C2C(=O)N",
"CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3",
"C1C... | [
0.07105518877506256,
0.06575162708759308,
0.06370468437671661,
0.06093020737171173,
0.06052752956748009,
0.060323793441057205,
0.05950312688946724,
0.057834699749946594,
0.05676231533288956,
0.054513879120349884,
0.05448620766401291,
0.05426690727472305,
0.05412575230002403,
0.053979724645... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,173 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+H]+ | null | null | 324.11249 | 20 | null | null | 362 | 976 | 0.098261 | CN1C(=CC=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC | 0.130955 | [
"CN1C(=CC=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC",
"CCN1CCN(C(=O)C1=O)CC(=O)NC2=NC(=NS2)C3CC3",
"CC1=NC(=CS1)C2=NN(C(=N2)CC3COCCN3)CC(=O)O",
"C1CN(CCN1CC2=NN=C(O2)C3=CC=CC=C3)S(=O)(=O)N",
"CC1=NC(=NC=C1)N2CCN(CC2)S(=O)(=O)CC3=NOC=C3",
"CN1CC(CC1C2=NC(=NO2)C3=CC=NC=C3)NS(=O)(=O)C",
"CN1C=C(C=N1)C2C(CCO2)C(=O)N... | [
0.13095532357692719,
0.13010673224925995,
0.12974634766578674,
0.12934395670890808,
0.12933404743671417,
0.12863779067993164,
0.12859639525413513,
0.1282167136669159,
0.12691278755664825,
0.12680882215499878,
0.12653601169586182,
0.12652230262756348,
0.1260860562324524,
0.12512421607971191... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,174 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+H]+ | null | null | 324.11249 | 20 | null | null | 497 | 976 | 0.085634 | CN1C(=CC=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC | 0.130762 | [
"CN1C(=CC=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC",
"CCN1CCN(C(=O)C1=O)CC(=O)NC2=NC(=NS2)C3CC3",
"CC1=NC(=NC=C1)N2CCN(CC2)S(=O)(=O)CC3=NOC=C3",
"CN1C=C(C=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC",
"C1CN(CCN1C(=O)C2CSCN2)C(=O)C3=NNC(=O)C=C3",
"COCC1=NSC(=N1)N2CCC(C2)OC3=NC=C(C=N3)OC",
"C1CC(C1)(C2=NOC(=N2)CCNS(=O)(=O)C... | [
0.13076244294643402,
0.12731090188026428,
0.12700314819812775,
0.12599651515483856,
0.1257827877998352,
0.1254025101661682,
0.12477712333202362,
0.12457418441772461,
0.12352825701236725,
0.12282247841358185,
0.12269391119480133,
0.12130710482597351,
0.1207306906580925,
0.12039463967084885,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,175 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+H]+ | null | null | 324.11249 | 60 | null | null | 643 | 976 | 0.0618 | C1CN(CCN1C(=O)C2CSCN2)C(=O)C3=NNC(=O)C=C3 | 0.121531 | [
"C1CN(CCN1C(=O)C2CSCN2)C(=O)C3=NNC(=O)C=C3",
"CCN1CCN(C(=O)C1=O)CC(=O)NC2=NC(=NS2)C3CC3",
"CN1C=CN=C1SCCNC(=O)C2=CC(=NC(=N2)OC)OC",
"CC1=NSC(=C1C(=O)N2CCC3(CC2)C(=O)NC(=O)N3)NC",
"CC1=NC(=NC=C1)N2CCN(CC2)S(=O)(=O)CC3=NOC=C3",
"CN1C(=CC=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC",
"CN1CC(CCC1=O)NC(=O)C(=O)NC2=NC(=... | [
0.1215309351682663,
0.12093284726142883,
0.11576807498931885,
0.11054352670907974,
0.10980983078479767,
0.1094733402132988,
0.10879674553871155,
0.10801835358142853,
0.10790923982858658,
0.1066541075706482,
0.10650363564491272,
0.10611206293106079,
0.10609415173530579,
0.1053638607263565,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,176 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+H]+ | null | null | 324.11249 | 30 | null | null | 337 | 976 | 0.08961 | CN1C(=CC=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC | 0.134682 | [
"CN1C(=CC=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC",
"CN1C=C(C=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC",
"CC(C)(C1=NOC(=N1)CC2=CSC(=N2)N3CCNC3=O)OC",
"COCC1=NSC(=N1)N2CCC(C2)OC3=NC=C(C=N3)OC",
"CN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)OC)OC)N",
"CCN1CCN(C(=O)C1=O)CC(=O)NC2=NC(=NS2)C3CC3",
"C1CN(CCN1C(=O)C2CSCN2)C(=O)C3=NNC(=O... | [
0.13468194007873535,
0.12761281430721283,
0.12565112113952637,
0.12546546757221222,
0.12491540610790253,
0.12455561012029648,
0.12393347918987274,
0.12342875450849533,
0.12281829863786697,
0.1225171834230423,
0.12203940004110336,
0.12200886011123657,
0.12200573086738586,
0.1218853816390037... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,177 | test | Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1 | [M+H]+ | null | null | 324.11249 | 20 | null | null | 330 | 976 | 0.094828 | CN1C(=CC=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC | 0.135124 | [
"CN1C(=CC=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC",
"CC(C)(C1=NOC(=N1)CC2=CSC(=N2)N3CCNC3=O)OC",
"CC1=CC(=NO1)NC2=NC=CC(=N2)N(C)C3CCS(=O)(=O)C3",
"COCC1=NSC(=N1)N2CCC(C2)OC3=NC=C(C=N3)OC",
"CC(C1=C(SN=C1OC)OC)NC(=O)C2(CC2)N3C=CN=N3",
"CN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)OC)OC)N",
"CCOC(C)C1=NOC(=N1)CC2=CSC(=N2)N3... | [
0.1351242959499359,
0.13396653532981873,
0.13371680676937103,
0.1317700743675232,
0.13153065741062164,
0.1304313689470291,
0.12922459840774536,
0.12848791480064392,
0.12762930989265442,
0.1267281174659729,
0.12655699253082275,
0.1263558715581894,
0.12634903192520142,
0.12603864073753357,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,178 | test | CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1 | [M+H]+ | null | null | 324.11249 | 20 | null | null | 304 | 976 | 0.075629 | CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C | 0.133817 | [
"CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C",
"CCOC1COCC1N2C=C(N=N2)C(=O)NC3=CC(=NS3)C",
"C1COCCN1C2=NN=C(N2CC3=CC=CO3)SCC(=O)N",
"CCC1C2CC(=C(N2C1=O)C(=O)O)SCC3=NN(N=C3N)C",
"CCOC(=O)N1CCN(CC1)C2=NN3C(=O)C=C(N=C3S2)C",
"C1CCOC(C1)CN2N=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)N",
"C1COCC(C1NC(=O)CN2C=CN=N2)OCC3=CSC=... | [
0.1338171660900116,
0.10739545524120331,
0.1065300703048706,
0.10611675679683685,
0.10508483648300171,
0.10488991439342499,
0.10483117401599884,
0.10475193709135056,
0.10451669991016388,
0.10420169681310654,
0.10379621386528015,
0.10246527940034866,
0.09945670515298843,
0.09943357110023499... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,179 | test | CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1 | [M+H]+ | null | null | 324.11249 | 20 | null | null | 148 | 976 | 0.07842 | CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C | 0.135499 | [
"CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C",
"CCOC(=O)N1CCN(CC1)C2=NN3C(=O)C=C(N=C3S2)C",
"C1CC(C2=CC=CC=C21)(C3=NNN=N3)NCCCS(=O)(=O)O",
"C1CCOC(C1)CN2N=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)N",
"C1CCC(CC1)CCC2=NN3C(=O)C(=C(N=C3S2)N)[N+](=O)[O-]",
"C1CC(CCC1C2=C(C(=CC=C2)S(=O)(=O)N)C3=NNN=N3)O",
"C1CC1NC2=C3C(=N... | [
0.13549919426441193,
0.10597720742225647,
0.10342435538768768,
0.1028682291507721,
0.10235121846199036,
0.10207054018974304,
0.10202370584011078,
0.10106322169303894,
0.09930401295423508,
0.09913867712020874,
0.09890137612819672,
0.09887213259935379,
0.09821663051843643,
0.0979280471801757... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,180 | test | CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1 | [M+H]+ | null | null | 324.11249 | 60 | null | null | 583 | 976 | 0.066429 | CN1C(=CC=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC | 0.112922 | [
"CN1C(=CC=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC",
"CN1C(=CC(=N1)OC)NC(=O)N2CCOC(C2)C3=NC=CS3",
"C1COCC(C1NC(=O)CN2C=CN=N2)OCC3=CSC=N3",
"CC(C1=C(SN=C1OC)OC)NC(=O)C2(CC2)N3C=CN=N3",
"CCN1CCN(C(=O)C1=O)CC(=O)NC2=NC(=NS2)C3CC3",
"CN1C=C(C=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC",
"CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=C... | [
0.11292189359664917,
0.11106445640325546,
0.10732562094926834,
0.10727424174547195,
0.10508938878774643,
0.10431329160928726,
0.10377969592809677,
0.10329633951187134,
0.10187900811433792,
0.10075471550226212,
0.10057821869850159,
0.10042204707860947,
0.10022909194231033,
0.099783077836036... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,181 | test | CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1 | [M+H]+ | null | null | 324.11249 | 15 | null | null | 13 | 976 | 0.053076 | CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C | 0.083172 | [
"CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C",
"CC(C1CCCO1)NC(=O)CN2C(=O)N(N=N2)C3=CC=CS3",
"CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3",
"C1CCC(CC1)CCC2=NN3C(=C(C(=O)N=C3S2)[N+](=O)[O-])N",
"CCOC(=O)N1CCN(CC1)C2=NN3C(=O)C=C(N=C3S2)C",
"CS(=O)(=O)N1CCC(CC1)N2C(=O)N(N=N2)C3=CC=CC=C3",
"CCC1CN(CCO1)C(=O)... | [
0.08317185938358307,
0.06733214855194092,
0.059614814817905426,
0.05946054682135582,
0.05928529053926468,
0.05726887658238411,
0.05664578452706337,
0.05584368854761124,
0.05558742210268974,
0.055393680930137634,
0.05471492558717728,
0.05402838811278343,
0.05307619646191597,
0.0526484027504... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,182 | test | CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1 | [M+H]+ | null | null | 324.11249 | 20 | null | null | 38 | 976 | 0.04149 | CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C | 0.084135 | [
"CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C",
"CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3",
"CC(C1CCCO1)NC(=O)CN2C(=O)N(N=N2)C3=CC=CS3",
"CC1=CC(=O)NC2=NN=C(N12)SCC(=O)NCC3CCCO3",
"C1CCC(CC1)CCC2=NN3C(=C(C(=O)N=C3S2)[N+](=O)[O-])N",
"CS(=O)(=O)N1CCC(CC1)N2C(=O)N(N=N2)C3=CC=CC=C3",
"CCOC(=O)N1CCN(CC1)C... | [
0.08413480222225189,
0.060974664986133575,
0.05901726335287094,
0.058161262422800064,
0.05766959860920906,
0.057022370398044586,
0.056601621210575104,
0.05498136952519417,
0.05425548180937767,
0.0526326522231102,
0.05249983072280884,
0.05149786174297333,
0.0514833927154541,
0.0491688922047... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,183 | test | CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 | [M+H]+ | null | null | 324.11249 | 20 | null | null | 882 | 976 | 0.044256 | CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C | 0.127006 | [
"CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C",
"C1COCCN1C2=NN=C(N2CC3=CC=CO3)SCC(=O)N",
"CC1=NN=C(S1)C(C)N2C=C(N=N2)C3(CCC4COC3O4)O",
"CCC1C2CC(=C(N2C1=O)C(=O)O)SCC3=NN(N=C3N)C",
"CCOC1COCC1N2C=C(N=N2)C(=O)NC3=CC(=NS3)C",
"C1CCOC(C1)CN2N=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)N",
"C1CC1NC2=C3C(=NC(=N2)N)N(C(=O)S3)C... | [
0.12700647115707397,
0.10972948372364044,
0.10768929123878479,
0.10739291459321976,
0.10710757970809937,
0.10665218532085419,
0.10648522526025772,
0.10600113868713379,
0.10482139140367508,
0.10299241542816162,
0.10252935439348221,
0.10167130082845688,
0.10103069245815277,
0.100971020758152... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,184 | test | CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 | [M+H]+ | null | null | 324.11249 | 20 | null | null | 710 | 976 | 0.045344 | CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C | 0.130601 | [
"CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C",
"C1CC1NC2=C3C(=NC(=N2)N)N(C(=O)S3)C4CCC(O4)CO",
"C1CCOC(C1)CN2N=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)N",
"C1CC(C2=CC=CC=C21)(C3=NNN=N3)NCCCS(=O)(=O)O",
"CCOC(=O)N1CCN(CC1)C2=NN3C(=O)C=C(N=C3S2)C",
"C1CCC(CC1)CCC2=NN3C(=O)C(=C(N=C3S2)N)[N+](=O)[O-]",
"C1CC(CCC1C2=C(C(... | [
0.13060122728347778,
0.10166897624731064,
0.10033416748046875,
0.09975257515907288,
0.09838224947452545,
0.09790174663066864,
0.09697236120700836,
0.09583380073308945,
0.09523381292819977,
0.09512131661176682,
0.09431607276201248,
0.09427374601364136,
0.09346319735050201,
0.093045920133590... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,185 | test | CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 | [M+H]+ | null | null | 324.11249 | 60 | null | null | 855 | 976 | 0.056384 | CC(C1=C(SN=C1OC)OC)NC(=O)C2(CC2)N3C=CN=N3 | 0.123968 | [
"CC(C1=C(SN=C1OC)OC)NC(=O)C2(CC2)N3C=CN=N3",
"CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C",
"CN1C(=CC=N1)C2C(CCO2)C(=O)NC3=NC(=NS3)COC",
"CCC1C2CC(=C(N2C1=O)C(=O)O)SCC3=NN(N=C3N)C",
"C1COCC(C1NC(=O)CN2C=CN=N2)OCC3=CSC=N3",
"CC1=CC(=NO1)NC2=NC=CC(=N2)N(C)C3CCS(=O)(=O)C3",
"CC(C)(C1=NOC(=N1)CC2=CSC(=N2)N3CC... | [
0.1239682137966156,
0.12071311473846436,
0.12034884095191956,
0.11677393317222595,
0.11585400998592377,
0.11558018624782562,
0.1150573194026947,
0.11453872174024582,
0.11448410898447037,
0.1139894649386406,
0.11377266049385071,
0.11375881731510162,
0.11281751096248627,
0.11274726688861847,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,186 | test | CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 | [M+H]+ | null | null | 324.11249 | 30 | null | null | 603 | 976 | 0.009857 | CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C | 0.070115 | [
"CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C",
"CC1CCCCC12C(=O)N(C(=O)N2)CC(=O)NC3=NN=CS3",
"C1CCC2(CC1)C(=O)N(C(=O)N2)CCC(=O)NC3=NN=CS3",
"CC(C1CCCO1)NC(=O)CN2C(=O)N(N=N2)C3=CC=CS3",
"CCOC(=O)N1CCC(CC1)NC(=O)C2=CN3C(=N2)SC=N3",
"CC1CCC2(CC1)C(=O)N(C(=O)N2)CC(=O)NC3=NN=CS3",
"C1COCC(C1NC(=O)CN2C=CN=N2)OCC... | [
0.07011537998914719,
0.06602619588375092,
0.05939309671521187,
0.056628767400979996,
0.054680828005075455,
0.05411510169506073,
0.051395632326602936,
0.05135452002286911,
0.05033833160996437,
0.048758286982774734,
0.04829077795147896,
0.04751615971326828,
0.047166500240564346,
0.0471250861... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,187 | test | CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 | [M+H]+ | null | null | 324.11249 | 20 | null | null | 240 | 976 | 0.022254 | CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C | 0.083643 | [
"CCOC(=O)N1CCN(CC1)C(=O)C2=C(N=C3N2N=CS3)C",
"CC(C)(C)OC(=O)NC1=C2C(=NN1)N=C(S2)NC(=O)C3CC3",
"CC(C1CCCO1)NC(=O)CN2C(=O)N(N=N2)C3=CC=CS3",
"C1CCC(CC1)CCC2=NN3C(=C(C(=O)N=C3S2)[N+](=O)[O-])N",
"CC1=CC(=O)NC2=NN=C(N12)SCC(=O)NCC3CCCO3",
"CS(=O)(=O)N1CCC(CC1)N2C(=O)N(N=N2)C3=CC=CC=C3",
"CCOC(=O)N1CCN(CC1)C... | [
0.08364322781562805,
0.06114824116230011,
0.05848901718854904,
0.057442743331193924,
0.05739963427186012,
0.05710248276591301,
0.05668972060084343,
0.054794441908597946,
0.05369829013943672,
0.05205679312348366,
0.05191303789615631,
0.050941675901412964,
0.050813354551792145,
0.04868178442... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,188 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 20 | null | null | 11 | 16 | 0.069677 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.104294 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.10429363697767258,
0.09712579846382141,
0.09534582495689392,
0.09388434141874313,
0.09208647161722183,
0.08527856320142746,
0.08503736555576324,
0.08340266346931458,
0.07952729612588882,
0.0745038092136383,
0.06967739760875702,
0.06787955015897751,
0.06444589793682098,
0.0566206835210323... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,189 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 20 | null | null | 12 | 16 | 0.089606 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.118971 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.11897137016057968,
0.11801837384700775,
0.11713176965713501,
0.11696028709411621,
0.11520502716302872,
0.10271450132131577,
0.10256360471248627,
0.10199467092752457,
0.1003555878996849,
0.09409680217504501,
0.09247776120901108,
0.0896056517958641,
0.08520708233118057,
0.07622593641281128... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,190 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 60 | null | null | 11 | 16 | 0.060894 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.096315 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.09631538391113281,
0.08949530124664307,
0.08620774745941162,
0.08373606204986572,
0.0828128531575203,
0.07865117490291595,
0.07763762772083282,
0.0761832594871521,
0.07239353656768799,
0.0657135620713234,
0.060893744230270386,
0.060882218182086945,
0.052246492356061935,
0.046492367982864... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,191 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 30 | null | null | 11 | 16 | 0.068692 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.100039 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.10003869980573654,
0.09372846782207489,
0.0920214056968689,
0.09035800397396088,
0.08832758665084839,
0.08395888656377792,
0.08273038268089294,
0.07946297526359558,
0.07556287944316864,
0.07271350920200348,
0.0686921551823616,
0.0662175863981247,
0.06560570746660233,
0.05770739167928696,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,192 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 20 | null | null | 12 | 16 | 0.087574 | CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.116979 | [
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.11697866767644882,
0.11640748381614685,
0.1147376075387001,
0.1143476665019989,
0.1130799725651741,
0.10293363034725189,
0.10245701670646667,
0.1024392694234848,
0.09945738315582275,
0.09229521453380585,
0.09192875772714615,
0.08757361769676208,
0.08430387824773788,
0.0756324976682663,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,193 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 45 | null | null | 12 | 16 | 0.129014 | CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O | 0.158867 | [
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1(OC2C(OC(C2O1)N3C4=C(C(=O)NC(=N4)N)NC3=S)COS(=O)(=O)O)C",
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC"... | [
0.1588665097951889,
0.154407799243927,
0.15396395325660706,
0.15278708934783936,
0.14799466729164124,
0.14203061163425446,
0.13732701539993286,
0.13494250178337097,
0.1349051147699356,
0.13182760775089264,
0.1314278542995453,
0.12901386618614197,
0.12857334315776825,
0.1273525208234787,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,194 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 45 | null | null | 12 | 16 | 0.135444 | CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O | 0.160808 | [
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC1(OC2C(OC(C2O1)N3C4=C(C(=O)NC(=N4)N)NC3=S)COS(=O)(=O)O)C",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"COC1=NC=C(C=C1)S(=O)(=O)N=C(C2CCC3CN2C(=O)N3OS(=O)(=O)O)N... | [
0.16080757975578308,
0.15973535180091858,
0.1548304259777069,
0.15401583909988403,
0.1455339640378952,
0.14535470306873322,
0.14525866508483887,
0.14122943580150604,
0.13965682685375214,
0.13957864046096802,
0.1369793713092804,
0.135443776845932,
0.1334695667028427,
0.13306617736816406,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,195 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 20 | null | null | 11 | 16 | 0.114074 | COC1=NC=C(C=C1)S(=O)(=O)N=C(C2CCC3CN2C(=O)N3OS(=O)(=O)O)N | 0.140363 | [
"COC1=NC=C(C=C1)S(=O)(=O)N=C(C2CCC3CN2C(=O)N3OS(=O)(=O)O)N",
"CC1(OC2C(OC(C2O1)N3C4=C(C(=O)NC(=N4)N)NC3=S)COS(=O)(=O)O)C",
"COC1=CN=C(C=C1)S(=O)(=O)N=C(C2CCC3CN2C(=O)N3OS(=O)(=O)O)N",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C"... | [
0.14036309719085693,
0.13941481709480286,
0.13914507627487183,
0.1374751627445221,
0.13563132286071777,
0.1352989673614502,
0.12397143244743347,
0.12380922585725784,
0.11696439981460571,
0.11650265008211136,
0.11407376825809479,
0.11351267993450165,
0.11294303089380264,
0.1118629202246666,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,196 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 60 | null | null | 13 | 16 | 0.117265 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.143497 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1(OC2C(OC(C2O1)N3C4=C(C(=O)NC(=N4)N)NC3=S)COS(=O)(=O)O)C"... | [
0.14349694550037384,
0.1434963345527649,
0.1392880082130432,
0.13867323100566864,
0.1353602260351181,
0.130271777510643,
0.12654416263103485,
0.12556092441082,
0.12434808909893036,
0.12327611446380615,
0.12015624344348907,
0.11760015785694122,
0.11726503074169159,
0.11135329306125641,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,197 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 45 | null | null | 13 | 16 | 0.115203 | CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.147657 | [
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=... | [
0.1476573944091797,
0.14619439840316772,
0.14467056095600128,
0.14137637615203857,
0.13612188398838043,
0.13394774496555328,
0.13144299387931824,
0.12870483100414276,
0.12787605822086334,
0.12777277827262878,
0.12339324504137039,
0.11541452258825302,
0.11520323157310486,
0.1090986058115959... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,198 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 20 | null | null | 11 | 16 | 0.071433 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.108395 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.10839521884918213,
0.09894853830337524,
0.09869114309549332,
0.09764902293682098,
0.09636969864368439,
0.08921808004379272,
0.08661529421806335,
0.08477611839771271,
0.08056025952100754,
0.07731574773788452,
0.0714331567287445,
0.07091446965932846,
0.0694437175989151,
0.05870087444782257... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,199 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 20 | null | null | 12 | 16 | 0.08727 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.120167 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=... | [
0.12016729265451431,
0.11572578549385071,
0.11517523229122162,
0.11321259289979935,
0.11297410726547241,
0.10254616290330887,
0.09926503896713257,
0.09834666550159454,
0.09453195333480835,
0.09301412105560303,
0.09262228012084961,
0.08726990222930908,
0.08264954388141632,
0.074452884495258... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,200 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 60 | null | null | 11 | 16 | 0.065715 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.102833 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.10283326357603073,
0.09379144012928009,
0.09251230210065842,
0.09061745554208755,
0.08969250321388245,
0.08400976657867432,
0.0825917050242424,
0.08020581305027008,
0.07610219717025757,
0.07136023044586182,
0.06571533530950546,
0.06514374166727066,
0.061714980751276016,
0.051753073930740... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,201 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 30 | null | null | 12 | 16 | 0.073606 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.106806 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.1068061962723732,
0.0996997058391571,
0.09819617122411728,
0.09762642532587051,
0.09649717062711716,
0.09119223058223724,
0.08669288456439972,
0.08366778492927551,
0.07954081147909164,
0.07878884673118591,
0.07732683420181274,
0.07360606640577316,
0.07056315988302231,
0.06290611624717712... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,202 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 20 | null | null | 12 | 16 | 0.083592 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.111558 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.11155788600444794,
0.1099100261926651,
0.10947113484144211,
0.10875990241765976,
0.10688422620296478,
0.0967010036110878,
0.09633052349090576,
0.09477093070745468,
0.09251891076564789,
0.08774252235889435,
0.08710376173257828,
0.08359241485595703,
0.07931231707334518,
0.0725727528333664,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,203 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 60 | null | null | 11 | 16 | 0.065711 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.102829 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.10282900929450989,
0.09378628432750702,
0.09250669181346893,
0.0906132161617279,
0.08968831598758698,
0.0840086042881012,
0.08258955925703049,
0.08020144701004028,
0.0760992020368576,
0.07135699689388275,
0.06571129709482193,
0.06514238566160202,
0.06171412765979767,
0.05175069347023964,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,204 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 30 | null | null | 12 | 16 | 0.073608 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.106808 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.1068083718419075,
0.09970101714134216,
0.09819821268320084,
0.09762855619192123,
0.09649838507175446,
0.09119226038455963,
0.08669368922710419,
0.08366957306861877,
0.07954194396734238,
0.07878999412059784,
0.07732582837343216,
0.07360758632421494,
0.07056359946727753,
0.0629071965813636... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,205 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M-H]- | null | null | 434.04458 | 20 | null | null | 12 | 16 | 0.083594 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.111559 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.11155907064676285,
0.10991396754980087,
0.10947543382644653,
0.10876431316137314,
0.10688980668783188,
0.09670507907867432,
0.09633485227823257,
0.09477479010820389,
0.09252354502677917,
0.0877450555562973,
0.08710885792970657,
0.08359388262033463,
0.07931564748287201,
0.0725696086883544... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,206 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 20 | null | null | 12 | 16 | 0.116294 | CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C | 0.151813 | [
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1(OC2C(OC(C2O1)N3C4=C(C(=O)NC(=N4)N)NC3=S)COS(=O)(=O)O)C",
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC"... | [
0.1518131047487259,
0.15130645036697388,
0.15104524791240692,
0.14745010435581207,
0.14560580253601074,
0.1365412473678589,
0.13368377089500427,
0.1280525177717209,
0.12584157288074493,
0.12576930224895477,
0.12549397349357605,
0.11629442870616913,
0.11371699720621109,
0.11190752685070038,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,207 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 20 | null | null | 12 | 16 | 0.117295 | CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C | 0.155 | [
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC1(OC2C(OC(C2O1)N3C4=C(C(=O)NC(=N4)N)NC3=S)COS(=O)(=O)O)C",
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC"... | [
0.15500028431415558,
0.1546945422887802,
0.15255101025104523,
0.14816926419734955,
0.1459951549768448,
0.1390971541404724,
0.13449522852897644,
0.13348573446273804,
0.12947814166545868,
0.1285216361284256,
0.1271161139011383,
0.11729542911052704,
0.11603233218193054,
0.11527206003665924,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,208 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 30 | null | null | 12 | 16 | 0.110385 | CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.14745 | [
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N",
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O... | [
0.14744971692562103,
0.14552649855613708,
0.14199315011501312,
0.1371678113937378,
0.1335626244544983,
0.13061632215976715,
0.12854716181755066,
0.12635023891925812,
0.12355484813451767,
0.12260136008262634,
0.1168288141489029,
0.11038509756326675,
0.10812012851238251,
0.10588836669921875,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,209 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 60 | null | null | 13 | 16 | 0.087418 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.128686 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=... | [
0.1286861151456833,
0.12511087954044342,
0.12378182262182236,
0.11940319836139679,
0.11575034260749817,
0.11441229283809662,
0.10902877151966095,
0.10773199051618576,
0.10617087036371231,
0.10221543163061142,
0.09740178287029266,
0.0942453145980835,
0.0874175950884819,
0.06877289712429047,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,210 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 15 | null | null | 14 | 16 | 0.107476 | CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C | 0.142337 | [
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC1(OC2C(OC(C2O1)N3C4=C(C(=O)NC(=N4)N)NC3=S)COS(=O)(=O)O)C",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"COC1=CN=C(C=C1)S(=O)(=O)N=C(C2CCC3CN2C(=O)N3OS(=O)(=O)O)N... | [
0.1423371434211731,
0.1419534981250763,
0.14147470891475677,
0.13815172016620636,
0.12832260131835938,
0.1282961666584015,
0.12755703926086426,
0.12591366469860077,
0.12173990160226822,
0.11843293905258179,
0.11633960157632828,
0.11587989330291748,
0.11493830382823944,
0.10747627913951874,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,211 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 20 | null | null | 14 | 16 | 0.113142 | CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C | 0.148498 | [
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC1(OC2C(OC(C2O1)N3C4=C(C(=O)NC(=N4)N)NC3=S)COS(=O)(=O)O)C",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC... | [
0.1484977751970291,
0.1484302133321762,
0.1451837569475174,
0.14372579753398895,
0.13369596004486084,
0.13184355199337006,
0.1311563402414322,
0.12623560428619385,
0.12579524517059326,
0.12491675466299057,
0.12228845804929733,
0.12171711027622223,
0.12142587453126907,
0.11314219236373901,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,212 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 60 | null | null | 13 | 16 | 0.08686 | CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC | 0.128035 | [
"CCCON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=... | [
0.1280345618724823,
0.12449157983064651,
0.12303175032138824,
0.1186332032084465,
0.11542554199695587,
0.11368259787559509,
0.10865534096956253,
0.10736207664012909,
0.10581263154745102,
0.10095786303281784,
0.09669411182403564,
0.0937446728348732,
0.0868600606918335,
0.06801469624042511,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,213 | test | C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [M+H]+ | null | null | 436.05913 | 20 | null | null | 14 | 16 | 0.112426 | CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C | 0.148022 | [
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)OC(=O)C",
"CC(C)ON=C(C1=CSC(=N1)N)C(=O)NC2C(N(C2=O)S(=O)(=O)O)C(=O)OC",
"CC1C(C(=O)N1S(=O)(=O)O)N(C2=CSC(=N2)N)C(=O)C=NOC(C)(C)C(=O)O",
"CC1(OC2C(OC(C2O1)N3C4=C(C(=O)NC(=N4)N)NC3=S)COS(=O)(=O)O)C",
"CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC... | [
0.14802205562591553,
0.1480034440755844,
0.14425335824489594,
0.14355045557022095,
0.1332085281610489,
0.13240419328212738,
0.1298302710056305,
0.12596024572849274,
0.12570986151695251,
0.12479218095541,
0.12159683555364609,
0.12145206332206726,
0.12094820290803909,
0.11242589354515076,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,214 | test | O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1 | [M+H]+ | null | null | 316.06718 | 20 | null | null | 51 | 824 | 0.094406 | C1CC1C2C3=C(CCN2S(=O)(=O)CCC(=O)O)SC=C3 | 0.132684 | [
"C1CC1C2C3=C(CCN2S(=O)(=O)CCC(=O)O)SC=C3",
"CC(C)(C)C1=C2C(=CS1)CS(=O)(=O)C3N2C(=O)C3OC",
"CC(C)(C)OC(=O)C1=C(CSC2N1C(=O)C2=O)CSC",
"CS(=O)(=O)C1CN(C1)S(=O)(=O)C2CC2C3=CC=CC=C3",
"C1CC1S(=O)(=O)N2CCC(C2)S(=O)(=O)C3=CC=CC=C3",
"CC(C1C2CC(=C(N2C1=O)C(=O)O)SC3CCSC3)O",
"CC(C1C2C3C(=C(N2C1=O)C(=O)O)C(CCS3)S... | [
0.13268429040908813,
0.12725092470645905,
0.12684088945388794,
0.12325134128332138,
0.12044423818588257,
0.11438556760549545,
0.11430962383747101,
0.1096273809671402,
0.10886188596487045,
0.10863303393125534,
0.108277827501297,
0.10791785269975662,
0.10711125284433365,
0.10630680620670319,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,215 | test | O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1 | [M+H]+ | null | null | 316.06718 | 20 | null | null | 72 | 824 | 0.084595 | C1CC1C2C3=C(CCN2S(=O)(=O)CCC(=O)O)SC=C3 | 0.127882 | [
"C1CC1C2C3=C(CCN2S(=O)(=O)CCC(=O)O)SC=C3",
"CC(C)(C)OC(=O)C1=C(CSC2N1C(=O)C2=O)CSC",
"CS(=O)(=O)C1CN(C1)S(=O)(=O)C2CC2C3=CC=CC=C3",
"CC(C)(C)C1=C2C(=CS1)CS(=O)(=O)C3N2C(=O)C3OC",
"C1CC1S(=O)(=O)N2CCC(C2)S(=O)(=O)C3=CC=CC=C3",
"CC(C1C2CC(=C(N2C1=O)C(=O)O)SC3CCSC3)O",
"C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCSCC3)... | [
0.12788164615631104,
0.1194533109664917,
0.11873897165060043,
0.11848010867834091,
0.11817806214094162,
0.10724547505378723,
0.10387590527534485,
0.10365027189254761,
0.10264694690704346,
0.10205334424972534,
0.10192625224590302,
0.10187678039073944,
0.10162078589200974,
0.1014940217137336... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,216 | test | O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1 | [M+H]+ | null | null | 316.06718 | 60 | null | null | 324 | 824 | 0.057016 | CS(=O)(=O)C1CN(C1)S(=O)(=O)C2CC2C3=CC=CC=C3 | 0.112438 | [
"CS(=O)(=O)C1CN(C1)S(=O)(=O)C2CC2C3=CC=CC=C3",
"C1CC1S(=O)(=O)N2CCC(C2)S(=O)(=O)C3=CC=CC=C3",
"CC(C)(C)OC(=O)C1=C(CSC2N1C(=O)C2=O)CSC",
"C1COCCC1C=C2C(=O)N(C(=S)S2)CCCC(=O)O",
"C1CC1C2C3=C(CCN2S(=O)(=O)CCC(=O)O)SC=C3",
"CSC1=CC=CC=C1S(=O)(=O)N2CCC(CC2)C(=O)O",
"CSC1=CC=C(C=C1)CC(=O)NC2CS(=O)(=O)CC2O",
... | [
0.11243829131126404,
0.10665759444236755,
0.10404666513204575,
0.10215207189321518,
0.10024537146091461,
0.09972208738327026,
0.09727597236633301,
0.09660982340574265,
0.09434156119823456,
0.09409059584140778,
0.09373027086257935,
0.09299729019403458,
0.09253508597612381,
0.091025955975055... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,217 | test | O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1 | [M+H]+ | null | null | 316.06718 | 30 | null | null | 511 | 824 | 0.048341 | CS(=O)(=O)C1CN(C1)S(=O)(=O)C2CC2C3=CC=CC=C3 | 0.095189 | [
"CS(=O)(=O)C1CN(C1)S(=O)(=O)C2CC2C3=CC=CC=C3",
"C1CC1CN(C2CC2)S(=O)(=O)C3=CC=C(S3)CC(=O)O",
"C1COCCN1C(=O)CCCSC2=CSC(=C2)C(=O)O",
"C1CN(CCC1CSS(=O)(=O)C2=CC=CC=C2)C(=O)O",
"C1CS(=O)(=O)CC1S(=O)(=O)N2CCC3=CC=CC=C3C2",
"CC1=CSC(=C1S(=O)(=O)NC(C2CC2)C3CC3)C(=O)O",
"C1CC1C2C3=C(CCN2S(=O)(=O)CCC(=O)O)SC=C3",... | [
0.09518864005804062,
0.08640627562999725,
0.08617519587278366,
0.08607184886932373,
0.0858861654996872,
0.08582229167222977,
0.08547236770391464,
0.08541838824748993,
0.08523863554000854,
0.0850939229130745,
0.08507143706083298,
0.08458137512207031,
0.08437512814998627,
0.08431807905435562... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,218 | test | O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1 | [M+H]+ | null | null | 316.06718 | 20 | null | null | 24 | 824 | 0.0948 | C1CC1C2C3=C(CCN2S(=O)(=O)CCC(=O)O)SC=C3 | 0.130683 | [
"C1CC1C2C3=C(CCN2S(=O)(=O)CCC(=O)O)SC=C3",
"CC(C)(C)C1=C2C(=CS1)CS(=O)(=O)C3N2C(=O)C3OC",
"C1CC1S(=O)(=O)N2CCC(C2)S(=O)(=O)C3=CC=CC=C3",
"CC(C)(C)OC(=O)C1=C(CSC2N1C(=O)C2=O)CSC",
"CS(=O)(=O)C1CN(C1)S(=O)(=O)C2CC2C3=CC=CC=C3",
"CC(C1C2CC(=C(N2C1=O)C(=O)O)SC3CCSC3)O",
"CC(C)(C)OC(=O)N1C2COC1C3=C(C2=O)SCCS... | [
0.1306832879781723,
0.12494919449090958,
0.11640575528144836,
0.11559312790632248,
0.11415950953960419,
0.1091061383485794,
0.10553853213787079,
0.1038401648402214,
0.10291878134012222,
0.10152478516101837,
0.10063298791646957,
0.1001460999250412,
0.10010845214128494,
0.09973996132612228,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,219 | test | N[C@@H]1c2ccccc2CC12CCNCC2 | [M+H]+ | null | null | 203.15427 | 20 | null | null | 3,348 | 8,408 | 0.048643 | C1CC12CCN(C3=CC=CC=C23)CCN | 0.136441 | [
"C1CC12CCN(C3=CC=CC=C23)CCN",
"C1CC12CN(C2)CC(C3=CC=CC=C3)N",
"C1CCN2CCC2(C1)C3=CC(=CC=C3)N",
"C1CNCC12CCN(C2)C3=CC=CC=C3",
"C1CNCC12CCN2CC3=CC=CC=C3",
"C1CC12CN(C2)CCC3=CC=C(C=C3)N",
"C1C(C1C2(CC(C2)N)N)C3=CC=CC=C3",
"C1C2C1(CN(C2)CCC3=CC=CC=C3)N",
"C1CCN2CC3=C(CC2C1)C=CC(=C3)N",
"C1CCN2C(C1)CC(C... | [
0.13644114136695862,
0.13429895043373108,
0.12818872928619385,
0.12749211490154266,
0.12670335173606873,
0.1266232132911682,
0.1265178769826889,
0.1259588748216629,
0.1257500946521759,
0.12530077993869781,
0.125255286693573,
0.12478925287723541,
0.12441026419401169,
0.12430094927549362,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,220 | test | N[C@@H]1c2ccccc2CC12CCNCC2 | [M+H]+ | null | null | 203.15427 | 20 | null | null | 2,510 | 8,408 | 0.044991 | C1CC12CCN(C3=CC=CC=C23)CCN | 0.120235 | [
"C1CC12CCN(C3=CC=CC=C23)CCN",
"C1CC12CN(C2)CC(C3=CC=CC=C3)N",
"CC12CCC(C1)(C3=CC(=C(C=C23)N)N)C",
"C1CC12CN(C2)CCC3=CC=C(C=C3)N",
"CN1CCC2(CN(C2)C)C3=CC=CC=C31",
"C1C(C1C2(CC(C2)N)N)C3=CC=CC=C3",
"C1CNCC12CCN(C2)C3=CC=CC=C3",
"C1CCN2CCC2(C1)C3=CC(=CC=C3)N",
"C1C2C1(CN(C2)CCC3=CC=CC=C3)N",
"C1CCC2C... | [
0.12023536115884781,
0.11935216933488846,
0.11433462798595428,
0.11389430612325668,
0.11350606381893158,
0.11302395164966583,
0.11228905618190765,
0.11161348968744278,
0.1106601357460022,
0.11035922169685364,
0.11024884879589081,
0.10941004008054733,
0.10938674211502075,
0.1089585870504379... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,221 | test | N[C@@H]1c2ccccc2CC12CCNCC2 | [M+H]+ | null | null | 203.15427 | 60 | null | null | 2,832 | 8,408 | 0.057293 | C1C(C1C2(CC(C2)N)N)C3=CC=CC=C3 | 0.12762 | [
"C1C(C1C2(CC(C2)N)N)C3=CC=CC=C3",
"C1C2C1(CN(C2)CCC3=CC=CC=C3)N",
"C1CC12CN(C2)CC(C3=CC=CC=C3)N",
"C1C2C1C(CN(C2)CC3=CC=CC=C3)N",
"C1CNCC12CCN(C2)C3=CC=CC=C3",
"C1C(C12CN(C2)CC3=CC=CC=C3)CN",
"C1CCC2(C1)CN(C2)C3=CC=CC=C3N",
"CN(C)C1=CC=C(C=C1)C23CC(C2)(C3)N",
"C1CC2(CN(C2)CC3=CC=CC=C3)NC1",
"C1CCN... | [
0.12761981785297394,
0.1235588937997818,
0.11957075446844101,
0.11933819949626923,
0.11797879636287689,
0.11745760589838028,
0.11738588660955429,
0.11656439304351807,
0.11544085294008255,
0.11534612625837326,
0.11524882912635803,
0.11477594077587128,
0.114137202501297,
0.113646499812603,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,222 | test | N[C@@H]1c2ccccc2CC12CCNCC2 | [M+H]+ | null | null | 203.15427 | 15 | null | null | 1,473 | 8,408 | 0.0432 | C1CC12CCN(C3=CC=CC=C23)CCN | 0.111399 | [
"C1CC12CCN(C3=CC=CC=C23)CCN",
"CC12CCC(C1)(C3=CC(=C(C=C23)N)N)C",
"CN1CCC2(CN(C2)C)C3=CC=CC=C31",
"C1CC12CN(C2)CC(C3=CC=CC=C3)N",
"C1CC12CN(C2)CCC3=CC=C(C=C3)N",
"C1CCC2C(C1)CN(C3=CC=CC=C23)N",
"C1CCC2(C1)NN2CCC3=CC=CC=C3",
"C1CCN2CCC2(C1)C3=CC(=CC=C3)N",
"CCN1C2CCCN2CC3=CC=CC=C31",
"C1CNCC12CCN(C... | [
0.11139863729476929,
0.1062777191400528,
0.10395069420337677,
0.10321711003780365,
0.09999004006385803,
0.09914036095142365,
0.09649426490068436,
0.09643055498600006,
0.09610169380903244,
0.0959533080458641,
0.09523332118988037,
0.09519576281309128,
0.09516750276088715,
0.09511278569698334... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,223 | test | N[C@@H]1c2ccccc2CC12CCNCC2 | [M+H]+ | null | null | 203.15427 | 20 | null | null | 1,573 | 8,408 | 0.042005 | C1CC12CCN(C3=CC=CC=C23)CCN | 0.110884 | [
"C1CC12CCN(C3=CC=CC=C23)CCN",
"CC12CCC(C1)(C3=CC(=C(C=C23)N)N)C",
"CN1CCC2(CN(C2)C)C3=CC=CC=C31",
"C1CC12CN(C2)CC(C3=CC=CC=C3)N",
"C1CC12CN(C2)CCC3=CC=C(C=C3)N",
"C1CCC2C(C1)CN(C3=CC=CC=C23)N",
"CCN1C2CCCN2CC3=CC=CC=C31",
"C1CCN2CCC2(C1)C3=CC(=CC=C3)N",
"CN1C2CCCC2C(C3=CC=CC=C31)N",
"C1C[N+]2(CCN1... | [
0.1108836755156517,
0.10645055770874023,
0.10441721975803375,
0.10422802716493607,
0.10067527741193771,
0.09798067808151245,
0.09669791907072067,
0.09648756682872772,
0.09641481935977936,
0.09631498157978058,
0.09616582095623016,
0.09598317742347717,
0.09591732919216156,
0.0957049578428268... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,224 | test | c1ccc(CN2CC3(CCCN3)C2)cc1 | [M+H]+ | null | null | 203.15427 | 20 | null | null | 1,376 | 8,408 | 0.113496 | C1C2CC2NC1CNCC3=CC=CC=C3 | 0.161637 | [
"C1C2CC2NC1CNCC3=CC=CC=C3",
"C1CNCC12CN(C2)CC3=CC=CC=C3",
"C1CC1CCN2CCNC3=CC=CC=C32",
"C1CNCC12CCN2CC3=CC=CC=C3",
"C1CC(C1)N2CCNCC3=CC=CC=C32",
"C1CC1CN2CCNCC3=CC=CC=C32",
"C1CNCC12CCN(C2)C3=CC=CC=C3",
"C=CCN1CCN(C1)CC2=CC=CC=C2",
"C1CC2(C1)CN(C3=CC=CC=C23)CCN",
"C1CCC(C1)N2CCNC3=CC=CC=C32",
"C=... | [
0.16163718700408936,
0.15679946541786194,
0.1566556990146637,
0.15643373131752014,
0.15613287687301636,
0.15543727576732635,
0.15474233031272888,
0.15419569611549377,
0.1531233787536621,
0.15190733969211578,
0.15168625116348267,
0.15074655413627625,
0.1506512612104416,
0.15055769681930542,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,225 | test | c1ccc(CN2CC3(CCCN3)C2)cc1 | [M+H]+ | null | null | 203.15427 | 20 | null | null | 1,450 | 8,408 | 0.111808 | C1C2CC2NC1CNCC3=CC=CC=C3 | 0.15953 | [
"C1C2CC2NC1CNCC3=CC=CC=C3",
"C1CC1CCN2CCNC3=CC=CC=C32",
"C1CC(C1)N2CCNCC3=CC=CC=C32",
"C1CC1CN2CCNCC3=CC=CC=C32",
"C1CNCC12CN(C2)CC3=CC=CC=C3",
"C1CNCC12CCN(C2)C3=CC=CC=C3",
"C1CNCC12CCN2CC3=CC=CC=C3",
"C1CCC(C1)N2CCNC3=CC=CC=C32",
"C1CC2(C1)CN(C3=CC=CC=C23)CCN",
"C1CC12CCN(C3=CC=CC=C23)CCN",
"C... | [
0.159530371427536,
0.15822702646255493,
0.15765827894210815,
0.15663646161556244,
0.1562323123216629,
0.15400047600269318,
0.15360020101070404,
0.1530744582414627,
0.15194304287433624,
0.1511034071445465,
0.1506534218788147,
0.1503937989473343,
0.14960651099681854,
0.14896996319293976,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,226 | test | c1ccc(CN2CC3(CCCN3)C2)cc1 | [M+H]+ | null | null | 203.15427 | 60 | null | null | 1,445 | 8,408 | 0.118377 | C1C2CC2NC1CNCC3=CC=CC=C3 | 0.163786 | [
"C1C2CC2NC1CNCC3=CC=CC=C3",
"C=CCN1CCN(C1)CC2=CC=CC=C2",
"C1CC(C1)N2CCNCC3=CC=CC=C32",
"C=CCCN(CC1=CC=NC=C1)C2CC2",
"C1CNCC12CN(C2)CC3=CC=CC=C3",
"CC=CN1CCNC(C1)C2=CC=CC=C2",
"C=CN1CCN(CC1)CC2=CC=CC=C2",
"C1CC1CN2CCNCC3=CC=CC=C32",
"C=CCN1CCNC(C1)C2=CC=CC=C2",
"C1CNCC12CCN(C2)C3=CC=CC=C3",
"C1CN... | [
0.16378600895404816,
0.16261173784732819,
0.16179783642292023,
0.160219207406044,
0.15976758301258087,
0.1595400869846344,
0.15871720016002655,
0.15864197909832,
0.15704955160617828,
0.15697716176509857,
0.156523659825325,
0.15531682968139648,
0.15471000969409943,
0.15437749028205872,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,227 | test | c1ccc(CN2CC3(CCCN3)C2)cc1 | [M+H]+ | null | null | 203.15427 | 30 | null | null | 1,486 | 8,408 | 0.113384 | C1C2CC2NC1CNCC3=CC=CC=C3 | 0.160323 | [
"C1C2CC2NC1CNCC3=CC=CC=C3",
"C1CC(C1)N2CCNCC3=CC=CC=C32",
"C1CC1CN2CCNCC3=CC=CC=C32",
"C1CC1CCN2CCNC3=CC=CC=C32",
"C1CNCC12CN(C2)CC3=CC=CC=C3",
"C1CNCC12CCN(C2)C3=CC=CC=C3",
"C1CNCC12CCN2CC3=CC=CC=C3",
"C1CCC(C1)N2CCNC3=CC=CC=C32",
"C1CC2(C1)CN(C3=CC=CC=C23)CCN",
"C1CC(C1)CN2CCNC3=CC=CC=C32",
"C... | [
0.16032294929027557,
0.15896692872047424,
0.158299520611763,
0.1579386591911316,
0.15681567788124084,
0.1540844589471817,
0.15303432941436768,
0.15269319713115692,
0.15099529922008514,
0.15074679255485535,
0.15071973204612732,
0.15067696571350098,
0.1501416563987732,
0.14962820708751678,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,228 | test | c1ccc(CN2CC3(CCCN3)C2)cc1 | [M+H]+ | null | null | 203.15427 | 20 | null | null | 1,307 | 8,408 | 0.103661 | C1CC1CCN2CCNC3=CC=CC=C32 | 0.152237 | [
"C1CC1CCN2CCNC3=CC=CC=C32",
"C1C2CC2NC1CNCC3=CC=CC=C3",
"C1CC1CN2CCNCC3=CC=CC=C32",
"C1CC(C1)N2CCNCC3=CC=CC=C32",
"C1CC12CCN(C3=CC=CC=C23)CCN",
"C1CCC(C1)N2CCNC3=CC=CC=C32",
"C1CNCC12CN(C2)CC3=CC=CC=C3",
"C1CNCCC12CCNC3=CC=CC=C23",
"C1CNCC12CCN2CC3=CC=CC=C3",
"C1CNCC12CCN(C2)C3=CC=CC=C3",
"C1CC2... | [
0.152237206697464,
0.14674222469329834,
0.1460820883512497,
0.145781472325325,
0.14313268661499023,
0.14263205230236053,
0.14242404699325562,
0.14236196875572205,
0.14193257689476013,
0.14150650799274445,
0.140872523188591,
0.13996641337871552,
0.1391904652118683,
0.13708026707172394,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,229 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M-H]- | null | null | 329.08128 | 20 | null | null | 212 | 898 | 0.07724 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.139254 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CS(=O)(=O)C1=C(C(=O)N(C1C2=CC=CO2)CCNCCO)O",
"CC1=C(C=C(O1)C(=O)NCCC(=O)O)S(=O)(=O)N2CCCC2",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CN(C)S(=O)(=O)C1=CC... | [
0.1392543762922287,
0.1263570636510849,
0.12435100972652435,
0.12219042330980301,
0.12080186605453491,
0.12039154767990112,
0.11853215843439102,
0.11786499619483948,
0.11786029487848282,
0.1175815761089325,
0.1173819899559021,
0.11693088710308075,
0.11669997870922089,
0.116484634578228,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,230 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M-H]- | null | null | 329.08128 | 20 | null | null | 177 | 898 | 0.065536 | CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C | 0.11803 | [
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"CC1=C(OC=C1S(=O)(=O)NC2(CCC2)C(=O)O)C(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)N2CCCC2C(=O)O)S(=O)(=O)N(C)C",
"CC1... | [
0.1180301085114479,
0.11653608083724976,
0.11625419557094574,
0.11098352074623108,
0.10940439999103546,
0.10939719527959824,
0.10512080788612366,
0.10481488704681396,
0.10448570549488068,
0.10423973202705383,
0.10395634174346924,
0.10374557226896286,
0.10333596915006638,
0.1029100120067596... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,231 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M-H]- | null | null | 329.08128 | 60 | null | null | 175 | 898 | 0.073055 | CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C | 0.123858 | [
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)C(=O)NCCC(=O)O)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"CC1=C(C=C(O1)C(=O)N2CCCC2C(=O)O)S(=O)(=O)N(C)C",
"CC1=C... | [
0.1238575279712677,
0.12222420424222946,
0.1199551522731781,
0.11457180231809616,
0.11450513452291489,
0.11422339081764221,
0.11365088075399399,
0.11201290786266327,
0.11200719326734543,
0.11154431849718094,
0.11043694615364075,
0.1097865104675293,
0.10915911197662354,
0.10913346707820892,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,232 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M-H]- | null | null | 329.08128 | 30 | null | null | 194 | 898 | 0.047334 | CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C | 0.103675 | [
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"CC1=C(C=C(O1)C(=O)N2CCCC2C(=O)O)S(=O)(=O)N(C)C",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CC1=... | [
0.10367493331432343,
0.10264912247657776,
0.09911227226257324,
0.0983225405216217,
0.0962136909365654,
0.09441520273685455,
0.09420911222696304,
0.09182492643594742,
0.09104356169700623,
0.08967804163694382,
0.08881642669439316,
0.08822473138570786,
0.08811530470848083,
0.08806340396404266... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,233 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M-H]- | null | null | 329.08128 | 20 | null | null | 213 | 898 | 0.038989 | CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C | 0.098614 | [
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CC1=C(C=C(O1)C(=O)N2CCCC2C(=O)O)S(=O)(=O)N(C)C",
"CC1=... | [
0.0986136794090271,
0.09753923118114471,
0.09565021097660065,
0.0940377339720726,
0.092269167304039,
0.09171470254659653,
0.09054607897996902,
0.0877191573381424,
0.0867539495229721,
0.08657902479171753,
0.08637962490320206,
0.08469666540622711,
0.084427610039711,
0.08392725884914398,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,234 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M-H]- | null | null | 329.08128 | 60 | null | null | 194 | 898 | 0.065008 | CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C | 0.119512 | [
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"CC1=C(C=C(O1)C(=O)N2CCCC2C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O... | [
0.11951172351837158,
0.11809578537940979,
0.11435657739639282,
0.11416523158550262,
0.1112932413816452,
0.11062000691890717,
0.11027781665325165,
0.11013539880514145,
0.10856084525585175,
0.10828518867492676,
0.1077813059091568,
0.10536724328994751,
0.10510575026273727,
0.10505747050046921... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,235 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M-H]- | null | null | 329.08128 | 30 | null | null | 174 | 898 | 0.058773 | CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C | 0.108315 | [
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC(C(=O)O)N(C1CC1)C(=O)C2=CC=C(O2)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)N2CCCC2C(=O)O)S(=O)(=O)N(C)C",
"C... | [
0.10831502079963684,
0.10676991939544678,
0.10034891963005066,
0.10013434290885925,
0.09861458837985992,
0.09811099618673325,
0.09505563974380493,
0.09406029433012009,
0.09364268183708191,
0.09337428957223892,
0.09261386841535568,
0.09229269623756409,
0.0921143889427185,
0.0915738940238952... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,236 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M-H]- | null | null | 329.08128 | 20 | null | null | 197 | 898 | 0.046176 | CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C | 0.101982 | [
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"CC1=C(C=C(O1)C(=O)N2CCCC2C(=O)O)S(=O)(=O)N(C)C",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CC1=... | [
0.10198192298412323,
0.1005869060754776,
0.09593406319618225,
0.09550303220748901,
0.09307053685188293,
0.09153448045253754,
0.0910763144493103,
0.09064070135354996,
0.08903861045837402,
0.08894132822751999,
0.08808445930480957,
0.08769933879375458,
0.08582939952611923,
0.08564174175262451... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,237 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M-H]- | null | null | 329.08128 | 20 | null | null | 127 | 898 | 0.094316 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.133975 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CS(=O)(=O)C1=C(C(=O)N(C1C2=CC=CO2)CCNCCO)O",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"COCCNC(=O)CN(C1=CC2=C(C=C1)OCO2)S(=O)(=O)C",
"CC1=C(C=C(O1)C(=O)NCC... | [
0.13397470116615295,
0.12659722566604614,
0.12556515634059906,
0.12181384861469269,
0.121610127389431,
0.11955080926418304,
0.11875829100608826,
0.11790534853935242,
0.11770670115947723,
0.1171608492732048,
0.11713007092475891,
0.11700054258108139,
0.11639231443405151,
0.11611389368772507,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,238 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M-H]- | null | null | 329.08128 | 20 | null | null | 155 | 898 | 0.068376 | CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2 | 0.110496 | [
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"CC1=C(C=C(O1)C(=O)N2CCCC2C(=O)O)S(=O)(=O)N(C)C",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(OC=C1... | [
0.11049613356590271,
0.11015850305557251,
0.10562652349472046,
0.10413364320993423,
0.10372044891119003,
0.10360582172870636,
0.10189992189407349,
0.10183730721473694,
0.10057130455970764,
0.09897994995117188,
0.09771516174077988,
0.09717089682817459,
0.09697399288415909,
0.096636742353439... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,239 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M-H]- | null | null | 329.08128 | 60 | null | null | 45 | 898 | 0.09643 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.142696 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CS(=O)(=O)C1=C(C(=O)N(C1C2=CC=CO2)CCNCCO)O",
"CC(C1C2CC(=C(N2C1=O)C(=O)O)CSCCOC(=O)N)O",
"CC1C(=O)NC2=C(O1)C=CC(=C2)S(=O)(=O)NCCOCCO",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CN(C)S(=O)(=O)C1=CC(=CO... | [
0.14269590377807617,
0.11953514069318771,
0.11678651720285416,
0.11222697794437408,
0.11070741713047028,
0.11009582877159119,
0.10719909518957138,
0.10673650354146957,
0.10612452030181885,
0.10524234920740128,
0.10465636849403381,
0.10464189201593399,
0.10425788164138794,
0.103822864592075... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,240 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M-H]- | null | null | 329.08128 | 30 | null | null | 119 | 898 | 0.047431 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.086433 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"CC1=C(C=C(O1)C(=O)N2CCCC2C(=O)O)S(=O)(=O)N(C)C",
"C#CCSCC(... | [
0.08643297851085663,
0.08544579893350601,
0.08368571847677231,
0.08066076785326004,
0.07967773079872131,
0.0788596123456955,
0.0772014856338501,
0.07669670879840851,
0.07581178098917007,
0.07433139532804489,
0.07283632457256317,
0.0724387988448143,
0.07239062339067459,
0.07209661602973938,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,241 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M-H]- | null | null | 329.08128 | 20 | null | null | 144 | 898 | 0.038728 | CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2 | 0.081815 | [
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"CC1=C(C=C(O1)C(=O)N2CCCC2C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)N2CCCC2C(=O)O",
"... | [
0.08181458711624146,
0.08066104352474213,
0.08031350374221802,
0.07701083272695541,
0.0760200098156929,
0.07301786541938782,
0.07295219600200653,
0.07180164754390717,
0.06923466920852661,
0.06888116151094437,
0.0678173154592514,
0.06740067154169083,
0.06727264821529388,
0.06620024144649506... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,242 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M-H]- | null | null | 329.08128 | 60 | null | null | 45 | 898 | 0.09643 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.142696 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CS(=O)(=O)C1=C(C(=O)N(C1C2=CC=CO2)CCNCCO)O",
"CC(C1C2CC(=C(N2C1=O)C(=O)O)CSCCOC(=O)N)O",
"CC1C(=O)NC2=C(O1)C=CC(=C2)S(=O)(=O)NCCOCCO",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CN(C)S(=O)(=O)C1=CC(=CO... | [
0.1426956057548523,
0.11953489482402802,
0.11678595840930939,
0.11222641915082932,
0.11070800572633743,
0.11009635031223297,
0.10719940066337585,
0.1067366674542427,
0.1061248630285263,
0.10524270683526993,
0.10465637594461441,
0.10464175790548325,
0.10425731539726257,
0.1038232296705246,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,243 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M-H]- | null | null | 329.08128 | 30 | null | null | 119 | 898 | 0.047414 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.086423 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"CC1=C(C=C(O1)C(=O)N2CCCC2C(=O)O)S(=O)(=O)N(C)C",
"C#CCSCC(... | [
0.08642333745956421,
0.08542993664741516,
0.08366987854242325,
0.08065370470285416,
0.07966627180576324,
0.07884481549263,
0.07719601690769196,
0.07668212056159973,
0.07580043375492096,
0.0743178054690361,
0.07282046228647232,
0.07242512702941895,
0.07236731797456741,
0.07209106534719467,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,244 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M-H]- | null | null | 329.08128 | 20 | null | null | 144 | 898 | 0.038743 | CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2 | 0.081831 | [
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"CC1=C(C=C(O1)C(=O)N2CCCC2C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)N2CCCC2C(=O)O",
"... | [
0.08183108270168304,
0.08066841959953308,
0.0803314745426178,
0.07702658325433731,
0.07603736966848373,
0.07303211838006973,
0.07297877222299576,
0.07182124257087708,
0.06925316154956818,
0.06889653950929642,
0.06782766431570053,
0.06741464138031006,
0.0672878623008728,
0.0662088543176651,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,245 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M-H]- | null | null | 329.08128 | 20 | null | null | 457 | 898 | 0.032498 | CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3 | 0.150084 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CN(C1CCN(CC1)C(=O)C2=CC(=CO2)C(=O)O)S(=O)(=O)C",
"CN(C1CCN(CC1)C(=O)C2=CC=C(O2)C(=O)O)S(=O)(=O)C",
"CC1=CC(=O)C(=CO1)OCC(=O)N2CCN(CC2)S(=O)(=O)C",
"CS(=O)(=O)N1CCC(CC1)CNC(=O)C2=CC=C(O2)C(=O)O",
"CC1=C(C=C(O1... | [
0.15008360147476196,
0.1414027214050293,
0.1366434246301651,
0.1343483030796051,
0.1329268366098404,
0.13264010846614838,
0.13159215450286865,
0.13029225170612335,
0.130199134349823,
0.12915286421775818,
0.12911003828048706,
0.12896722555160522,
0.12799561023712158,
0.1268283873796463,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,246 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M-H]- | null | null | 329.08128 | 20 | null | null | 437 | 898 | 0.032412 | COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2 | 0.139977 | [
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=S)NC2=O)O)O",
"CC(C)(C)OC(=O)NC1=C(C(N2C(S1)CC2=O)C(=O)O)CO",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(OC=C1S(=O)(=O)NC2(CCC2)C(=O)O)C(=O)N(C)C",
"CC1=C(C=C(O1... | [
0.13997724652290344,
0.13354815542697906,
0.12683311104774475,
0.12654991447925568,
0.1253579556941986,
0.1251823753118515,
0.12362715601921082,
0.12121209502220154,
0.12087796628475189,
0.11990752071142197,
0.11895309388637543,
0.11893904209136963,
0.1186637431383133,
0.11833216995000839,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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