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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
507,947 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+FA]- | null | null | 385.05169 | 20 | null | null | 141 | 833 | 0.020915 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.089258 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C1CC1C2=C(C(=NN2)C(=O)N3CCC(CC3)C(=O)N)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CCC1=C(C(=NN1)C(=O)N2CCN(C(=O)C2)C3CC3)Br",
"C1CC1N2C=C(C=C2C(=O)N3CCNCC3C(=O)N)Br",
... | [
0.08925807476043701,
0.08818775415420532,
0.07569260150194168,
0.06896381825208664,
0.06463846564292908,
0.0640532374382019,
0.06258570402860641,
0.061802007257938385,
0.06177539750933647,
0.0617135614156723,
0.06063169240951538,
0.0573117621243,
0.057087492197752,
0.054562874138355255,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,948 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+H]+ | null | null | 341.06076 | 20 | null | null | 308 | 833 | 0.032649 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.1295 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"C1CNCCC1N(CC(=O)N)C(=O)C2=C(C=CC=N2)Br",
"CNC(... | [
0.129499614238739,
0.1278209388256073,
0.08689209818840027,
0.08558511734008789,
0.08439509570598602,
0.08177781105041504,
0.08046059310436249,
0.0793948769569397,
0.07883042097091675,
0.07875186204910278,
0.07779024541378021,
0.07696996629238129,
0.07673835754394531,
0.07641619443893433,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,949 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+H]+ | null | null | 341.06076 | 20 | null | null | 252 | 833 | 0.033809 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.127876 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"C1CN... | [
0.12787556648254395,
0.12601572275161743,
0.08659914135932922,
0.08597198873758316,
0.08416499197483063,
0.08198284357786179,
0.07835392653942108,
0.07826583087444305,
0.07721956074237823,
0.07717929780483246,
0.07628154754638672,
0.07601560652256012,
0.07591407001018524,
0.075821369886398... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,950 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+H]+ | null | null | 341.06076 | 60 | null | null | 263 | 833 | 0.039976 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.137458 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"C#CCN1C(=O)C(=C(C=N1)NCCN2CCOCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CC(C)OCCCNC(=O)C1=NN2C=CC=NC2=C1Br",
"C1CNCCC1N(CC(=O)N)C(=O)C2=C(C=CC=N2)Br",
"CCCCN1C(=O)C(=... | [
0.13745805621147156,
0.1364293396472931,
0.09653940796852112,
0.09564843773841858,
0.09563028812408447,
0.09152179211378098,
0.09121972322463989,
0.08927836269140244,
0.08911417424678802,
0.08693618327379227,
0.08427391201257706,
0.08419644832611084,
0.08410409837961197,
0.0836721360683441... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,951 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+H]+ | null | null | 341.06076 | 30 | null | null | 261 | 833 | 0.029482 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.12128 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"C1CC... | [
0.12127986550331116,
0.11879468709230423,
0.08151723444461823,
0.08120518922805786,
0.07956816256046295,
0.07555864751338959,
0.07504218816757202,
0.07462980598211288,
0.07357330620288849,
0.07355913519859314,
0.07270322740077972,
0.0725211575627327,
0.0706627145409584,
0.07058854401111603... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,952 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+H]+ | null | null | 341.06076 | 20 | null | null | 220 | 833 | 0.023746 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.106507 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"C1CC1CN2C(=O)C(=C(C=N2)NCC(=O)NC3CC3)Br",
"CN(C)C(=O)N1CCN(CC1)C(=O)C2=C(C=CC=N2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"C... | [
0.10650736093521118,
0.10365818440914154,
0.07372324168682098,
0.06956080347299576,
0.06802511215209961,
0.06711705029010773,
0.06710921227931976,
0.06679616868495941,
0.06655718386173248,
0.06590909510850906,
0.06468300521373749,
0.06285139918327332,
0.06176288425922394,
0.061006706207990... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,953 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+H]+ | null | null | 341.06076 | 30 | null | null | 258 | 833 | 0.02936 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.121053 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"C1CC... | [
0.12105298042297363,
0.11855076253414154,
0.08128520846366882,
0.08103793859481812,
0.07940610498189926,
0.07526388764381409,
0.07486194372177124,
0.07434769719839096,
0.07338637113571167,
0.07329177856445312,
0.07240855693817139,
0.07208430767059326,
0.07044847309589386,
0.070440545678138... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,954 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+H]+ | null | null | 341.06076 | 60 | null | null | 262 | 833 | 0.039933 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.137374 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"C#CCN1C(=O)C(=C(C=N1)NCCN2CCOCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CC(C)OCCCNC(=O)C1=NN2C=CC=NC2=C1Br",
"C1CNCCC1N(CC(=O)N)C(=O)C2=C(C=CC=N2)Br",
"CCCCN1C(=O)C(=... | [
0.13737371563911438,
0.13634100556373596,
0.09648291021585464,
0.09558732807636261,
0.09554464370012283,
0.09142983704805374,
0.09112168103456497,
0.08919251710176468,
0.08902329206466675,
0.08687273412942886,
0.08425310254096985,
0.08417129516601562,
0.08402877300977707,
0.083627320826053... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,955 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+H]+ | null | null | 341.06076 | 20 | null | null | 220 | 833 | 0.023887 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.106691 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"C1CC1CN2C(=O)C(=C(C=N2)NCC(=O)NC3CC3)Br",
"CN(C)C(=O)N1CCN(CC1)C(=O)C2=C(C=CC=N2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"C... | [
0.10669144988059998,
0.10384681820869446,
0.0738268792629242,
0.06968556344509125,
0.06810401380062103,
0.06728464365005493,
0.06723299622535706,
0.06695392727851868,
0.066770039498806,
0.06593210995197296,
0.06474848091602325,
0.06296145915985107,
0.06187811121344566,
0.06115128844976425,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,956 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 30 | null | null | 355 | 833 | 0.033136 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.128984 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CNC(=O)C1CNCCN1C2=C(C=C(C=C2)C(=O)N)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CC(C... | [
0.12898415327072144,
0.12727060914039612,
0.08888562768697739,
0.0853058248758316,
0.08458544313907623,
0.08276604115962982,
0.08247635513544083,
0.08167162537574768,
0.08155626803636551,
0.0790528655052185,
0.07840351015329361,
0.07837027311325073,
0.07821469008922577,
0.0777953565120697,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,957 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 30 | null | null | 246 | 833 | 0.035543 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.124149 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CNC(=O)C1CNCCN1C2=C(C=C(C=C2)C(=O)N)Br",
"CC(C... | [
0.12414940446615219,
0.12324729561805725,
0.08244507759809494,
0.08205724507570267,
0.080227792263031,
0.07973182946443558,
0.07853478938341141,
0.07660502940416336,
0.07550162076950073,
0.07445326447486877,
0.07410731166601181,
0.07390790432691574,
0.07292427867650986,
0.07182732224464417... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,958 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 20 | null | null | 91 | 833 | 0.04413 | C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br | 0.115395 | [
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CNC(=O)C1CNCCN1C2=C(C=C(C=C2)C(=O)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"C1CC1CN2C(=O)C(=C(C=N2)NCC(=O)NC3CC3)Br",
"CN(... | [
0.11539509892463684,
0.11491068452596664,
0.07731146365404129,
0.07504130154848099,
0.07318080961704254,
0.0728643462061882,
0.07000978291034698,
0.06964048743247986,
0.06764412671327591,
0.0671088695526123,
0.0670686736702919,
0.06670720130205154,
0.06623677164316177,
0.06434745341539383,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,959 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 60 | null | null | 487 | 833 | 0.021165 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.1284 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"C1CN... | [
0.12839996814727783,
0.12578754127025604,
0.09125936031341553,
0.08529298007488251,
0.08352286368608475,
0.0823923647403717,
0.08219855278730392,
0.08192896097898483,
0.08096282929182053,
0.07943125069141388,
0.07904528081417084,
0.07900933921337128,
0.07798763364553452,
0.0776225700974464... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,960 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 30 | null | null | 164 | 833 | 0.034915 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.117002 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CNC(=O)C1CNCCN1C2=C(C=C(C=C2)C(=O)N)Br",
"C1CC... | [
0.11700152605772018,
0.11623185873031616,
0.07663311809301376,
0.0766209065914154,
0.0748395249247551,
0.07378795742988586,
0.07264626026153564,
0.07075084745883942,
0.06935612857341766,
0.06881978362798691,
0.06721293926239014,
0.06673691421747208,
0.0666189044713974,
0.06569854170084,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,961 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 20 | null | null | 91 | 833 | 0.043797 | C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br | 0.115296 | [
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CNC(=O)C1CNCCN1C2=C(C=C(C=C2)C(=O)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"C1CC1CN2C(=O)C(=C(C=N2)NCC(=O)NC3CC3)Br",
"CN(... | [
0.11529573053121567,
0.1148245632648468,
0.07715379446744919,
0.07494402676820755,
0.07289616763591766,
0.07279181480407715,
0.06983617693185806,
0.06949640810489655,
0.06731980293989182,
0.06698720157146454,
0.06691446155309677,
0.06654414534568787,
0.06605382263660431,
0.0642235949635505... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,962 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 60 | null | null | 486 | 833 | 0.021183 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.128387 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"C1CN... | [
0.12838734686374664,
0.12578363716602325,
0.09120355546474457,
0.0852896049618721,
0.08352146297693253,
0.082354336977005,
0.08217748254537582,
0.0818769633769989,
0.08090908080339432,
0.07939859479665756,
0.07898399233818054,
0.07898128032684326,
0.07795920968055725,
0.07758089900016785,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,963 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 30 | null | null | 164 | 833 | 0.034912 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.116998 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CNC(=O)C1CNCCN1C2=C(C=C(C=C2)C(=O)N)Br",
"C1CC... | [
0.11699821054935455,
0.11622833460569382,
0.0766286700963974,
0.07661931961774826,
0.07483696937561035,
0.07378406822681427,
0.0726408138871193,
0.07074739038944244,
0.06935101747512817,
0.06881586462259293,
0.06720902770757675,
0.06673315912485123,
0.06661291420459747,
0.06569612771272659... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,964 | test | NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1 | [M+H]+ | null | null | 302.08214 | 20 | null | null | 32 | 1,031 | 0.072626 | COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl | 0.12021 | [
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"COCCN=C(N)NC1CC1C2=CC(=C(C=C2)Cl)Cl",
"CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl",
"COCCCCCN1C2=CC(=C(C=C2N=C1N)Cl... | [
0.12020967900753021,
0.10711513459682465,
0.10436028242111206,
0.09484000504016876,
0.09070707857608795,
0.08923587203025818,
0.08610215783119202,
0.08580973744392395,
0.08413893729448318,
0.08389196544885635,
0.08366971462965012,
0.08255508542060852,
0.08204889297485352,
0.082003958523273... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,965 | test | NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1 | [M+H]+ | null | null | 302.08214 | 20 | null | null | 67 | 1,031 | 0.077203 | COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl | 0.129299 | [
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCN=C(N)NC1CC1C2=CC(=C(C=C2)Cl)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl",
"CC(C)OCCN1C(=NC2=C1N=CC(=C2)Cl... | [
0.12929914891719818,
0.12325236946344376,
0.121165931224823,
0.10197004675865173,
0.10190527886152267,
0.10050875693559647,
0.09482436627149582,
0.09472890198230743,
0.09381145238876343,
0.09363901615142822,
0.09260157495737076,
0.09255087375640869,
0.09218747913837433,
0.09189306944608688... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,966 | test | NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1 | [M+H]+ | null | null | 302.08214 | 60 | null | null | 491 | 1,031 | 0.068772 | C1=CC=C2C(=C1)NC(=O)N2CCN(CCCl)CCCl | 0.14132 | [
"C1=CC=C2C(=C1)NC(=O)N2CCN(CCCl)CCCl",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"C1CN(CCN(C1)C(=O)C2=C(C=NC=C2)Cl)CCCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"C1CN(CCN(C1)C(=O)C2=NC=C(C=C2)Cl)CCCl",
"C1CN(C(=O)N1)CCNCCC2=C(C=C(C=C2)... | [
0.14132048189640045,
0.13798178732395172,
0.13625243306159973,
0.13245439529418945,
0.1285293996334076,
0.12169591337442398,
0.11489617824554443,
0.11474820226430893,
0.11407096683979034,
0.11030848324298859,
0.107770636677742,
0.10735130310058594,
0.10553890466690063,
0.1043843999505043,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,967 | test | NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1 | [M+H]+ | null | null | 302.08214 | 15 | null | null | 7 | 1,031 | 0.079401 | CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl | 0.087081 | [
"CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",
"NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1",
"COCCN=C(N)NC1CC1C2=CC(=C(C=... | [
0.08708056807518005,
0.08682587742805481,
0.08238691091537476,
0.08227891474962234,
0.08139557391405106,
0.08094136416912079,
0.07940120249986649,
0.0768580213189125,
0.07626943290233612,
0.07562270760536194,
0.07561343908309937,
0.07536375522613525,
0.07528866082429886,
0.0743893310427665... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,968 | test | NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1 | [M+H]+ | null | null | 302.08214 | 20 | null | null | 5 | 1,031 | 0.096114 | COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl | 0.123064 | [
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"COCCN=C(N)NC1CC1C2=CC(=C(C=C2)Cl)Cl",
"NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"CN(C1CCNCC1)C(=O)NC2=CC(=C(C=C2)Cl)... | [
0.12306356430053711,
0.11563241481781006,
0.11422328650951385,
0.0990937128663063,
0.0961143895983696,
0.09525923430919647,
0.09456494450569153,
0.09432032704353333,
0.09369797259569168,
0.09283185005187988,
0.09278953075408936,
0.09074512869119644,
0.09073780477046967,
0.09057333320379257... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,969 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 20 | null | null | 2 | 1,031 | 0.137089 | COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl | 0.139914 | [
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CN(C1CCNNCC1)C(=O)C2=CC(=C(C=C2)Cl)Cl",
"CCCN(C1CNC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",... | [
0.1399143785238266,
0.13708877563476562,
0.12825921177864075,
0.12190257012844086,
0.11965969949960709,
0.11854378879070282,
0.11360097676515579,
0.11333062499761581,
0.1114187091588974,
0.11027760058641434,
0.10866871476173401,
0.1071402058005333,
0.10699091106653214,
0.10675743967294693,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,970 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 20 | null | null | 1 | 1,031 | 0.13523 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.13523 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCN(C1CNC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"... | [
0.13523036241531372,
0.13439461588859558,
0.12018366903066635,
0.11255203932523727,
0.11201123893260956,
0.1097051203250885,
0.10297194868326187,
0.10125725716352463,
0.10116539150476456,
0.10113521665334702,
0.10074790567159653,
0.10070077329874039,
0.10053807497024536,
0.0998576357960701... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,971 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 60 | null | null | 4 | 1,031 | 0.128972 | COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl | 0.144259 | [
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CN(C1CCNNCC1)C(=O)C2=CC(=C(C=C2)Cl)Cl",
"CCCN(C1CNC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",... | [
0.1442590206861496,
0.13482795655727386,
0.12959244847297668,
0.128972128033638,
0.12675996124744415,
0.1255008727312088,
0.11844095587730408,
0.11788097769021988,
0.11710422486066818,
0.1165945902466774,
0.11625218391418457,
0.11466839909553528,
0.1139758974313736,
0.11388548463582993,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,972 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 30 | null | null | 1 | 1,031 | 0.124655 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.124655 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CN(C1CCNCC1)C(=O)NC2=C(C=CC(=C2)Cl)Cl",
"CN(C1CCNCC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",... | [
0.1246548742055893,
0.10269039869308472,
0.08821027725934982,
0.08795307576656342,
0.08319641649723053,
0.08167684823274612,
0.08146290481090546,
0.08088728040456772,
0.08023197948932648,
0.08017893135547638,
0.07873441278934479,
0.07851921021938324,
0.07813961803913116,
0.0778277739882469... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,973 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 20 | null | null | 1 | 1,031 | 0.121425 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.121425 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CN(C1CCNCC1)C(=O)NC2=C(C=CC(=C2)Cl)Cl",
"CN(C1CCNCC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",... | [
0.12142493575811386,
0.10015011578798294,
0.08568218350410461,
0.0853537917137146,
0.08015051484107971,
0.07939091324806213,
0.07894425839185715,
0.07828933745622635,
0.07754824310541153,
0.07693544775247574,
0.07634982466697693,
0.07621646672487259,
0.0762074738740921,
0.07614470273256302... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,974 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 60 | null | null | 4 | 1,031 | 0.128972 | COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl | 0.144259 | [
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CN(C1CCNNCC1)C(=O)C2=CC(=C(C=C2)Cl)Cl",
"CCCN(C1CNC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",... | [
0.1442590355873108,
0.13482797145843506,
0.12959244847297668,
0.128972128033638,
0.12675996124744415,
0.1255008727312088,
0.11844097822904587,
0.11788100749254227,
0.11710423231124878,
0.116594597697258,
0.11625219881534576,
0.11466841399669647,
0.1139759048819542,
0.11388550698757172,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,975 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 30 | null | null | 1 | 1,031 | 0.124655 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.124655 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CN(C1CCNCC1)C(=O)NC2=C(C=CC(=C2)Cl)Cl",
"CN(C1CCNCC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",... | [
0.1246548593044281,
0.10269039124250412,
0.08821027725934982,
0.08795307576656342,
0.08319641649723053,
0.08167684078216553,
0.08146289736032486,
0.08088728040456772,
0.08023197203874588,
0.08017893135547638,
0.0787343978881836,
0.07851922512054443,
0.07813961058855057,
0.07782778143882751... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,976 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 20 | null | null | 1 | 1,031 | 0.121425 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.121425 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CN(C1CCNCC1)C(=O)NC2=C(C=CC(=C2)Cl)Cl",
"CN(C1CCNCC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",... | [
0.1214250698685646,
0.10015019029378891,
0.08568228036165237,
0.0853538066148758,
0.08015062659978867,
0.07939103245735168,
0.07894435524940491,
0.07828943431377411,
0.07754822075366974,
0.07693547010421753,
0.07634995132684708,
0.07621649652719498,
0.0762074738740921,
0.0761447548866272,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,977 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+Cl]- | null | null | 336.04427 | 20 | null | null | 1 | 1,031 | 0.131059 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.131059 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCN(C1CNC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",
"... | [
0.1310591846704483,
0.12390457838773727,
0.1095094308257103,
0.10203447192907333,
0.1018495261669159,
0.0991503968834877,
0.09707724303007126,
0.09626462310552597,
0.09435615688562393,
0.09407010674476624,
0.0932035893201828,
0.09318368136882782,
0.09289851784706116,
0.09251073002815247,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,978 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+Cl]- | null | null | 336.04427 | 20 | null | null | 1 | 1,031 | 0.116436 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.116436 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CN(C1CCCCCC1)C(=O)C2=CC(=NN=C2Cl)Cl",
"CN(C1CCNCC1)C(=O)NC2=C(C=CC(=C2)Cl)Cl",
"CN(C1CCNNCC1)C(=O)C2=CC(=C(C=C2)Cl)Cl... | [
0.1164364144206047,
0.09220370650291443,
0.08703002333641052,
0.08307351171970367,
0.08026902377605438,
0.07915110886096954,
0.07859098166227341,
0.0778791531920433,
0.07701396942138672,
0.07689143717288971,
0.0767330527305603,
0.0764714702963829,
0.07583989948034286,
0.0753616988658905,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,979 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+Cl]- | null | null | 336.04427 | 60 | null | null | 1 | 1,031 | 0.063379 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.063379 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CCC1(CCNC1)C(=O)NC2=C(N=C(C=C2C)Cl)Cl",
"CC(C)CC1=C(C(=C(C=C1)Cl)CC(=O)N=C(N)N)Cl",
"CCOC1=CC(=C(C=C1)CC=C(NC(=NC)N)Cl)Cl",
"CCC1(CCCN1)C(=O)NC2=C(N=C(C=C2C)Cl)Cl",
"CC(CCOC)N1C2=C(C=C(C=N2)Cl)N=C1C(C)Cl",
"C1CCC(C1)CCC(=O)NNC2=C(C=NC=C2Cl)Cl",
"CCCC1CC(NN1)C(=O)NC... | [
0.0633791908621788,
0.01696113497018814,
0.01666858419775963,
0.016290180385112762,
0.016003962606191635,
0.01594526320695877,
0.014556340873241425,
0.014492531307041645,
0.014192036353051662,
0.013201205059885979,
0.012795615009963512,
0.012552907690405846,
0.012517716735601425,
0.0119514... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,980 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+Cl]- | null | null | 336.04427 | 20 | null | null | 1 | 1,031 | 0.063379 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.063379 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CCC1(CCNC1)C(=O)NC2=C(N=C(C=C2C)Cl)Cl",
"CC(C)CC1=C(C(=C(C=C1)Cl)CC(=O)N=C(N)N)Cl",
"CCOC1=CC(=C(C=C1)CC=C(NC(=NC)N)Cl)Cl",
"CCC1(CCCN1)C(=O)NC2=C(N=C(C=C2C)Cl)Cl",
"CC(CCOC)N1C2=C(C=C(C=N2)Cl)N=C1C(C)Cl",
"C1CCC(C1)CCC(=O)NNC2=C(C=NC=C2Cl)Cl",
"CCCC1CC(NN1)C(=O)NC... | [
0.0633791908621788,
0.01696113497018814,
0.01666858419775963,
0.016290180385112762,
0.016003962606191635,
0.01594526320695877,
0.014556340873241425,
0.014492531307041645,
0.014192036353051662,
0.013201205059885979,
0.012795615009963512,
0.012552907690405846,
0.012517716735601425,
0.0119514... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,981 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+FA]- | null | null | 346.07307 | 20 | null | null | 1 | 1,031 | 0.130456 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.130456 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"COCCCCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCC... | [
0.1304560750722885,
0.12970894575119019,
0.11525993794202805,
0.10788679122924805,
0.10741152614355087,
0.10466910153627396,
0.09840661287307739,
0.09824672341346741,
0.09797569364309311,
0.09765077382326126,
0.09613358974456787,
0.09563398361206055,
0.09532987326383591,
0.0952732637524604... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,982 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+FA]- | null | null | 346.07307 | 20 | null | null | 1 | 1,031 | 0.122158 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.122158 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"CN(C1CCNNCC1)C(=O)C2=CC(=C(C=C2)Cl)Cl",
"... | [
0.12215840816497803,
0.10894446074962616,
0.09649462252855301,
0.09346196055412292,
0.09029816091060638,
0.0896642878651619,
0.0895613431930542,
0.08747963607311249,
0.0868167132139206,
0.08621269464492798,
0.0861956849694252,
0.08573867380619049,
0.08549260348081589,
0.08536036312580109,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,983 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+FA]- | null | null | 346.07307 | 60 | null | null | 1 | 1,031 | 0.135297 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.135297 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCN(C1CNC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"... | [
0.13529707491397858,
0.13160815834999084,
0.11715671420097351,
0.10942870378494263,
0.10910262912511826,
0.10656890273094177,
0.10139258205890656,
0.10043960064649582,
0.09905461966991425,
0.09894845634698868,
0.09852497279644012,
0.0983995720744133,
0.09834141284227371,
0.0983009785413742... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,984 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+FA]- | null | null | 346.07307 | 15 | null | null | 2 | 1,031 | 0.069357 | CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl | 0.070388 | [
"CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl",
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",
"CNC(=O)C1CCN(CC1)CC2=C(N=C(C=C2)Cl)Cl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"C1CCN(CC1)C(=O)CCNC2=C(C=C(C=N2)Cl)Cl",
"CC1CCCCCC1NC(=O)C2=CC... | [
0.0703875944018364,
0.06935746222734451,
0.05843796953558922,
0.056282442063093185,
0.05587799474596977,
0.05536366626620293,
0.04929754137992859,
0.04918358847498894,
0.048561226576566696,
0.04773522540926933,
0.04715714603662491,
0.046903930604457855,
0.04577411338686943,
0.0452028177678... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,985 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+FA]- | null | null | 346.07307 | 20 | null | null | 1 | 1,031 | 0.105103 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.105103 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"CN(C1CCNCC1)C(=O)NC2=C(C=CC(=... | [
0.10510297864675522,
0.0776338204741478,
0.07499636709690094,
0.0722559466958046,
0.0720759928226471,
0.07112114876508713,
0.06941203773021698,
0.06780175119638443,
0.06654687225818634,
0.06614759564399719,
0.06516898423433304,
0.06514545530080795,
0.06336375325918198,
0.06301858276128769,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,986 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+H]+ | null | null | 302.08214 | 20 | null | null | 2 | 1,031 | 0.120394 | COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl | 0.12926 | [
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CCCCOCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"COCC... | [
0.12926015257835388,
0.12039381265640259,
0.11178112030029297,
0.10989213734865189,
0.10567238926887512,
0.10224512219429016,
0.09867363423109055,
0.09757853299379349,
0.09652169048786163,
0.09574155509471893,
0.09541743993759155,
0.09367641806602478,
0.09153547883033752,
0.090952128171920... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,987 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+H]+ | null | null | 302.08214 | 20 | null | null | 1 | 1,031 | 0.116287 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.116287 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"COCCCCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CNCC... | [
0.11628717184066772,
0.11555135250091553,
0.09905706346035004,
0.09568331390619278,
0.0915706530213356,
0.09095612168312073,
0.09063132107257843,
0.09053000807762146,
0.08920297026634216,
0.08855990320444107,
0.0875176191329956,
0.08631586283445358,
0.08600848913192749,
0.08536911755800247... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,988 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+H]+ | null | null | 302.08214 | 60 | null | null | 1 | 1,031 | 0.122422 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.122422 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CCCCOCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCO... | [
0.12242239713668823,
0.12095651775598526,
0.10725878924131393,
0.10061852633953094,
0.10012932866811752,
0.09716039896011353,
0.09643366932868958,
0.09624990820884705,
0.09528663009405136,
0.09282919019460678,
0.09275989979505539,
0.09203384071588516,
0.09036460518836975,
0.089733779430389... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,989 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+H]+ | null | null | 302.08214 | 30 | null | null | 1 | 1,031 | 0.122511 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.122511 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",... | [
0.12251078337430954,
0.1031278446316719,
0.08930626511573792,
0.08767437934875488,
0.08482775837182999,
0.0841297134757042,
0.08309230208396912,
0.08267443627119064,
0.08248302340507507,
0.08227792382240295,
0.08148657530546188,
0.08146677911281586,
0.08063825964927673,
0.07999640703201294... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,990 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+H]+ | null | null | 302.08214 | 20 | null | null | 1 | 1,031 | 0.119499 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.119499 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",
"COCCCCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",... | [
0.11949919909238815,
0.10033797472715378,
0.08563851565122604,
0.0833083763718605,
0.08246700465679169,
0.08150091767311096,
0.08040749281644821,
0.0790862888097763,
0.07887951284646988,
0.07879045605659485,
0.07851757854223251,
0.07815392315387726,
0.0779605582356453,
0.0773715227842331,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,991 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 20 | null | null | 2 | 1,031 | 0.136488 | COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl | 0.136676 | [
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CN(C1CCNNCC1)C(=O)C2=CC(=C(C=C2)Cl)Cl",
"CCCN(C1CNC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",... | [
0.13667604327201843,
0.13648772239685059,
0.12499723583459854,
0.11866451054811478,
0.1167447492480278,
0.11550303548574448,
0.11218126863241196,
0.11211185902357101,
0.10985830426216125,
0.10890096426010132,
0.10762161016464233,
0.106122687458992,
0.10607405006885529,
0.10568263381719589,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,992 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 20 | null | null | 1 | 1,031 | 0.130711 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.130711 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"COCCCCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CCCN... | [
0.13071128726005554,
0.12339714169502258,
0.10827000439167023,
0.10144156217575073,
0.10017294436693192,
0.09786918759346008,
0.09622135758399963,
0.09314761310815811,
0.09274673461914062,
0.09262323379516602,
0.09226220846176147,
0.09213621914386749,
0.0919954776763916,
0.0912940129637718... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,993 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 60 | null | null | 1 | 1,031 | 0.137479 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.137479 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCN(C1CNC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",
"CN(C1CCNNCC1)C(=O)C2=CC(=C(C=C2)Cl)Cl",... | [
0.1374787539243698,
0.1371176540851593,
0.12409587949514389,
0.11706177145242691,
0.1156846359372139,
0.11416324228048325,
0.10966180264949799,
0.10820043832063675,
0.10692837834358215,
0.10502254962921143,
0.1047898679971695,
0.10448452085256577,
0.10394439101219177,
0.10348011553287506,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,994 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 30 | null | null | 1 | 1,031 | 0.123866 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.123866 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"CN(C1CCNCC1)C(=O)NC2=C(C=CC(=C2)Cl)Cl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CN(C1CCNCC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",... | [
0.12386627495288849,
0.10104291886091232,
0.08768940716981888,
0.08633149415254593,
0.0825982540845871,
0.0806431770324707,
0.0803065150976181,
0.0799548327922821,
0.07904486358165741,
0.07856389880180359,
0.07798994332551956,
0.07744692265987396,
0.0771881714463234,
0.07674766331911087,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,995 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 20 | null | null | 1 | 1,031 | 0.118057 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.118057 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"CN(C1CCNCC1)C(=O)NC2=C(C=CC(=C2)Cl)Cl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CN(C1CCNCC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",... | [
0.11805692315101624,
0.09506337344646454,
0.08329589664936066,
0.08015628159046173,
0.07773526012897491,
0.07554883509874344,
0.07498656958341599,
0.07465215772390366,
0.07387802004814148,
0.07355977594852448,
0.07301125675439835,
0.07283025979995728,
0.07228988409042358,
0.072283700108528... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,996 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 30 | null | null | 1 | 1,031 | 0.124367 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.124367 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"CN(C1CCNCC1)C(=O)NC2=C(C=CC(=C2)Cl)Cl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CN(C1CCNCC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",... | [
0.12436683475971222,
0.10149825364351273,
0.08809857070446014,
0.08671347796916962,
0.08304537832736969,
0.08104640990495682,
0.08078361302614212,
0.08037802577018738,
0.07957466691732407,
0.07891007512807846,
0.07844795286655426,
0.07773789763450623,
0.0776619166135788,
0.0770348608493805... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,997 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 20 | null | null | 1 | 1,031 | 0.118082 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.118082 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"CN(C1CCNCC1)C(=O)NC2=C(C=CC(=C2)Cl)Cl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CN(C1CCNCC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",... | [
0.11808193475008011,
0.09573981910943985,
0.08348710834980011,
0.08078516274690628,
0.07783404737710953,
0.07579252868890762,
0.07569430023431778,
0.07494097203016281,
0.0743299126625061,
0.07411742210388184,
0.07360818237066269,
0.0728810504078865,
0.07286683470010757,
0.07286615669727325... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,998 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M-H]- | null | null | 300.06759 | 60 | null | null | 2 | 1,031 | 0.137459 | COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl | 0.138318 | [
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCN(C1CNC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",
"CN(C1CCNNCC1)C(=O)C2=CC(=C(C=C2)Cl)Cl",... | [
0.1383179873228073,
0.13745927810668945,
0.12539297342300415,
0.11839444935321808,
0.11691534519195557,
0.11553306877613068,
0.11041660606861115,
0.1090640276670456,
0.10785488784313202,
0.1059437096118927,
0.10530678182840347,
0.10506932437419891,
0.10459096729755402,
0.10437306016683578,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,999 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+Cl]- | null | null | 336.04427 | 20 | null | null | 1 | 1,031 | 0.128911 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.128911 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"COCCCCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CCCC... | [
0.12891145050525665,
0.12528486549854279,
0.11078540235757828,
0.10359936952590942,
0.10301539301872253,
0.1002691239118576,
0.09632661193609238,
0.09501984715461731,
0.0945679172873497,
0.09415600448846817,
0.09332986176013947,
0.09315124154090881,
0.09269434958696365,
0.09260353446006775... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,000 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+Cl]- | null | null | 336.04427 | 20 | null | null | 1 | 1,031 | 0.105911 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.105911 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl... | [
0.10591050982475281,
0.0821697786450386,
0.07826997339725494,
0.07464947551488876,
0.07376173138618469,
0.07265866547822952,
0.07238828390836716,
0.07000258564949036,
0.06963633745908737,
0.06858275085687637,
0.0677812397480011,
0.0675780400633812,
0.06709344685077667,
0.0670650377869606,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,001 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+Cl]- | null | null | 336.04427 | 60 | null | null | 1 | 1,031 | 0.130176 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.130176 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCN... | [
0.13017617166042328,
0.11505283415317535,
0.09996596723794937,
0.09405774623155594,
0.09348780661821365,
0.09194541722536087,
0.08955597877502441,
0.08920972049236298,
0.08870892226696014,
0.08852839469909668,
0.08836498856544495,
0.08742011338472366,
0.08678507804870605,
0.085793085396289... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,002 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+Cl]- | null | null | 336.04427 | 15 | null | null | 5 | 1,031 | 0.039047 | CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl | 0.061033 | [
"CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl",
"CNC(=O)C1CCN(CC1)CC2=C(N=C(C=C2)Cl)Cl",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CCN(C)C(=O)C1=NC=C2C=C(C=CC2=N1)C.Cl.Cl",
"CC(C)(C)C(=O)NC1CN(C1)C2=C(C=C(C=N2)Cl)Cl",
"C1CCN(CC1)C... | [
0.06103283166885376,
0.045917410403490067,
0.044009432196617126,
0.03927849978208542,
0.039046917110681534,
0.03779903054237366,
0.03693123534321785,
0.036898840218782425,
0.03503040969371796,
0.03482725843787193,
0.033682823181152344,
0.033623501658439636,
0.033266831189394,
0.03310868889... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,003 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+Cl]- | null | null | 336.04427 | 20 | null | null | 2 | 1,031 | 0.060917 | CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl | 0.070981 | [
"CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl",
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CNC(=O)C1CCN(CC1)CC2=C(N=C(C=C2)Cl)Cl",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"C1CCN(CC1)C(=O)CCNC2=C(C=C(C=N2)Cl)Cl",
"CCN(C)C(=O)C1=NC=C2C=... | [
0.07098116725683212,
0.060917407274246216,
0.056791119277477264,
0.056715451180934906,
0.05357398837804794,
0.050843290984630585,
0.04901203140616417,
0.047430798411369324,
0.04705674946308136,
0.04602545499801636,
0.04588072746992111,
0.045405205339193344,
0.04518159478902817,
0.045113489... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,004 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+FA]- | null | null | 346.07307 | 20 | null | null | 1 | 1,031 | 0.13138 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.13138 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCN(C1CNC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl",
"... | [
0.13138028979301453,
0.12649589776992798,
0.11167729645967484,
0.10503406077623367,
0.10373854637145996,
0.10190953314304352,
0.09817856550216675,
0.09594480693340302,
0.09541590511798859,
0.09495638310909271,
0.09483513236045837,
0.0945882573723793,
0.09444452077150345,
0.0943596288561821... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,005 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+FA]- | null | null | 346.07307 | 20 | null | null | 1 | 1,031 | 0.116152 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.116152 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CN(C1CCNCC1)C(=O)NC2=C(C=CC(=C2)Cl)Cl",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)... | [
0.11615151911973953,
0.09259958565235138,
0.08748889714479446,
0.08251507580280304,
0.07960423082113266,
0.07896334677934647,
0.07894230633974075,
0.07837589830160141,
0.07790245115756989,
0.07783055305480957,
0.07723643630743027,
0.07605542987585068,
0.07588609308004379,
0.075680203735828... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,006 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+FA]- | null | null | 346.07307 | 60 | null | null | 1 | 1,031 | 0.130923 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.130923 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"CCCN... | [
0.13092315196990967,
0.11732901632785797,
0.10221157222986221,
0.09569526463747025,
0.0950000137090683,
0.09417004138231277,
0.09157809615135193,
0.09058776497840881,
0.09018301218748093,
0.08987193554639816,
0.0895722433924675,
0.08908836543560028,
0.0884656310081482,
0.08752702921628952,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,007 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+FA]- | null | null | 346.07307 | 15 | null | null | 2 | 1,031 | 0.060421 | CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl | 0.072256 | [
"CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl",
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CNC(=O)C1CCN(CC1)CC2=C(N=C(C=C2)Cl)Cl",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"C1CCN(CC1)C(=O)CCNC2=C(C=C(C=N2)Cl)Cl",
"CC1CCCCCC1NC(=O)C2=CC... | [
0.07225643843412399,
0.06042082980275154,
0.05791943147778511,
0.05669037997722626,
0.054978616535663605,
0.052396103739738464,
0.050000231713056564,
0.049245670437812805,
0.04886063188314438,
0.04822557419538498,
0.047371309250593185,
0.046462155878543854,
0.04645872861146927,
0.045953229... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,008 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+FA]- | null | null | 346.07307 | 20 | null | null | 1 | 1,031 | 0.076772 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.076772 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)Cl)Cl",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"CNC(=O)C1CCN(CC1)CC2=C(N=C(C=C2)Cl)Cl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"C1CN(CCC1N)CC(=O)NC2=C(C=... | [
0.07677246630191803,
0.07149633765220642,
0.06065882369875908,
0.06056951358914375,
0.05797884985804558,
0.0571819506585598,
0.054091379046440125,
0.05148691684007645,
0.05122479423880577,
0.05012819170951843,
0.04959927126765251,
0.04954252019524574,
0.04839234799146652,
0.048223223537206... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,009 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+H]+ | null | null | 302.08214 | 20 | null | null | 2 | 1,031 | 0.120135 | COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl | 0.125947 | [
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CCCCOCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"COCC... | [
0.12594690918922424,
0.12013500928878784,
0.10835427045822144,
0.1064172312617302,
0.10230132192373276,
0.09881239384412766,
0.09530714154243469,
0.09423526376485825,
0.09413166344165802,
0.09244351089000702,
0.09225767850875854,
0.09079670161008835,
0.09046683460474014,
0.0882666781544685... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,010 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+H]+ | null | null | 302.08214 | 20 | null | null | 1 | 1,031 | 0.115813 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.115813 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"COCCCCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CCCCOCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"... | [
0.11581258475780487,
0.11097356677055359,
0.09473371505737305,
0.0912938192486763,
0.08817566186189651,
0.08716488629579544,
0.08662433177232742,
0.0864831730723381,
0.08641431480646133,
0.08545681834220886,
0.0852084755897522,
0.08455564081668854,
0.08426153659820557,
0.08300073444843292,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,011 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+H]+ | null | null | 302.08214 | 60 | null | null | 1 | 1,031 | 0.120821 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.120821 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CCCOCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CCCCOCCN1C2=CC(=C(C=C2N=C1N)Cl)Cl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCOC... | [
0.12082114070653915,
0.1145934909582138,
0.10030970722436905,
0.09429173171520233,
0.09300688654184341,
0.09174250066280365,
0.09096533805131912,
0.08995591849088669,
0.08979383111000061,
0.08962825685739517,
0.08846919238567352,
0.08688423782587051,
0.0865570604801178,
0.08613009750843048... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,012 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+H]+ | null | null | 302.08214 | 30 | null | null | 1 | 1,031 | 0.12268 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.12268 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CC1CCCCCC1NC(=O)C2=CC(=NN=C2Cl)Cl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",... | [
0.1226797103881836,
0.1011882871389389,
0.08926773071289062,
0.08595311641693115,
0.08301257342100143,
0.08287616074085236,
0.08263859897851944,
0.08192180842161179,
0.0817175954580307,
0.08092871308326721,
0.08077473193407059,
0.0799749344587326,
0.07978088408708572,
0.07926090806722641,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,013 | test | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | [M+H]+ | null | null | 302.08214 | 20 | null | null | 1 | 1,031 | 0.119305 | O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 | 0.119305 | [
"O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1",
"COCCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"CCC1CCCCCN1C(=O)C2=CC(=NN=C2Cl)Cl",
"CCCCOCCN1C(=NC2=C1N=CC(=C2)Cl)CCl",
"COCCCCN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)Cl",
"C1CN(CCC1N)C(=O)CNC2=C(C=C(C=C2)Cl)Cl",
"CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C... | [
0.11930490285158157,
0.09955225139856339,
0.08597545325756073,
0.0831228643655777,
0.08163093030452728,
0.08135554194450378,
0.08040054142475128,
0.07918092608451843,
0.07902973145246506,
0.0789370909333229,
0.07868598401546478,
0.07793163508176804,
0.07787498086690903,
0.07641321420669556... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,014 | test | CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1 | [M-H]- | null | null | 267.09058 | 20 | null | null | 1,855 | 8,100 | 0.086258 | NCC(=O)N1CCOC(Cc2ccccc2Cl)C1 | 0.148429 | [
"NCC(=O)N1CCOC(Cc2ccccc2Cl)C1",
"NOCC1CCN(C(=O)c2ccccc2Cl)CC1",
"NOC1CCN(C(=O)Cc2ccc(Cl)cc2)CC1",
"NOCC1CCCN(C(=O)c2ccccc2Cl)C1",
"NOC1CCCN(C(=O)Cc2ccc(Cl)cc2)C1",
"COc1ccc(C(=O)N2CCCNCC2)cc1Cl",
"NOCC1CCN(C(=O)c2cccc(Cl)c2)CC1",
"NC1CCN(C(=O)COc2ccccc2Cl)CC1",
"CCOc1ccc(CNC(=O)C2CNC2)cc1Cl",
"COc... | [
0.1484287828207016,
0.14000262320041656,
0.13801038265228271,
0.13682220876216888,
0.13416028022766113,
0.13361702859401703,
0.13310639560222626,
0.1323668211698532,
0.13208551704883575,
0.1317182183265686,
0.13085293769836426,
0.12944212555885315,
0.1294410079717636,
0.12923526763916016,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,015 | test | CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1 | [M-H]- | null | null | 267.09058 | 20 | null | null | 2,048 | 8,100 | 0.08321 | NCC(=O)N1CCOC(Cc2ccccc2Cl)C1 | 0.146998 | [
"NCC(=O)N1CCOC(Cc2ccccc2Cl)C1",
"NOCC1CCN(C(=O)c2ccccc2Cl)CC1",
"NOC1CCN(C(=O)Cc2ccc(Cl)cc2)CC1",
"NOCC1CCCN(C(=O)c2ccccc2Cl)C1",
"NOC1CCCN(C(=O)Cc2ccc(Cl)cc2)C1",
"NOCC1CCN(C(=O)c2cccc(Cl)c2)CC1",
"COc1ccc(C(=O)N2CCCNCC2)cc1Cl",
"NC1CCN(C(=O)COc2ccccc2Cl)CC1",
"CCOc1ccc(CNC(=O)C2CNC2)cc1Cl",
"COc... | [
0.1469975858926773,
0.14017480611801147,
0.13690415024757385,
0.1368538737297058,
0.13288754224777222,
0.13260652124881744,
0.13211625814437866,
0.13150665163993835,
0.13136589527130127,
0.1303238868713379,
0.13011519610881805,
0.12914395332336426,
0.12822940945625305,
0.12808361649513245,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,016 | test | CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1 | [M-H]- | null | null | 267.09058 | 15 | null | null | 1,718 | 8,100 | 0.087609 | NCC(=O)N1CCOC(Cc2ccccc2Cl)C1 | 0.142346 | [
"NCC(=O)N1CCOC(Cc2ccccc2Cl)C1",
"NOCC1CCCN(C(=O)c2ccccc2Cl)C1",
"NOCC1CCN(C(=O)c2ccccc2Cl)CC1",
"NOC1CCN(C(=O)Cc2ccc(Cl)cc2)CC1",
"NOC1CCCN(C(=O)Cc2ccc(Cl)cc2)C1",
"CC(C)(C)N1CON(Cc2cccc(Cl)c2)C1=O",
"COc1ccc(NC(=O)C2(C)CCNC2)cc1Cl",
"COc1cc(NC(=O)C(C)C2CNC2)ccc1Cl",
"Cc1ccc(NC(=O)N2CCOC(C)C2)cc1Cl"... | [
0.14234551787376404,
0.13410326838493347,
0.13331389427185059,
0.13257861137390137,
0.13249990344047546,
0.13134364783763885,
0.13014161586761475,
0.12986403703689575,
0.12969183921813965,
0.12853221595287323,
0.1282188594341278,
0.1271723359823227,
0.1264481097459793,
0.12621423602104187,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,017 | test | COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 819 | 8,100 | 0.09247 | O=C(OCc1ccc(Cl)cc1)N1CCCNCC1 | 0.13905 | [
"O=C(OCc1ccc(Cl)cc1)N1CCCNCC1",
"CC1CC(Nc2ccc(Cl)cc2)(C(N)=O)CCO1",
"O=C(NC1CCNCC1)OCc1ccc(Cl)cc1",
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1NC1CCCCCC1",
"O=C(O)c1ccc(Cl)cc1NCCN1CCCC1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"N=C(N)c1c(Cl)cccc1OCCC1CCCO1",
"O=C... | [
0.13905031979084015,
0.1383979320526123,
0.13628627359867096,
0.136009082198143,
0.1353728473186493,
0.1339917629957199,
0.1339365541934967,
0.1332106590270996,
0.1325673907995224,
0.1325434446334839,
0.1320159137248993,
0.1318891942501068,
0.13085442781448364,
0.13081525266170502,
0.130... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,018 | test | COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 697 | 8,100 | 0.086054 | O=C(OCc1ccc(Cl)cc1)N1CCCNCC1 | 0.123016 | [
"O=C(OCc1ccc(Cl)cc1)N1CCCNCC1",
"O=C(O)c1ccc(Cl)nc1NC1CCCCCC1",
"CC1CC(Nc2ccc(Cl)cc2)(C(N)=O)CCO1",
"N=C(N)c1c(Cl)cccc1OCCC1CCCO1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"COCCCc1cc(C(=O)NC2CC2)c(Cl)cn1",
"O=C(O)C(c1ccc(Cl)cc1)N1CCCNCC1",
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O=C(NC1CCNCC1)OCc1ccc(Cl)cc1",
"C... | [
0.12301649153232574,
0.12174184620380402,
0.11857036501169205,
0.11816297471523285,
0.11788289248943329,
0.11765573173761368,
0.1164759024977684,
0.11639716476202011,
0.11623416841030121,
0.1154806986451149,
0.11495807766914368,
0.11478975415229797,
0.11461999267339706,
0.11444508284330368... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,019 | test | COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1 | [M+H]+ | null | null | 269.10513 | 60 | null | null | 819 | 8,100 | 0.092315 | O=C(O)c1ccc(Cl)nc1NCCC1CCCC1 | 0.142946 | [
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O=C(OCc1ccc(Cl)cc1)N1CCCNCC1",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1NC1CCCCCC1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(O)C(c1ccc(Cl)cc1)N1CCCNCC1",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"CC1CC(Nc2ccc(Cl)cc2)(C(N)=O)CCO1",
... | [
0.14294575154781342,
0.14271441102027893,
0.14256377518177032,
0.14151445031166077,
0.13971717655658722,
0.1382579505443573,
0.13700515031814575,
0.13645248115062714,
0.13602831959724426,
0.1358412504196167,
0.13583587110042572,
0.13500989973545074,
0.13479682803153992,
0.1344529390335083,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,020 | test | COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1 | [M+H]+ | null | null | 269.10513 | 30 | null | null | 1,234 | 8,100 | 0.085979 | O=C(OCc1ccc(Cl)cc1)N1CCCNCC1 | 0.135736 | [
"O=C(OCc1ccc(Cl)cc1)N1CCCNCC1",
"O=C(O)c1ccc(Cl)nc1NC1CCCCCC1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(NCCc1ccc(Cl)cc1)C1CNCCO1",
"O=C(NCOc1ccc(Cl)cc1)N1CCCCC1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCCN1",
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"N=C(N)c1c(Cl)cccc1OCCC1CCCO1",
"O=C(N... | [
0.13573560118675232,
0.1341661810874939,
0.13349901139736176,
0.132699117064476,
0.13127265870571136,
0.13077156245708466,
0.12996429204940796,
0.1297253668308258,
0.12810303270816803,
0.128033846616745,
0.12639756500720978,
0.1263195127248764,
0.12597139179706573,
0.1258506178855896,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,021 | test | COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 1,944 | 8,100 | 0.059956 | Cl.NC(=O)C(=O)C1(c2ccccc2)CCNCC1 | 0.096804 | [
"Cl.NC(=O)C(=O)C1(c2ccccc2)CCNCC1",
"NCCC1CN(C(=O)COc2ccc(Cl)cc2)C1",
"NCCCC1CN(c2ccc(Cl)cc2)C(=O)CO1",
"CNCCC1OCCN(c2ccc(Cl)cc2)C1=O",
"CNCCC1CN(c2ccc(Cl)cc2)C(=O)CO1",
"NCCCC1CN(Cc2ccc(Cl)cc2)C(=O)O1",
"CC(O)C1CCN(C(=O)Nc2ccc(Cl)cc2)C1",
"CNCCNC(=O)C1COc2ccc(Cl)cc2C1",
"NC(C(=O)O)c1cc(Cl)ccc1N1CCC... | [
0.09680431336164474,
0.0950971245765686,
0.09481260925531387,
0.09408088773488998,
0.09269624948501587,
0.09266830235719681,
0.09247586876153946,
0.09164782613515854,
0.09100297093391418,
0.08988113701343536,
0.08882574737071991,
0.08865155279636383,
0.08827656507492065,
0.0882548168301582... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,022 | test | CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 806 | 8,100 | 0.041579 | Cl.c1ccc2c(c1)CC(C1C3CCNC1O3)NO2 | 0.137813 | [
"Cl.c1ccc2c(c1)CC(C1C3CCNC1O3)NO2",
"COc1c(Cl)cc(C)c2c1NC(=O)C(CCN)C2",
"COc1ccc(Cl)c2c1c(C(O)CN)c(C)n2C",
"Cc1cc(Cl)c(C)c(C(=O)N2CCNCC2)c1O",
"COc1ccc(C2CN(C(C)=O)CC2N)cc1Cl",
"CCC1Oc2c(N)c(C)c(Cl)c(C)c2N(C)C1=O",
"COc1cc2c(C(O)CN)c(C)n(C)c2cc1Cl",
"Cl.O=C(O)NC1=CN2CCC3CCCC(=C32)C=C1",
"COc1ccc(Cl)... | [
0.13781335949897766,
0.11913027614355087,
0.1144581139087677,
0.11074173450469971,
0.10958021879196167,
0.10575046390295029,
0.10381308197975159,
0.10278736054897308,
0.10240015387535095,
0.10071065276861191,
0.09967663139104843,
0.09761533886194229,
0.097114697098732,
0.09625270962715149,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,023 | test | CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 1,051 | 8,100 | 0.032211 | Cl.c1ccc2c(c1)CC(C1C3CCNC1O3)NO2 | 0.126239 | [
"Cl.c1ccc2c(c1)CC(C1C3CCNC1O3)NO2",
"COc1c(Cl)cc(C)c2c1NC(=O)C(CCN)C2",
"Cc1cc(Cl)c(C)c(C(=O)N2CCNCC2)c1O",
"COc1ccc(Cl)c2c1c(C(O)CN)c(C)n2C",
"COc1ccc(C2CN(C(C)=O)CC2N)cc1Cl",
"Cl.O=C(O)NC1=CN2CCC3CCCC(=C32)C=C1",
"Cc1ccc(N2C(=O)C(CO)NCC2C)cc1Cl",
"CCc1nn(C)c(CC(O)c2ccoc2C)c1Cl",
"Cc1ccc(N2CCN(C)C(... | [
0.1262388676404953,
0.11170963943004608,
0.10226568579673767,
0.10067953169345856,
0.09700127691030502,
0.09376519918441772,
0.09307654201984406,
0.09273256361484528,
0.09212809056043625,
0.09187502413988113,
0.09166845679283142,
0.09123453497886658,
0.09082043170928955,
0.0901237279176712... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,024 | test | CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1 | [M+H]+ | null | null | 269.10513 | 60 | null | null | 3,260 | 8,100 | 0.003941 | COC(=O)c1cc(N)c(N2CCCCC2)c(Cl)c1 | 0.112254 | [
"COC(=O)c1cc(N)c(N2CCCCC2)c(Cl)c1",
"CNCC1CC(Oc2ccc(C(N)=O)c(Cl)c2)C1",
"CC(C)NCCCc1ncc(-c2ccc(Cl)o2)o1",
"CC(C)(O)c1c(N)cc(Cl)c2c1ONC2C1CC1",
"CC(C)(C)NCCc1ncc(-c2ccc(Cl)o2)o1",
"Cc1cc(C)c(N2CCNCC2C(=O)O)c(Cl)c1",
"CC(O)c1ccc(N2CCCC2C(N)=O)c(Cl)c1",
"CCOC1CC(Nc2ccc(C(N)=O)c(Cl)c2)C1",
"CC(C)NCCCc1n... | [
0.11225391924381256,
0.10951025784015656,
0.10874362289905548,
0.10383053123950958,
0.10378590226173401,
0.10314206779003143,
0.10278044641017914,
0.10251100361347198,
0.10237175226211548,
0.10076261311769485,
0.10044905543327332,
0.10035347193479538,
0.10031849145889282,
0.100078046321868... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,025 | test | CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1 | [M+H]+ | null | null | 269.10513 | 30 | null | null | 2,335 | 8,100 | 0.055687 | NCC(=O)N1CCOC(Cc2ccccc2Cl)C1 | 0.142278 | [
"NCC(=O)N1CCOC(Cc2ccccc2Cl)C1",
"NCCC(=O)N1CCOC(c2ccccc2Cl)C1",
"O=C(Cl)N1CCN(OCCc2ccccc2)CC1",
"O=C(O)CNC1CCN(Cc2ccccc2Cl)C1",
"O=C(CNc1ccccc1Cl)NCC1CCCO1",
"NC(=O)OC1CCCN(Cc2ccccc2Cl)C1",
"O=C(O)CN1CCN(Cc2ccccc2Cl)CC1",
"COc1ccc(C(=O)N2CCNCC2C)cc1Cl",
"O=C(CCN1CC(CO)C1)Nc1ccccc1Cl",
"COc1ccc(Cl)... | [
0.14227840304374695,
0.14021772146224976,
0.12706655263900757,
0.12664949893951416,
0.12611858546733856,
0.12294574081897736,
0.1228267252445221,
0.120381198823452,
0.11968856304883957,
0.11818459630012512,
0.1179882287979126,
0.11772915720939636,
0.11613884568214417,
0.11571362614631653,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,026 | test | CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 1,753 | 8,100 | 0.037735 | NCC(=O)N1CCOC(Cc2ccccc2Cl)C1 | 0.131536 | [
"NCC(=O)N1CCOC(Cc2ccccc2Cl)C1",
"NCCC(=O)N1CCOC(c2ccccc2Cl)C1",
"COc1ccc(N2CC(C)(C)NCC2=O)cc1Cl",
"NC(=O)OC1CCCN(Cc2ccccc2Cl)C1",
"CN(CCOc1ccccc1Cl)C(=O)C1CNC1",
"COc1ccc(Cl)cc1C(=O)N1CCN(C)CC1",
"COc1ccc(Cl)cc1C(=O)N1CCNC(C)C1",
"O=C(O)CNC1CCN(Cc2ccccc2Cl)C1",
"COc1ccc(N2CCCN(C)C(=O)C2)cc1Cl",
"N... | [
0.1315358281135559,
0.1219881996512413,
0.10967790335416794,
0.10166504979133606,
0.10089036822319031,
0.098897784948349,
0.09835542738437653,
0.09671961516141891,
0.09522378444671631,
0.09459014981985092,
0.09414154291152954,
0.09366795420646667,
0.09242860972881317,
0.09199091047048569,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,027 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 121 | 8,099 | 0.138241 | O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1 | 0.167819 | [
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(OCc1ccc(Cl)cc1)N1CCCNCC1",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCCN1",
"O=C(NCCC1CCCCO1)c1ccncc1Cl",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"O=C(NCCOc1ccc(Cl)cc1)N1CCCC1",
"O=C... | [
0.1678185909986496,
0.16543139517307281,
0.16261804103851318,
0.16210928559303284,
0.1620067059993744,
0.16111472249031067,
0.16101333498954773,
0.16022378206253052,
0.1599234640598297,
0.1598750501871109,
0.15870927274227142,
0.15758153796195984,
0.15680576860904694,
0.15609106421470642,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,028 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 185 | 8,099 | 0.136306 | O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1 | 0.168121 | [
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1",
"O=C(OCc1ccc(Cl)cc1)N1CCCNCC1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"O=C(NCCC1CCCCO1)c1ccncc1Cl",
"O=C(O)c1ccc(Cl)nc1NC1CCCCCC1",
"O=C... | [
0.1681211292743683,
0.16674746572971344,
0.166549414396286,
0.1662370264530182,
0.1648079752922058,
0.16402235627174377,
0.16372716426849365,
0.16369964182376862,
0.1617211103439331,
0.16028949618339539,
0.1601506769657135,
0.15925101935863495,
0.15877577662467957,
0.15807045996189117,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,029 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 60 | null | null | 135 | 8,099 | 0.147926 | O=C(NCCC1CCCCO1)c1ccncc1Cl | 0.1787 | [
"O=C(NCCC1CCCCO1)c1ccncc1Cl",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O=C(OCc1ccc(Cl)cc1)N1CCCNCC1",
"O=C(NCCOC1CCCC1)c1ccncc1Cl",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCCN1",
"O=C(NCCC1CCCCO1)c1cnccc1Cl",
"O=C(NCCN1... | [
0.17870032787322998,
0.17834222316741943,
0.177549809217453,
0.17537102103233337,
0.17409124970436096,
0.17364642024040222,
0.17202292382717133,
0.17186439037322998,
0.17094182968139648,
0.1703883707523346,
0.16931405663490295,
0.16916444897651672,
0.16916333138942719,
0.1691485345363617,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,030 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 30 | null | null | 304 | 8,099 | 0.124465 | O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1 | 0.174447 | [
"O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(NCCCNC1CC1)c1cc(O)ccc1Cl",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(NCCCOCC1CC1)c1ccncc1Cl",
"O=C(NCCCOCC1CC1)c1cnccc1Cl",
"CC1(C)CCC(C(O)c2ccc(Cl)cc2)N1N=O",
"O=C(O)NC(c1cccc(Cl)c1)C1CCCNC1",
... | [
0.17444667220115662,
0.16552194952964783,
0.16125676035881042,
0.1605285406112671,
0.1591404676437378,
0.1583641767501831,
0.15597572922706604,
0.15594498813152313,
0.1555556058883667,
0.15550442039966583,
0.1554146409034729,
0.1549643576145172,
0.15462595224380493,
0.15386079251766205,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,031 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 411 | 8,099 | 0.109534 | O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1 | 0.1578 | [
"O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"CC1(C)CCC(C(O)c2ccc(Cl)cc2)N1N=O",
"O=C(NCCCNC1CC1)c1cc(O)ccc1Cl",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"NC(=O)C(NC1CCCC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1NC1CCCCCC1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC... | [
0.1577998399734497,
0.15109610557556152,
0.14650993049144745,
0.1454681009054184,
0.1448013186454773,
0.1444699466228485,
0.1440766453742981,
0.1433476358652115,
0.14303246140480042,
0.14183935523033142,
0.14183026552200317,
0.14121097326278687,
0.13934524357318878,
0.1392466425895691,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,032 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 60 | null | null | 141 | 8,099 | 0.147274 | O=C(NCCC1CCCCO1)c1ccncc1Cl | 0.178261 | [
"O=C(NCCC1CCCCO1)c1ccncc1Cl",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O=C(OCc1ccc(Cl)cc1)N1CCCNCC1",
"O=C(NCCOC1CCCC1)c1ccncc1Cl",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCCN1",
"O=C(NCCC1CCCCO1)c1cnccc1Cl",
"O=C(NCCN1... | [
0.17826086282730103,
0.17799265682697296,
0.17722877860069275,
0.17491304874420166,
0.1736798882484436,
0.17317098379135132,
0.17171889543533325,
0.17150625586509705,
0.17048302292823792,
0.16990257799625397,
0.1690075695514679,
0.16898846626281738,
0.16883966326713562,
0.16878989338874817... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,033 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 30 | null | null | 314 | 8,099 | 0.124495 | O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1 | 0.174933 | [
"O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(NCCCNC1CC1)c1cc(O)ccc1Cl",
"O=C(NCCCOCC1CC1)c1ccncc1Cl",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(NCCCOCC1CC1)c1cnccc1Cl",
"CC1(C)CCC(C(O)c2ccc(Cl)cc2)N1N=O",
"O=C(NCOc1ccc(Cl)cc1)NC1CCCC1",
"O... | [
0.17493265867233276,
0.16569355130195618,
0.16161799430847168,
0.16131150722503662,
0.15900395810604095,
0.15898098051548004,
0.15671858191490173,
0.15640288591384888,
0.15631654858589172,
0.15604518353939056,
0.15584900975227356,
0.15498322248458862,
0.15474459528923035,
0.154220610857009... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,034 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 468 | 8,099 | 0.108518 | O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1 | 0.158155 | [
"O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"CC1(C)CCC(C(O)c2ccc(Cl)cc2)N1N=O",
"O=C(NCCCNC1CC1)c1cc(O)ccc1Cl",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"NC(=O)C(NC1CCCC1)c1ccc(O)c(Cl)c1",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1NC1CCCCCC1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC... | [
0.1581549495458603,
0.15053260326385498,
0.14686408638954163,
0.14623084664344788,
0.14416146278381348,
0.1439390927553177,
0.14363309741020203,
0.1429603546857834,
0.1424204707145691,
0.14213570952415466,
0.14193680882453918,
0.1403157114982605,
0.13958387076854706,
0.13950873911380768,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,035 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 117 | 8,099 | 0.134896 | O=C(OCc1ccc(Cl)cc1)N1CCCNCC1 | 0.161309 | [
"O=C(OCc1ccc(Cl)cc1)N1CCCNCC1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"O=C(NCCC1CCCCO1)c1ccncc1Cl",
"O=C(NCCOc1ccc(Cl)cc1)N1CCCC1",
"O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1",
"O=C... | [
0.16130909323692322,
0.16118018329143524,
0.16093294322490692,
0.16050061583518982,
0.1597040891647339,
0.15794359147548676,
0.15654529631137848,
0.15545514225959778,
0.155448317527771,
0.15536242723464966,
0.1551353931427002,
0.1548447608947754,
0.15361244976520538,
0.15332725644111633,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,036 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 183 | 8,099 | 0.132828 | O=C(O)c1ccc(Cl)nc1NCCC1CCCC1 | 0.163522 | [
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"O=C(OCc1ccc(Cl)cc1)N1CCCNCC1",
"O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1NC1CCCCCC1",
"O=C(NCCC1CCCCO1)c1ccncc1Cl",
"O=C... | [
0.16352242231369019,
0.16315025091171265,
0.16273675858974457,
0.16272512078285217,
0.16073182225227356,
0.16031783819198608,
0.15999159216880798,
0.15929576754570007,
0.15919920802116394,
0.1556902825832367,
0.15432097017765045,
0.15424519777297974,
0.1540469527244568,
0.1535179615020752,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,037 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 60 | null | null | 132 | 8,099 | 0.149879 | O=C(NCCC1CCCCO1)c1ccncc1Cl | 0.180421 | [
"O=C(NCCC1CCCCO1)c1ccncc1Cl",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O=C(OCc1ccc(Cl)cc1)N1CCCNCC1",
"O=C(NCCOC1CCCC1)c1ccncc1Cl",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCCN1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"O=C(NCCC1CCCCO1)c1cnccc1Cl",
"O=C(NCC1C... | [
0.18042059242725372,
0.18020489811897278,
0.1791187822818756,
0.1779574602842331,
0.17589803040027618,
0.17484356462955475,
0.1741822063922882,
0.17333436012268066,
0.1722758710384369,
0.17141038179397583,
0.1713259220123291,
0.17082348465919495,
0.17070600390434265,
0.17022393643856049,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,038 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 30 | null | null | 300 | 8,099 | 0.125579 | O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1 | 0.174761 | [
"O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(NCCCNC1CC1)c1cc(O)ccc1Cl",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(NCCCOCC1CC1)c1ccncc1Cl",
"CC1(C)CCC(C(O)c2ccc(Cl)cc2)N1N=O",
"O=C(NCCCOCC1CC1)c1cnccc1Cl",
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O... | [
0.1747606098651886,
0.16641712188720703,
0.16155868768692017,
0.16112752258777618,
0.16012725234031677,
0.15902499854564667,
0.15798497200012207,
0.15670520067214966,
0.15604302287101746,
0.15567025542259216,
0.15551424026489258,
0.1554684340953827,
0.1553504765033722,
0.15481498837471008,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,039 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 573 | 8,099 | 0.099746 | O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1 | 0.145598 | [
"O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1",
"CC1(C)CCC(C(O)c2ccc(Cl)cc2)N1N=O",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"NC(=O)C(NC1CCCC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1NC1CCCCCC1",
"O=C(O)N1CCC(NCc2ccc(Cl)cc2)CC1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"O=C(NCCCNC1CC1)c1cc(O)ccc1Cl",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c... | [
0.14559797942638397,
0.14065484702587128,
0.14064213633537292,
0.1378415822982788,
0.13739237189292908,
0.13575127720832825,
0.13541758060455322,
0.13527828454971313,
0.13465264439582825,
0.13447028398513794,
0.13414061069488525,
0.13347381353378296,
0.13335905969142914,
0.1330106854438781... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,040 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 60 | null | null | 132 | 8,099 | 0.149707 | O=C(NCCC1CCCCO1)c1ccncc1Cl | 0.180284 | [
"O=C(NCCC1CCCCO1)c1ccncc1Cl",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O=C(OCc1ccc(Cl)cc1)N1CCCNCC1",
"O=C(NCCOC1CCCC1)c1ccncc1Cl",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCCN1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"O=C(NCCC1CCCCO1)c1cnccc1Cl",
"O=C(NCC1C... | [
0.18028363585472107,
0.18009403347969055,
0.17901912331581116,
0.1778266727924347,
0.17576569318771362,
0.17471618950366974,
0.1740678995847702,
0.17324233055114746,
0.17213816940784454,
0.17130157351493835,
0.17121976613998413,
0.17069946229457855,
0.17058515548706055,
0.17010532319545746... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,041 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 30 | null | null | 303 | 8,099 | 0.125542 | O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1 | 0.174772 | [
"O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"O=C(NCC(O)c1ccc(Cl)cc1)C1CCNC1",
"O=C(NCCCNC1CC1)c1cc(O)ccc1Cl",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c1",
"O=C(NCCCOCC1CC1)c1ccncc1Cl",
"CC1(C)CCC(C(O)c2ccc(Cl)cc2)N1N=O",
"O=C(NCCCOCC1CC1)c1cnccc1Cl",
"O=C(O)c1ccc(Cl)nc1NCCC1CCCC1",
"O... | [
0.17477160692214966,
0.16640493273735046,
0.1615787297487259,
0.16119599342346191,
0.16007733345031738,
0.15908536314964294,
0.1580272912979126,
0.1567750871181488,
0.15605315566062927,
0.15578165650367737,
0.15557202696800232,
0.1554853320121765,
0.15538819134235382,
0.15486043691635132,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,042 | test | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 269.10513 | 20 | null | null | 582 | 8,099 | 0.099568 | O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1 | 0.145506 | [
"O=C(NCCCNC1CC1)c1ccc(O)c(Cl)c1",
"CC1(C)CCC(C(O)c2ccc(Cl)cc2)N1N=O",
"O=C(NCCN1CCCC1)c1ccc(O)c(Cl)c1",
"NC(=O)C(NC1CCCC1)c1ccc(O)c(Cl)c1",
"O=C(O)c1ccc(Cl)nc1NC1CCCCCC1",
"O=C(O)N1CCC(NCc2ccc(Cl)cc2)CC1",
"O=C(O)c1ccc(Cl)nc1N1CCCCCCC1",
"O=C(NCCCNC1CC1)c1cc(O)ccc1Cl",
"O=C(NC1CCCNCC1)c1ccc(O)c(Cl)c... | [
0.14550578594207764,
0.14059260487556458,
0.14049413800239563,
0.1378042995929718,
0.1374076008796692,
0.1357567012310028,
0.13536712527275085,
0.13527074456214905,
0.1344698667526245,
0.13425952196121216,
0.13413025438785553,
0.1337052583694458,
0.13333353400230408,
0.13295483589172363,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,043 | test | Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2 | [M+H]+ | null | null | 281.11636 | 20 | null | null | 11 | 2,495 | 0.186174 | CC(C1=NC2=C(N1C3CC3(C)C)N=CN=C2OC)Cl | 0.211117 | [
"CC(C1=NC2=C(N1C3CC3(C)C)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1C3(CCC3)C)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1CC3CCC3)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1C3CCCC3)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1CC3(CC3)C)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1CCC3CC3)N=CN=C2OC)Cl",
"CC1=NN(C(=C1CC(C2=CN=CN2C3CC3)O)Cl)C",
"CC(C)(C)C1=C2C(=NN=C1Cl)N=C... | [
0.21111735701560974,
0.2109374850988388,
0.2015935778617859,
0.20108582079410553,
0.1993633657693863,
0.1976083219051361,
0.1932232677936554,
0.19221338629722595,
0.19023948907852173,
0.18776680529117584,
0.1861741989850998,
0.18539093434810638,
0.18513482809066772,
0.18429556488990784,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,044 | test | Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2 | [M+H]+ | null | null | 281.11636 | 20 | null | null | 18 | 2,495 | 0.176719 | CC(C1=NC2=C(N1C3CC3(C)C)N=CN=C2OC)Cl | 0.207371 | [
"CC(C1=NC2=C(N1C3CC3(C)C)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1C3(CCC3)C)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1C3CCCC3)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1CC3CCC3)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1CC3(CC3)C)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1CCC3CC3)N=CN=C2OC)Cl",
"CC1=NN(C(=C1CC(C2=CN=CN2C3CC3)O)Cl)C",
"CC(C)N1C(=C(C=N1)Cl)C(C2=CN... | [
0.2073713093996048,
0.2058117836713791,
0.19570787250995636,
0.19484318792819977,
0.19323678314685822,
0.19075314700603485,
0.18721255660057068,
0.18519063293933868,
0.18458662927150726,
0.18320338428020477,
0.1822437345981598,
0.18218904733657837,
0.1793985217809677,
0.17903907597064972,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,045 | test | Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2 | [M+H]+ | null | null | 281.11636 | 60 | null | null | 2 | 2,495 | 0.183363 | CC(C1=NC2=C(N1C3(CCC3)C)N=CN=C2OC)Cl | 0.185196 | [
"CC(C1=NC2=C(N1C3(CCC3)C)N=CN=C2OC)Cl",
"Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2",
"CC(C1=NC2=C(N1C3CC3(C)C)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1CC3CCC3)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1C3CCCC3)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1CC3(CC3)C)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1CCC3CC3)N=CN=C2OC)Cl",
"CC(C)(C)C1=C2C(=NN=C1Cl)N=CC3... | [
0.1851956695318222,
0.1833629459142685,
0.17817439138889313,
0.17593036592006683,
0.17498724162578583,
0.17408651113510132,
0.17039258778095245,
0.16791638731956482,
0.16531246900558472,
0.16445080935955048,
0.16403062641620636,
0.163847416639328,
0.1609548032283783,
0.16060079634189606,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,046 | test | Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2 | [M+H]+ | null | null | 281.11636 | 20 | null | null | 2,193 | 2,495 | 0.049344 | CC1=NOC(=C1)CNC2=C(C(=NC(=N2)C(C)C)Cl)C | 0.116232 | [
"CC1=NOC(=C1)CNC2=C(C(=NC(=N2)C(C)C)Cl)C",
"CCOC(C)(C)C1=NC(=CC(=N1)Cl)C2=CN(N=C2)C",
"CC1=C(OC(=N1)CNC2=CC(=NC(=N2)C(C)C)Cl)C",
"CC1=CC(=NC(=N1)N2C(=C(C(=N2)C(C)C)CO)Cl)C",
"CC1=CC(=NC(=N1)C)N2C(=C(C(=N2)C(C)C)CO)Cl",
"CCOC1=NC(=NC(=N1)NC2C3C2C4CCC3C4)Cl",
"CC1=NOC(=C1)CNC2=CC(=NC(=N2)C(C)(C)C)Cl",
"... | [
0.11623162031173706,
0.11550610512495041,
0.1149677112698555,
0.1132936030626297,
0.1122569590806961,
0.11221899837255478,
0.11207692325115204,
0.11199887096881866,
0.11166892945766449,
0.11154025048017502,
0.10977824032306671,
0.10970199108123779,
0.1090121641755104,
0.10880205780267715,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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