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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
503,547 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 4,235 | 5,352 | 0.052597 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.136835 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"NNC(=O)c1ccccc1-c1ccco1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"CC(=O)c1cccc(-c2cnc(N)o2)c1",
"NC(=O)c1cc2ccccc2c(N... | [
0.13683462142944336,
0.13132229447364807,
0.1305396854877472,
0.1303112655878067,
0.13010066747665405,
0.12961170077323914,
0.12873491644859314,
0.12804687023162842,
0.1279691755771637,
0.1278086006641388,
0.1270352602005005,
0.12688389420509338,
0.12631532549858093,
0.1260766237974167,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,548 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 1,989 | 5,353 | 0.080509 | NC(=O)Nc1ccc2c(O)cccc2c1 | 0.129613 | [
"NC(=O)Nc1ccc2c(O)cccc2c1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"C=C(NC=O)c1cc(O)cc2cc[nH]c12",
"C=C(NC=O)c1cc(O)c2cc[nH]c2c1",
"O=C(O)CCc1cnc2ccncc2c1",
"C=C(NC=O)c1ccc(O)c2cc[nH]c12",
"C=C(NC=O)c1c(O)[nH]c2ccccc12",
"NNC(=O)c1cc2ccccc2cc1O",
"C=C(NC=O)c1cc2cccc(O)c2[nH]1",
"NC(=O)Nc1ccc2ccccc2c1O",
... | [
0.12961280345916748,
0.12942683696746826,
0.1290809065103531,
0.12661243975162506,
0.12643253803253174,
0.1261698603630066,
0.12579050660133362,
0.12549273669719696,
0.1254691481590271,
0.12448334693908691,
0.1241578459739685,
0.12386706471443176,
0.12386485189199448,
0.12361230701208115,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,549 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 2,348 | 5,353 | 0.071927 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.125533 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"C=C(NC=O)c1cc(O)cc2cc[nH]c12",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"C=C(NC=O)c1cc2cccc(O)c2[nH]1",
"C=C(NC=O)c1ccc(O)c2cc[nH]c12",
"C=C(NC=O)c1c(O)[nH]c2ccccc12",
"C=C(NC=O)c1cc2c(O)cccc2[nH]1",
"C=C(NC=O)c1cc(O)c2cc[... | [
0.12553313374519348,
0.12026155740022659,
0.12024927884340286,
0.11949816346168518,
0.11912529170513153,
0.11786160618066788,
0.11696437001228333,
0.11648450791835785,
0.11590602993965149,
0.11578790098428726,
0.11496276408433914,
0.11462299525737762,
0.11412221938371658,
0.113902486860752... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,550 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 1,487 | 5,353 | 0.070075 | NNC(=O)c1ccccc1-c1ccco1 | 0.127515 | [
"NNC(=O)c1ccccc1-c1ccco1",
"NNC(=O)c1ccc2cccc(O)c2c1",
"N#Cc1ccc(CNCc2ccco2)o1",
"N#CCCCOc1ccc2ncoc2c1",
"Cc1c(C(N)=O)noc1-c1ccccc1",
"N#Cc1ccc(CNCc2ccoc2)o1",
"C=CCOc1onnc1-c1ccccc1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"O=C(NCc1ccoc1)c1ccncc1",
... | [
0.1275145411491394,
0.12372887134552002,
0.12286394089460373,
0.12257692217826843,
0.12161009013652802,
0.1215587630867958,
0.12077734619379044,
0.1200297623872757,
0.11938195675611496,
0.11819413304328918,
0.1177988052368164,
0.11756724864244461,
0.11728519946336746,
0.11720998585224152,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,551 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M-H]- | null | null | 201.06695 | 30 | null | null | 3,256 | 5,353 | 0.045388 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.103302 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"CC=C(C(=O)O)c1nc2ccccc2[nH]1",
"CC(C=O)C(=O)c1nc2ccccc2[nH... | [
0.10330212116241455,
0.10242907702922821,
0.10176463425159454,
0.10153256356716156,
0.10075317323207855,
0.10009695589542389,
0.09924022108316422,
0.09911306202411652,
0.0988142341375351,
0.09833605587482452,
0.0982968807220459,
0.09817229956388474,
0.09687814116477966,
0.0968225747346878,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,552 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,310 | 5,353 | 0.039664 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.105466 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=C1CCN(c2nc3ccccc3o2)C1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"O=C(O)C1(c2ccc3[nH]ncc... | [
0.10546596348285675,
0.10407347977161407,
0.10243042558431625,
0.10166566073894501,
0.10143168270587921,
0.1002931222319603,
0.09971845149993896,
0.09963826835155487,
0.09914848208427429,
0.09905948489904404,
0.09864980727434158,
0.09864155948162079,
0.09849654138088226,
0.0974492579698562... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,553 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,617 | 5,352 | 0.071631 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.144421 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"NNC(=O)c1ccccc1-c1ccco1",
"COc1cc2ccccc2c(C(N)=O)n1",
"Cc1ccc2cc(C(N)=O)c(=N)oc2c1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"Cc1ccccc1-c1nocc1C(N)=O",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
... | [
0.14442120492458344,
0.13831928372383118,
0.13804584741592407,
0.13723424077033997,
0.13698655366897583,
0.1362844705581665,
0.13616906106472015,
0.13612771034240723,
0.1352362036705017,
0.1351398527622223,
0.1343245804309845,
0.13419130444526672,
0.13390912115573883,
0.13373035192489624,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,554 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 4,231 | 5,352 | 0.046126 | CN(C)c1c(-c2cccnc2)c(=O)c1=O | 0.12989 | [
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"COc1cc2ccccc2c(C(N)=O)n1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"CC(=O)c1cccc(-c2cnc(N)o... | [
0.12989003956317902,
0.12967047095298767,
0.12579602003097534,
0.12526817619800568,
0.12475627660751343,
0.12440869212150574,
0.12433096766471863,
0.12333081662654877,
0.12320049852132797,
0.12307022511959076,
0.12304575741291046,
0.12218762934207916,
0.12153097987174988,
0.121418908238410... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,555 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 4,513 | 5,352 | 0.008203 | CN(C)c1c(-c2cccnc2)c(=O)c1=O | 0.097967 | [
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"Cc1ccc(-c2ocnc2C(N)=O)cc1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"Cc1ccccc1-c1cc(C(N)=O)on1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"Cc1ccc2ccc(C(N)=O)c(O)c2n1",
"CC(=O)c1cccc(-c2cnc(N)... | [
0.09796719998121262,
0.09653358161449432,
0.0961420089006424,
0.09606818109750748,
0.09497079253196716,
0.09414342790842056,
0.09380209445953369,
0.09339547902345657,
0.09259768575429916,
0.09244996309280396,
0.09198936820030212,
0.091642364859581,
0.0915934145450592,
0.09143390506505966,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,556 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 30 | null | null | 4,407 | 5,352 | 0.019214 | CN(C)c1c(-c2cccnc2)c(=O)c1=O | 0.11105 | [
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"Cc1ccc2ccc(C(N)=O)c(O)c2n1",
"COc1cc2ccccc2c(C(N)=O)n1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"CC(=O)c1cccc(-c2cnc(N)o... | [
0.11105013638734818,
0.1078956127166748,
0.10579007118940353,
0.10567236691713333,
0.10508568584918976,
0.10368629544973373,
0.10358428955078125,
0.10310867428779602,
0.10288305580615997,
0.10280725359916687,
0.10257034748792648,
0.10136611759662628,
0.1013588085770607,
0.10094338655471802... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,557 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 4,313 | 5,352 | 0.047699 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.131981 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"NNC(=O)c1ccccc1-c1ccco1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"CC(=O)c1cccc(-c2cnc(N)o2)c1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"NC(=O)c1cc2ccccc2c(N... | [
0.131980761885643,
0.12745903432369232,
0.1262418031692505,
0.1259280890226364,
0.12539929151535034,
0.12511032819747925,
0.12423840165138245,
0.12396010756492615,
0.12371526658535004,
0.12369996309280396,
0.12316550314426422,
0.12268882989883423,
0.12248335778713226,
0.12186722457408905,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,558 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 4,536 | 5,352 | 0.006571 | CN(C)c1c(-c2cccnc2)c(=O)c1=O | 0.097909 | [
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"Cc1ccc(-c2ocnc2C(N)=O)cc1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"Cc1ccccc1-c1cc(C(N)=O)on1",
"Cc1ccc2ccc(C(N)=O)c(O)c2n1",
"CC(=O)c1cccc(-c2cnc(N)... | [
0.09790931642055511,
0.09613148868083954,
0.09607011079788208,
0.0955297201871872,
0.09467426687479019,
0.09395226091146469,
0.09304653108119965,
0.09296946972608566,
0.09243468940258026,
0.09196334332227707,
0.09165143966674805,
0.0913349911570549,
0.09099748730659485,
0.09075400233268738... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,559 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 30 | null | null | 4,424 | 5,352 | 0.017568 | CN(C)c1c(-c2cccnc2)c(=O)c1=O | 0.110754 | [
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"Cc1ccc2ccc(C(N)=O)c(O)c2n1",
"COc1cc2ccccc2c(C(N)=O)n1",
"Cc1cc(O)c2nc(C(N)=O)ccc2c1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"CC(=O)c1nc(C)c2cccc(O)c... | [
0.11075393855571747,
0.10771356523036957,
0.10524657368659973,
0.10512769967317581,
0.10472945868968964,
0.10331931710243225,
0.10298965871334076,
0.10235927999019623,
0.10232608765363693,
0.10219205915927887,
0.10213197767734528,
0.10108006000518799,
0.10084200650453568,
0.100388288497924... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,560 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 4,367 | 5,352 | 0.04594 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.132408 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"NNC(=O)c1ccccc1-c1ccco1",
"CC(=O)c1cccc(-c2cnc(N)o2)c1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"CC(=O)c1nc(C)c2cc(O)cc... | [
0.13240814208984375,
0.12858644127845764,
0.12731729447841644,
0.12691357731819153,
0.12629567086696625,
0.12537571787834167,
0.1251564472913742,
0.1248466968536377,
0.12467604875564575,
0.12405901402235031,
0.12371449172496796,
0.1233167052268982,
0.12277232110500336,
0.12270483374595642,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,561 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,387 | 5,353 | 0.061755 | Cc1cc2ncc(C(=O)O)nc2cc1C | 0.128425 | [
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"CC(C(=O)O)c1ncc2ccccc2n1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)c1nc2ccccc2n(C)c1=O",
"CC(C(=O)O)c1cnc2ccccc2n1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"Cc1cc2c(N)nccc2cc1C(=O)O",
"CC(C(=O)O)c1cc2ccccc2nn1",
"CC(=O)c1nc2c(C)cccc2c(=O)[nH]1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1cc2... | [
0.12842512130737305,
0.12799298763275146,
0.1275150179862976,
0.1264697015285492,
0.1261485069990158,
0.12571966648101807,
0.1253792941570282,
0.1240960955619812,
0.12395230680704117,
0.12321581691503525,
0.1231156662106514,
0.12297812849283218,
0.12282469868659973,
0.12241320312023163,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,562 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 2,608 | 5,353 | 0.04867 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.109069 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"CC(C(=O)O)c1cnc2ccccc2n1",
"C=Cc1nc2c(C(=O)OC)cccc2[nH]1",
"C=Cc1nc2ccc(C(=O)OC)cc2[nH]1",
... | [
0.10906888544559479,
0.1077573150396347,
0.10507072508335114,
0.10422484576702118,
0.10229731351137161,
0.10156511515378952,
0.10074574500322342,
0.10064399987459183,
0.10042326152324677,
0.09969401359558105,
0.09916211664676666,
0.09883059561252594,
0.09878997504711151,
0.0986873507499694... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,563 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 4,165 | 5,353 | 0.072955 | NC(C(=O)O)c1cc2ccccc2cn1 | 0.140845 | [
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"CC(=O)c1nc2ccccc2n(C)c1=O",
"CC(C(=O)O)c1ncc2ccccc2n1",
"CC(C(=O)O)c1cnc2ccccc2n1",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"CCc1nc2ccccc2nc1C(=O)O",
"CNc1cc(C(=O)O)c2ccccc2n1",
"Cc1ccc(C(=... | [
0.14084479212760925,
0.14001759886741638,
0.13997671008110046,
0.13977956771850586,
0.1389930099248886,
0.13864976167678833,
0.13818685710430145,
0.13779379427433014,
0.13775505125522614,
0.13693057000637054,
0.13688918948173523,
0.13674932718276978,
0.13660842180252075,
0.1356862336397171... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,564 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M-H]- | null | null | 201.06695 | 30 | null | null | 2,718 | 5,353 | 0.044044 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.10452 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"C=Cc1nc2c(C(=O)OC)cccc2[nH]1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"C=Cc1nc2ccc(C(=O)OC)cc2[nH]1",
"CC(=O)c1nc2ccccc2n(C)c1=O",
... | [
0.1045202687382698,
0.10307769477367401,
0.10111917555332184,
0.10096589475870132,
0.09767881035804749,
0.09759818017482758,
0.09746727347373962,
0.0971512496471405,
0.09680456668138504,
0.09609978646039963,
0.09600452333688736,
0.09582656621932983,
0.095181405544281,
0.0948885977268219,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,565 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 2,581 | 5,353 | 0.045785 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.105197 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"C=Cc1nc2c(C(=O)OC)cccc2[nH]1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]c2cc3c(cc2[nH]c1=O)CCC3... | [
0.1051965206861496,
0.10363972932100296,
0.1015673354268074,
0.10138783603906631,
0.09781787544488907,
0.09775017201900482,
0.09755194187164307,
0.09724591672420502,
0.09720979630947113,
0.09703648090362549,
0.0966687947511673,
0.09645500034093857,
0.09615803509950638,
0.09610021859407425,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,566 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 2,360 | 5,353 | 0.082605 | NC(C(=O)O)c1cc2ccccc2cn1 | 0.13318 | [
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"Cc1ccc2cnc(=O)n(C)c(=O)c2c1",
"CC(=O)c1nc2ccccc2n(C)c1=O",
"CC(C(=O)O)c1ncc2ccccc2n1",
"NC(C(=O)O)c1ccc2ccncc2c1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"CC(C=O)C... | [
0.13318036496639252,
0.13235551118850708,
0.1310426890850067,
0.130609393119812,
0.12920477986335754,
0.12873461842536926,
0.12866368889808655,
0.12820208072662354,
0.12795968353748322,
0.1279430091381073,
0.1271439790725708,
0.12714120745658875,
0.12711560726165771,
0.12710098922252655,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,567 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 1,108 | 5,353 | 0.087973 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.134123 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"Cc1nc2ccccc2c(C(=O)O)c1N",
"Cc1[nH]c2ccccc2c1C(=O)C(N)=O",
"NC(=O)C(O)c1ccc2ncccc2c1",
"C=C(NC=O)c1cc(O)cc2cc[nH]c12",
"C=C(NC=O)c1cc2cccc(O)c2[nH]1",
"C=C(NC=O)c1cc2c(O)cccc2[nH]1"... | [
0.13412311673164368,
0.12758216261863708,
0.12436114251613617,
0.12380848824977875,
0.12086208909749985,
0.1204247772693634,
0.12036660313606262,
0.11951695382595062,
0.11947261542081833,
0.11834819614887238,
0.11822917312383652,
0.11761531233787537,
0.11757534742355347,
0.1174368858337402... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,568 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 1,183 | 5,353 | 0.109609 | O=C(O)CCc1ncc2ccccc2n1 | 0.14623 | [
"O=C(O)CCc1ncc2ccccc2n1",
"C=C(NC=O)c1cc2c(O)cccc2[nH]1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"O=C(O)NCc1ccc2ccccc2n1",
"O=C(O)CCc1ccc2cnccc2n1",
"O=C(O)CCc1cnc2ccncc2c1",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
"O=C(O)CCc1ccc2cccnc2n1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"C=C(NC=O)c1ccc2[nH]c(O)cc2c1",
"O=C(O)NCc1ccc... | [
0.14623013138771057,
0.1462198793888092,
0.1451435387134552,
0.14504827558994293,
0.14493197202682495,
0.14431561529636383,
0.14415614306926727,
0.1440279185771942,
0.14374063909053802,
0.14371323585510254,
0.14356660842895508,
0.14253053069114685,
0.14224810898303986,
0.14152273535728455,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,569 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 450 | 5,353 | 0.074824 | NNC(=O)c1ccccc1-c1ccco1 | 0.110859 | [
"NNC(=O)c1ccccc1-c1ccco1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1ccccc1-c1nocc1C(N)=O",
"COc1cc2ccccc2c(C(N)=O)n1",
"Cc1ccccc1-c1cc(C(N)=O)on1",
"NNC(=O)c1ccc2cccc(O)c2c1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"Cc1ccc(-c2ocnc2C(N)=O)cc1",
"Cc1cc(-c2... | [
0.11085893958806992,
0.10911518335342407,
0.10844805836677551,
0.10841239988803864,
0.10837871581315994,
0.10778200626373291,
0.10751542448997498,
0.1071082204580307,
0.10673022270202637,
0.1065814346075058,
0.10591918975114822,
0.10586989670991898,
0.10559779405593872,
0.10537003725767136... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,570 | test | O=C(O)c1n[nH]c(Cc2ccccc2)c1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 2,225 | 5,353 | 0.074764 | NC(C(=O)O)c1cc2ccccc2cn1 | 0.123633 | [
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"NC(C(=O)O)c1ccc2ccncc2c1",
"NC(C(=O)O)c1ccc2cnccc2c1",
"CC(=O)c1nc2ccccc2n(C)c1=O",
"O=C(O)C... | [
0.12363318353891373,
0.12197365611791611,
0.12192437052726746,
0.12122052907943726,
0.12013409286737442,
0.1197785884141922,
0.11929406225681305,
0.11857964098453522,
0.11780290305614471,
0.11760026216506958,
0.11665244400501251,
0.11663654446601868,
0.11662943661212921,
0.1165472567081451... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,571 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 1,438 | 5,352 | 0.067727 | NC(=O)C1=Cc2cc(C(N)=O)ccc2C1 | 0.125203 | [
"NC(=O)C1=Cc2cc(C(N)=O)ccc2C1",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"NC(=O)c1cc2ccccc2c(N)c1O",
"COc1cc2ncccc2cc1C(N)=O",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"COc1cc2ccncc2cc1C(N)=O",
"Cc1ccc2cc(C(N)=O)c(=N)oc2c1",
"COc1cc2cccnc2cc1C(N)=O",
"CN(C)... | [
0.1252031922340393,
0.12058284878730774,
0.1201755553483963,
0.11986412853002548,
0.11955796182155609,
0.11848272383213043,
0.11783955991268158,
0.1168508231639862,
0.11671999096870422,
0.11668848991394043,
0.11537548154592514,
0.11527401953935623,
0.11447704583406448,
0.11439061164855957,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,572 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,033 | 5,352 | 0.088041 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.144778 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"NC(=O)C(O)c1ccc2ncccc2c1",
"CC(... | [
0.144778311252594,
0.14290103316307068,
0.14206978678703308,
0.14188061654567719,
0.14142562448978424,
0.14108014106750488,
0.14033564925193787,
0.14024223387241364,
0.14014077186584473,
0.13971449434757233,
0.1396941840648651,
0.1391136646270752,
0.138801708817482,
0.13857868313789368,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,573 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 2,006 | 5,352 | 0.08786 | Oc1occc1C=NCc1ccccn1 | 0.159549 | [
"Oc1occc1C=NCc1ccccn1",
"Cc1ncc(C#N)cc1C(=O)OC1CC1",
"N#CC(=O)Nc1ccc2c(c1)CCCO2",
"Oc1occc1C=NCc1cccnc1",
"N#CC(NCc1ccco1)c1ccco1",
"N#Cc1ccccc1N1CCCOC1=O",
"COC(=O)C1CN1c1ccccc1C#N",
"N#Cc1ccc(CNCc2ccco2)o1",
"N#CCC(=O)Nc1ccc2c(c1)CCO2",
"N#CCCCOc1ccc2ncoc2c1",
"O=C(CO)Nc1ccc2cnccc2c1",
"C=CC... | [
0.1595490276813507,
0.15771740674972534,
0.1561562418937683,
0.15494543313980103,
0.15378695726394653,
0.15167073905467987,
0.15105298161506653,
0.15080192685127258,
0.1507970690727234,
0.1501685082912445,
0.15003535151481628,
0.14926236867904663,
0.14837273955345154,
0.14737801253795624,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,574 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 3,589 | 5,352 | 0.07522 | NC(=O)CC(=O)c1cc2ccccc2[nH]1 | 0.135241 | [
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"NC(=O)C(O)c1ccc2ncccc2c1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"CC(=O)Nn1ccc2ccccc2c1=O",
... | [
0.13524135947227478,
0.13387681543827057,
0.13316860795021057,
0.1331573873758316,
0.1325196623802185,
0.1324826329946518,
0.1315818428993225,
0.1315118670463562,
0.1312439888715744,
0.1312284767627716,
0.13048155605793,
0.12997698783874512,
0.12979134917259216,
0.12969137728214264,
0.12... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,575 | test | O=C(O)Cn1ccc(-c2ccccc2)n1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,452 | 5,352 | 0.081128 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.146095 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)c1nc2ccccc2n(C)c1=O",
"NC(=O)C(O)c1ccc2ncccc2c1",
... | [
0.1460946798324585,
0.1416751593351364,
0.14087608456611633,
0.14083963632583618,
0.14056037366390228,
0.1400352418422699,
0.139921635389328,
0.13951575756072998,
0.13929659128189087,
0.13844186067581177,
0.13808083534240723,
0.13773804903030396,
0.1375938355922699,
0.13724955916404724,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,576 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M-H]- | null | null | 201.06695 | 20 | null | null | 1,123 | 5,352 | 0.060832 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.105847 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"O=C1CCN(c2nc3ccccc3o2)C1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"CC(C(=O)O)c1ncc2ccccc2n1",
... | [
0.10584725439548492,
0.10463856160640717,
0.10187364369630814,
0.10156188905239105,
0.1014866903424263,
0.10070933401584625,
0.10036344826221466,
0.0996861606836319,
0.09963689744472504,
0.09925873577594757,
0.09917227923870087,
0.09910084307193756,
0.09895322471857071,
0.09833957999944687... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,577 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M-H]- | null | null | 201.06695 | 20 | null | null | 1,313 | 5,352 | 0.057452 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.104557 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"O=C1CCN(c2nc3ccccc3o2)C1",
"NC(C(=O)O)c1ccc2cccnc2... | [
0.10455694794654846,
0.10323657095432281,
0.10124970972537994,
0.100649394094944,
0.10061201453208923,
0.10029754042625427,
0.09882818162441254,
0.09873824566602707,
0.09859755635261536,
0.09765850752592087,
0.09752552956342697,
0.09745809435844421,
0.09720917046070099,
0.09695226699113846... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,578 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M-H]- | null | null | 201.06695 | 60 | null | null | 3,463 | 5,352 | -0.05835 | CNOC(=O)c1ccc2ncccc2c1 | 0.025572 | [
"CNOC(=O)c1ccc2ncccc2c1",
"N#CCCCOc1ccc2ocnc2c1",
"Nc1cccc2cnc(CC(=O)O)cc12",
"CCOC(=O)c1cccc2cnncc12",
"N#CCCCOc1ccc2ncoc2c1",
"NNC(=O)c1ccc2ccccc2c1O",
"CCOC(=O)c1ccnc2ncccc12",
"NNC(=O)c1cccc2cc(O)ccc12",
"CCOC(=O)c1cccc2nccnc12",
"NNc1cccc2cc3c(cc12)OCO3",
"[C-]#[N+]c1ccc2c(c1)N(CC)C(=O)CO2"... | [
0.02557223290205002,
0.02068542316555977,
0.02012905664741993,
0.01520354300737381,
0.012829517014324665,
0.010365871712565422,
0.009442661888897419,
0.00914696604013443,
0.008076416328549385,
0.007559483405202627,
0.006711883470416069,
0.006680472753942013,
0.006202171556651592,
0.0043341... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,579 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M-H]- | null | null | 201.06695 | 30 | null | null | 1,514 | 5,352 | 0.053238 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.102247 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=C1CCN(c2nc3ccccc3o2)C1",
"O=c1[nH]c2cc3c(cc2[nH]c1=O)CCC3",
"O=c1[nH]nc(C2Cc3cc... | [
0.10224717110395432,
0.10077325254678726,
0.1004415899515152,
0.09893566370010376,
0.09779787063598633,
0.09756752848625183,
0.09740078449249268,
0.09722492098808289,
0.09720050543546677,
0.09663455188274384,
0.09555567055940628,
0.09492521733045578,
0.09466904401779175,
0.0945020839571952... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,580 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M-H]- | null | null | 201.06695 | 20 | null | null | 1,293 | 5,352 | 0.058271 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.104814 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=C1CCN(c2nc3ccccc3o2)C1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"NC(C(=O)O)c1ccc2cccnc2... | [
0.10481368750333786,
0.10355082154273987,
0.10167902708053589,
0.10098940134048462,
0.10098354518413544,
0.10061095654964447,
0.09925034642219543,
0.09920939803123474,
0.09912994503974915,
0.09806704521179199,
0.09801368415355682,
0.09773418307304382,
0.0976916030049324,
0.0973080992698669... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,581 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M-H]- | null | null | 201.06695 | 60 | null | null | 3,463 | 5,352 | -0.05835 | CNOC(=O)c1ccc2ncccc2c1 | 0.025572 | [
"CNOC(=O)c1ccc2ncccc2c1",
"N#CCCCOc1ccc2ocnc2c1",
"Nc1cccc2cnc(CC(=O)O)cc12",
"CCOC(=O)c1cccc2cnncc12",
"N#CCCCOc1ccc2ncoc2c1",
"NNC(=O)c1ccc2ccccc2c1O",
"CCOC(=O)c1ccnc2ncccc12",
"NNC(=O)c1cccc2cc(O)ccc12",
"CCOC(=O)c1cccc2nccnc12",
"NNc1cccc2cc3c(cc12)OCO3",
"[C-]#[N+]c1ccc2c(c1)N(CC)C(=O)CO2"... | [
0.02557223290205002,
0.02068542316555977,
0.02012905664741993,
0.01520354300737381,
0.012829517014324665,
0.010365871712565422,
0.009442661888897419,
0.00914696604013443,
0.008076416328549385,
0.007559483405202627,
0.006711883470416069,
0.006680472753942013,
0.006202171556651592,
0.0043341... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,582 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M-H]- | null | null | 201.06695 | 30 | null | null | 1,492 | 5,352 | 0.053935 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.102399 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"O=C1CCN(c2nc3ccccc3o2)C1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]c2cc3c(cc2[nH]c1=O)CCC3",
"O=c1[nH]nc(C2Cc3cc... | [
0.10239947587251663,
0.10096684098243713,
0.1006600558757782,
0.09912873804569244,
0.09836246073246002,
0.09803268313407898,
0.09795709699392319,
0.09789310395717621,
0.09739633649587631,
0.09713153541088104,
0.09601696580648422,
0.09523306787014008,
0.09497907757759094,
0.0948703661561012... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,583 | test | Cc1nnc2ccc(C(=O)O)cc2c1C | [M-H]- | null | null | 201.06695 | 20 | null | null | 1,294 | 5,352 | 0.058233 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.104795 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=C1CCN(c2nc3ccccc3o2)C1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"NC(C(=O)O)c1ccc2cccnc2... | [
0.10479459166526794,
0.10353052616119385,
0.10166843980550766,
0.10098858177661896,
0.1009555533528328,
0.10058911144733429,
0.09924729913473129,
0.09919702261686325,
0.09912090003490448,
0.09804385900497437,
0.09798890352249146,
0.09771065413951874,
0.09767861664295197,
0.0972901582717895... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,584 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,693 | 5,353 | 0.026981 | C=C(C)c1ccc2[nH]nc(C(=O)O)c2c1 | 0.094589 | [
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2c1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"O=c1c2c(nc3c(O)cccn13)CCC2",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"CC(=O)c1nc2cc(C)ccc2c(=O)[nH]1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"CC(=O)c1nc(C)c2cc(O... | [
0.0945889949798584,
0.09358157962560654,
0.09053561091423035,
0.08989568799734116,
0.08970814943313599,
0.08942172676324844,
0.08919916301965714,
0.0885809063911438,
0.08788549900054932,
0.0874796062707901,
0.08721908926963806,
0.08715783059597015,
0.08684226870536804,
0.08675187826156616,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,585 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,422 | 5,353 | 0.013256 | Cc1cc2cccnc2c(N)c1C(=O)O | 0.078408 | [
"Cc1cc2cccnc2c(N)c1C(=O)O",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2c1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"Cn1c(O)cc2ccc3cc(N)oc3c21",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"C1=Cc2ccc3ncccc3c2ON1.O",
... | [
0.07840767502784729,
0.07833278924226761,
0.07716359198093414,
0.0768296867609024,
0.07435381412506104,
0.07434570044279099,
0.07282373309135437,
0.07238435745239258,
0.07015208899974823,
0.0698719322681427,
0.06939926743507385,
0.06902912259101868,
0.06892804056406021,
0.06834617257118225... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,586 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 2,255 | 5,353 | -0.016966 | C=CCOc1onnc1-c1ccccc1 | 0.05785 | [
"C=CCOc1onnc1-c1ccccc1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"Cc1ncc(-c2cccc(C(N)=O)c2)o1",
"Cc1ccc(-c2ocnc2C(N)=O)cc1",
"Cc1coc(-c2cccc(C(N)=O)c2)n1",
"NC(=O)C1=Cc2cc(C(N)=O)ccc2C1",
"N#CCCCOc1ccc2ncoc2c1",
"O=c1cc(CO)c(-c2ccncc2)c[nH]1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"O=CC... | [
0.057849593460559845,
0.05701398849487305,
0.055517129600048065,
0.052484363317489624,
0.05170693248510361,
0.05115891993045807,
0.04895426705479622,
0.04850055277347565,
0.046335555613040924,
0.045678168535232544,
0.045413121581077576,
0.04483386129140854,
0.044586505740880966,
0.04412814... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,587 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 3,559 | 5,353 | 0.028637 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.093748 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"O=c1c2c(nc3c(O)cccn13)CCC2",
"NC(C(=O)O)c1cnc2ccccc2c1",
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2c1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"CC=C(C(=O)O)c1nc2cc... | [
0.09374846518039703,
0.09177964925765991,
0.09033320099115372,
0.08912211656570435,
0.08828462660312653,
0.088155597448349,
0.08795256912708282,
0.0876418799161911,
0.08546280115842819,
0.08540378510951996,
0.08535657078027725,
0.08532541990280151,
0.08517275750637054,
0.08482316136360168,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,588 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,215 | 5,353 | 0.005341 | NC(=O)c1cc2ccccc2c(N)c1O | 0.069282 | [
"NC(=O)c1cc2ccccc2c(N)c1O",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2c1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"C=C(NC=O)c1cc(O)cc2cc[nH]c12",
"Cn1c(O)cc2ccc3cc(N)oc3c21",
"CC(=O)c1nc(C)c2cccc(O)c2... | [
0.06928157806396484,
0.06831079721450806,
0.06820540875196457,
0.06804796308279037,
0.06501476466655731,
0.06416982412338257,
0.06323730945587158,
0.06189217418432236,
0.06171473115682602,
0.059882715344429016,
0.05952560901641846,
0.05926283448934555,
0.058474455028772354,
0.0583800747990... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,589 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 2,246 | 5,353 | -0.017714 | C=CCOc1onnc1-c1ccccc1 | 0.057296 | [
"C=CCOc1onnc1-c1ccccc1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"Cc1ncc(-c2cccc(C(N)=O)c2)o1",
"Cc1ccc(-c2ocnc2C(N)=O)cc1",
"Cc1coc(-c2cccc(C(N)=O)c2)n1",
"NC(=O)C1=Cc2cc(C(N)=O)ccc2C1",
"O=c1cc(CO)c(-c2ccncc2)c[nH]1",
"N#CCCCOc1ccc2ncoc2c1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"O=CCOc1ncccc1-n1cccc1",
"Cc1cccc(... | [
0.057295672595500946,
0.05680534243583679,
0.05559621378779411,
0.052027687430381775,
0.05185208469629288,
0.051080018281936646,
0.04816848039627075,
0.047616004943847656,
0.04598214849829674,
0.04508846625685692,
0.044975608587265015,
0.04435839504003525,
0.04414105415344238,
0.0435849279... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,590 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 3,548 | 5,353 | 0.028587 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.093665 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"O=c1c2c(nc3c(O)cccn13)CCC2",
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2c1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"CC=C(C(=O)O)c1nc2cc... | [
0.09366500377655029,
0.0917237251996994,
0.09038269519805908,
0.08873280137777328,
0.088608019053936,
0.08824197947978973,
0.08748211711645126,
0.0874181017279625,
0.08541110157966614,
0.08536291122436523,
0.08516763150691986,
0.08512111008167267,
0.0850905179977417,
0.08492802828550339,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,591 | test | Cc1c(C(=O)O)[nH]nc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,177 | 5,353 | 0.008245 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.069806 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"NC(=O)c1cc2ccccc2c(N)c1O",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"C=C(NC=O)c1cc(O)cc2cc[nH]c12",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2c1",
"C=C(NC=O)c1ccc(O)c2cc[nH]... | [
0.06980618089437485,
0.06964921951293945,
0.069545216858387,
0.06828047335147858,
0.06508941948413849,
0.06469933688640594,
0.06437420845031738,
0.06394828855991364,
0.06379987299442291,
0.06266927719116211,
0.061356429010629654,
0.06131605803966522,
0.060799919068813324,
0.059976678341627... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,592 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 4,799 | 5,353 | 0.085582 | O=C(O)CCc1ccc2cccnc2n1 | 0.173078 | [
"O=C(O)CCc1ccc2cccnc2n1",
"O=C(O)CCc1ccc2cnccc2n1",
"C=CC(=O)NCc1nc2ccccc2o1",
"O=C(Cc1ccc(O)cc1)n1ccnc1",
"O=C(O)NCc1ccc2ccccc2n1",
"O=C(O)NCc1ccc2ncccc2c1",
"O=C(C(O)c1ccccc1)n1ccnc1",
"O=C(Cc1ccc(O)cc1)n1cccn1",
"O=C(c1ccccc1)C(O)n1cccn1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"Oc1occc1C=NCc1ccccn1",... | [
0.17307785153388977,
0.17272548377513885,
0.1717142015695572,
0.17129522562026978,
0.1710367500782013,
0.17094941437244415,
0.16940784454345703,
0.16930566728115082,
0.1683654636144638,
0.16816353797912598,
0.1679023802280426,
0.16733767092227936,
0.16684019565582275,
0.1668304204940796,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,593 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 4,883 | 5,353 | 0.076788 | C=CC(=O)NCc1nc2ccccc2o1 | 0.173788 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"O=C(O)CCc1ccc2cccnc2n1",
"O=C(Cc1ccc(O)cc1)n1cccn1",
"Oc1occc1C=NCc1ccccn1",
"O=C(O)NCc1ccc2ccccc2n1",
"O=C(Cc1ccc(O)cc1)n1ccnc1",
"O=C(O)NCc1ccc2ncccc2c1",
"O=C(O)CCc1ccc2cnccc2n1",
"O=C(NCc1ccco1)c1ccccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"O=CCNC(=O)c1cc2ccccc2[nH]1",
... | [
0.17378796637058258,
0.168721541762352,
0.1683211624622345,
0.16828703880310059,
0.16781561076641083,
0.1677456647157669,
0.16732269525527954,
0.16709710657596588,
0.16687485575675964,
0.1668604612350464,
0.166678324341774,
0.16620904207229614,
0.16596055030822754,
0.16575275361537933,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,594 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 3,843 | 5,353 | -0.061745 | CNOC(=O)c1ccc2ncccc2c1 | 0.025572 | [
"CNOC(=O)c1ccc2ncccc2c1",
"N#CCCCOc1ccc2ocnc2c1",
"Nc1cccc2cnc(CC(=O)O)cc12",
"CCOC(=O)c1cccc2cnncc12",
"N#CCCCOc1ccc2ncoc2c1",
"NNC(=O)c1ccc2ccccc2c1O",
"CCOC(=O)c1ccnc2ncccc12",
"NNC(=O)c1cccc2cc(O)ccc12",
"CCOC(=O)c1cccc2nccnc12",
"NNc1cccc2cc3c(cc12)OCO3",
"[C-]#[N+]c1ccc2c(c1)N(CC)C(=O)CO2"... | [
0.02557223290205002,
0.02068542316555977,
0.02012905664741993,
0.01520354300737381,
0.012829517014324665,
0.010365871712565422,
0.009442661888897419,
0.00914696604013443,
0.008076416328549385,
0.007559483405202627,
0.006711883470416069,
0.006680472753942013,
0.006202171556651592,
0.0043341... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,595 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 4,743 | 5,353 | 0.079303 | C=CC(=O)NCc1nc2ccccc2o1 | 0.176366 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"O=C(O)CCc1ccc2cccnc2n1",
"O=C(c1ccccc1)C(O)n1cccn1",
"O=C(Cc1ccc(O)cc1)n1cccn1",
"O=C(O)NCc1ccc2ncccc2c1",
"O=C(Cc1ccc(O)cc1)n1ccnc1",
"O=CCNC(=O)c1cc2ccccc2[nH]1",
"O=C(O)NCc1ccc2ccccc2n1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"O=C(O)CCc1ccc2cnccc2n1",
"COc1cccc(C(=O)n2cc... | [
0.17636576294898987,
0.1691857874393463,
0.1689203828573227,
0.16828224062919617,
0.16804084181785583,
0.16797073185443878,
0.16785745322704315,
0.16777276992797852,
0.16753976047039032,
0.16739866137504578,
0.1671239137649536,
0.1666189432144165,
0.1664825677871704,
0.1664319783449173,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,596 | test | Cc1nn(-c2ccccc2C(=O)O)cc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 4,993 | 5,353 | 0.071593 | C=CC(=O)NCc1nc2ccccc2o1 | 0.177282 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"O=C(NCc1ccco1)c1ccccn1",
"Oc1occc1C=NCc1ccccn1",
"O=C(NCc1ccccn1)c1ccco1",
"O=CCNC(=O)c1cc2ccccc2[nH]1",
"O=C(Cc1ccc(O)cc1)n1cccn1",
"O=C(O)NCc1ccc2ccccc2n1",
"O=C(Cc1ccc[nH]1)C(=O)c1ccc[nH]1",
"COc1ccccc1C(=O)n1cccn1",
"O=C(O)CCc1ccc2cccnc2n1",
"O=C(O)NCc1ccc2ncccc2c... | [
0.17728173732757568,
0.17607590556144714,
0.17503412067890167,
0.1741180717945099,
0.17353227734565735,
0.17256604135036469,
0.17223471403121948,
0.17185035347938538,
0.17153435945510864,
0.17133554816246033,
0.17132917046546936,
0.17079925537109375,
0.16939418017864227,
0.1692037731409073... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,597 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 5,098 | 5,353 | 0.068644 | C=CC(=O)NCc1nc2ccccc2o1 | 0.174564 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1cccc(C(=O)n2cccn2)c1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1cccc(C(=O)n2ccnc2)c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1ccccc1C(=O)n1cccn1",
"O=C(c1ccccc1)C(O)n1cccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"O=C(Cc1ccc(O)cc1)n1cccn1",
"C=C(C(=O)OC)c1... | [
0.17456357181072235,
0.17106054723262787,
0.17064112424850464,
0.1706119030714035,
0.17055989801883698,
0.17019212245941162,
0.1694858968257904,
0.16928580403327942,
0.168278768658638,
0.16787710785865784,
0.16712822020053864,
0.1670554280281067,
0.16653335094451904,
0.16635707020759583,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,598 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 5,154 | 5,353 | 0.058126 | C=CC(=O)OCc1nc2ccccc2[nH]1 | 0.161404 | [
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1cccc(C(=O)n2cccn2)c1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1cccc(C(=O)n2ccnc2)c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"NC(=Cc1cc2ccccc2[nH]1)C(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"O=C(c1ccccc... | [
0.16140428185462952,
0.1607377976179123,
0.16065053641796112,
0.16048288345336914,
0.15963676571846008,
0.15869726240634918,
0.15865260362625122,
0.1585933119058609,
0.1576898694038391,
0.15735992789268494,
0.15664924681186676,
0.15625441074371338,
0.1559179425239563,
0.15580257773399353,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,599 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 5,264 | 5,353 | 0.057378 | COc1ccccc1C(=O)n1cccn1 | 0.180991 | [
"COc1ccccc1C(=O)n1cccn1",
"COc1cccc(C(=O)n2cccn2)c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"O=C(Cc1ccc(O)cc1)n1cccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"O=C(NCc1ccco1)c1ccccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"O=C(Cc1ccc(O)cc1)n1ccnc1",
"O=C(NCc1ccccn1)c1ccco1",
"O=C(c1ccccc1)C(O)n1cccn1",
"COc1ccccc1C(=O)n1ccnc1... | [
0.1809912621974945,
0.17899221181869507,
0.1788060963153839,
0.17802675068378448,
0.17715388536453247,
0.17613640427589417,
0.17501340806484222,
0.17388801276683807,
0.17366471886634827,
0.1730530560016632,
0.1730024814605713,
0.17284095287322998,
0.17213264107704163,
0.17192575335502625,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,600 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M-H]- | null | null | 201.06695 | 30 | null | null | 5,140 | 5,353 | 0.053066 | C=CC(=O)OCc1nc2ccccc2[nH]1 | 0.155601 | [
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=CC(=O)NCc1nc2ccccc2o1",
"NC(=Cc1cc2ccccc2[nH]1)C(=O)O",
"CNc1cc2ccccc2nc1C(=O)O",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1cccc(C(=O)n2cccn2)c1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"O=C(c1ccccc1)C(O)n1cccn1",
"N... | [
0.15560106933116913,
0.15436990559101105,
0.1536751687526703,
0.15355640649795532,
0.15347909927368164,
0.15280327200889587,
0.15276049077510834,
0.15207156538963318,
0.15153059363365173,
0.15035054087638855,
0.15006816387176514,
0.14994372427463531,
0.1492040455341339,
0.1489328145980835,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,601 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 4,511 | 5,353 | 0.045279 | NC(C(=O)O)c1cc2ccccc2cn1 | 0.126417 | [
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"NC(C(=O)O)c1ccc2ccccc2n1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"NC... | [
0.12641717493534088,
0.1250353455543518,
0.12479516118764877,
0.12445433437824249,
0.12262792885303497,
0.12114178389310837,
0.12045411765575409,
0.12030201405286789,
0.12023080140352249,
0.11940301209688187,
0.11859552562236786,
0.11842072755098343,
0.11807563900947571,
0.1178336888551712... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,602 | test | Cn1cc(-c2cc(C(=O)O)ccc2)cn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,151 | 5,353 | 0.11507 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.167848 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"C1=NC2=C(C1)C1=C(N=CC1)C21OCCO1",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"COc1cccc2c1Oc1nc[nH]c1C2",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"O=C1CN2C(=O)CC2=C2C=CC=CC2N1",
"CC1Cc2nc3ccccc3c(=O)n2O1",
... | [
0.16784805059432983,
0.1629333794116974,
0.16244959831237793,
0.15943515300750732,
0.15837886929512024,
0.15735282003879547,
0.15718092024326324,
0.15668891370296478,
0.1561453640460968,
0.15597492456436157,
0.15596814453601837,
0.15551485121250153,
0.1546575129032135,
0.1536414921283722,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,603 | test | Cn1cc(-c2cc(C(=O)O)ccc2)cn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 953 | 5,353 | 0.113304 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.162444 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"O=C1CN2C(=O)CC2=C2C=CC=CC2N1",
"C1=CC2OC3(Cc4cn[nH]c4C3)OC2=C1",
"C1=NC2=C(C1)C1=C(N=CC1)C21OCCO1",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"c1ccc(C2CNc3cocc3O2)nc1",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"C1=C(c2ccc3ccnn3c2)OCC... | [
0.16244404017925262,
0.1616927683353424,
0.1606222689151764,
0.1583527773618698,
0.15818661451339722,
0.15766197443008423,
0.1543930172920227,
0.15404531359672546,
0.15375079214572906,
0.15342441201210022,
0.15316687524318695,
0.15299129486083984,
0.15288293361663818,
0.15242058038711548,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,604 | test | Cn1cc(-c2cc(C(=O)O)ccc2)cn1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,077 | 5,353 | 0.108137 | CNc1cc2ccccc2nc1C(=O)O | 0.180366 | [
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"C=CC(=O)NCc... | [
0.18036606907844543,
0.17794080078601837,
0.17781293392181396,
0.1769806146621704,
0.1765357255935669,
0.17532843351364136,
0.17522487044334412,
0.17486168444156647,
0.1743706464767456,
0.17416201531887054,
0.17405235767364502,
0.17365139722824097,
0.17350253462791443,
0.17332565784454346,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,605 | test | Cn1cc(-c2cc(C(=O)O)ccc2)cn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,500 | 5,353 | 0.064513 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.139601 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"c1ccc(C2CNc3cocc3O2)nc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"COc1cc(OC)c2cnc3ccc1n32",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"CC(=O)On1cnc(-c2ccccc2)c1",
"NNC(=O)c1occc1-c1ccccc1",
"C=CC(=N... | [
0.1396009624004364,
0.1375851333141327,
0.1342545449733734,
0.1340111792087555,
0.13228124380111694,
0.13153009116649628,
0.1286156177520752,
0.1284482479095459,
0.128442645072937,
0.12789908051490784,
0.12763160467147827,
0.12688297033309937,
0.12639136612415314,
0.1263803094625473,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,606 | test | Cn1cc(-c2cc(C(=O)O)ccc2)cn1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,844 | 5,353 | 0.092167 | CNc1cc2ccccc2nc1C(=O)O | 0.15806 | [
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CC(=... | [
0.15805977582931519,
0.15510976314544678,
0.15431588888168335,
0.1541612595319748,
0.15296325087547302,
0.15121223032474518,
0.1512075811624527,
0.1508108228445053,
0.1507389396429062,
0.14971429109573364,
0.14933866262435913,
0.1488591432571411,
0.14814670383930206,
0.14776797592639923,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,607 | test | Cn1cc(-c2cc(C(=O)O)ccc2)cn1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,328 | 5,353 | 0.10226 | CNc1cc2ccccc2nc1C(=O)O | 0.178368 | [
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1ccccc1C(=O)n... | [
0.17836764454841614,
0.17628544569015503,
0.17539110779762268,
0.1752541959285736,
0.17469632625579834,
0.17455315589904785,
0.17389506101608276,
0.17377085983753204,
0.17362406849861145,
0.17285951972007751,
0.1725245714187622,
0.1723659187555313,
0.17233258485794067,
0.1719416379928589,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,608 | test | Cn1cc(-c2cc(C(=O)O)ccc2)cn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,651 | 5,353 | 0.062082 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.138634 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"c1ccc(C2CNc3cocc3O2)nc1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NNC(=O)c1occc1-c1ccccc1",
"Nc1cccc(... | [
0.13863448798656464,
0.13448557257652283,
0.1342613697052002,
0.13295483589172363,
0.13273943960666656,
0.1314469575881958,
0.12969526648521423,
0.12893973290920258,
0.12872102856636047,
0.1283951848745346,
0.12705498933792114,
0.12678876519203186,
0.12669426202774048,
0.12649637460708618,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,609 | test | Cn1cc(-c2cc(C(=O)O)ccc2)cn1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,034 | 5,353 | 0.088454 | CNc1cc2ccccc2nc1C(=O)O | 0.15679 | [
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COC(... | [
0.1567896157503128,
0.1538480520248413,
0.15358254313468933,
0.1516830325126648,
0.15097582340240479,
0.15046417713165283,
0.15040063858032227,
0.1497827172279358,
0.1490226686000824,
0.14883951842784882,
0.14880570769309998,
0.14848825335502625,
0.14738647639751434,
0.14713598787784576,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,610 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,852 | 5,353 | 0.084304 | Cc1nc2ncccc2cc1CC(=O)O | 0.156469 | [
"Cc1nc2ncccc2cc1CC(=O)O",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"Cc1cc2c(N)nccc2cc1C(=O)O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"Cc1cc2cccc(N)c2nc1C(=O)O",
"Cc1ccc2[nH]cc(C(N)=O)c(=O)c2c1",
"CC(=O)... | [
0.15646900236606598,
0.15403148531913757,
0.1521945297718048,
0.15194804966449738,
0.15154682099819183,
0.15138286352157593,
0.1513238400220871,
0.1509900987148285,
0.15097875893115997,
0.1501176953315735,
0.1500575840473175,
0.14971879124641418,
0.1491868644952774,
0.1490212380886078,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,611 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,565 | 5,353 | 0.09356 | O=C1CN2C(=O)CC2=C2C=CC=CC2N1 | 0.158808 | [
"O=C1CN2C(=O)CC2=C2C=CC=CC2N1",
"C1=CC2OC3(Cc4cn[nH]c4C3)OC2=C1",
"COc1ccc2c(c1)OCn1ccnc1-2",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"c1ncc2ccc(OCC3CO3)cc2n1",
"CC(=O)Nn1c2cccccc-2cc1=O",
"c1ccc(C2CNc3cocc3O2)nc1",
"COc1ccc2ncc(C=O)c(C)c2n1",
"CN1Cc2cc3nc(C=O)oc3cc2C1",
"COCC12c3n[nH]c(=O)cc3C3C4C1C342",
... | [
0.15880849957466125,
0.1556636393070221,
0.15357747673988342,
0.15162520110607147,
0.15004441142082214,
0.1492968201637268,
0.1492939293384552,
0.14923450350761414,
0.1491406261920929,
0.14905469119548798,
0.1484479010105133,
0.14806616306304932,
0.1476249396800995,
0.14707815647125244,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,612 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 4,114 | 5,353 | 0.063805 | Cc1nc2ncccc2cc1CC(=O)O | 0.142666 | [
"Cc1nc2ncccc2cc1CC(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=C(CC(=O)O)c1ccc2nc[nH]c2c1",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1nc2ccccn2c1C=CC(=O)O",
"C=CCOC(=O... | [
0.1426660120487213,
0.14142543077468872,
0.13899895548820496,
0.13698425889015198,
0.1368347406387329,
0.1365755945444107,
0.1365414559841156,
0.13572852313518524,
0.1357133835554123,
0.13567732274532318,
0.13565495610237122,
0.13532251119613647,
0.1351994425058365,
0.13409388065338135,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,613 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 727 | 5,353 | 0.091387 | NC(=O)Nc1ccc2ccccc2c1O | 0.147455 | [
"NC(=O)Nc1ccc2ccccc2c1O",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(O)CCc1ccc2nccnc2c1",
"NNC(=O)c1occc1-c1ccccc1",
"Nc1cc2ccccc2cc1NC(=O)O",
"Nc1ccccc1NC(=O)c1ccoc1... | [
0.1474549025297165,
0.14438098669052124,
0.14283813536167145,
0.1393582820892334,
0.1390845775604248,
0.13855913281440735,
0.1359931379556656,
0.1340436339378357,
0.13222116231918335,
0.1308891922235489,
0.13017837703227997,
0.12886255979537964,
0.12861958146095276,
0.1283562183380127,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,614 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,708 | 5,353 | 0.079198 | CC(=O)Nn1ccc2ccccc2c1=O | 0.131432 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)Nn1c2cccccc-2cc1=O",
"COc1ccc2nccc(C3CO3)c2n1",
"NC(=O)C(O)c1ccc2ncccc2c1",
"NC(C(=O)O)c1ccc2cnccc2c1",
"OCc1cn2c(n1)COc1ccccc1-2",
"Cc1nc2cnccc2c(C(=O)O)c1C",
"NC(C(=O)O)c1c... | [
0.13143190741539001,
0.1296958029270172,
0.12755087018013,
0.12598156929016113,
0.1248941570520401,
0.12468607723712921,
0.12434214353561401,
0.12428154051303864,
0.12413398921489716,
0.12368988990783691,
0.12362497299909592,
0.12344419211149216,
0.12304474413394928,
0.12266647815704346,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,615 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 4,206 | 5,353 | 0.065857 | Cc1nc2ncccc2cc1CC(=O)O | 0.143015 | [
"Cc1nc2ncccc2cc1CC(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)NCc1nc2ccccc2o1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"Cc1ccc2cnc(=O)n(C)c(=O)c2c1",
"C=C(CC(=... | [
0.14301526546478271,
0.1421392261981964,
0.14209651947021484,
0.1413886696100235,
0.14079156517982483,
0.14071738719940186,
0.13977062702178955,
0.1393193006515503,
0.13921794295310974,
0.13874021172523499,
0.13841567933559418,
0.13769735395908356,
0.13754063844680786,
0.13749630749225616,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,616 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,820 | 5,353 | -0.044015 | CNOC(=O)c1ccc2ncccc2c1 | 0.025572 | [
"CNOC(=O)c1ccc2ncccc2c1",
"N#CCCCOc1ccc2ocnc2c1",
"Nc1cccc2cnc(CC(=O)O)cc12",
"CCOC(=O)c1cccc2cnncc12",
"N#CCCCOc1ccc2ncoc2c1",
"NNC(=O)c1ccc2ccccc2c1O",
"CCOC(=O)c1ccnc2ncccc12",
"NNC(=O)c1cccc2cc(O)ccc12",
"CCOC(=O)c1cccc2nccnc12",
"NNc1cccc2cc3c(cc12)OCO3",
"[C-]#[N+]c1ccc2c(c1)N(CC)C(=O)CO2"... | [
0.02557223290205002,
0.02068542316555977,
0.02012905664741993,
0.01520354300737381,
0.012829517014324665,
0.010365871712565422,
0.009442661888897419,
0.00914696604013443,
0.008076416328549385,
0.007559483405202627,
0.006711883470416069,
0.006680472753942013,
0.006202171556651592,
0.0043341... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,617 | test | O=C(O)c1cn2cc(C3CC3)nc2cc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,990 | 5,353 | 0.073005 | CC(=O)Nn1ccc2ccccc2c1=O | 0.127519 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"C=CC(=N)c1ccc2oc(=O)n(C)c2c1",
"NC(C(=O)O)c1ccc2cnccc2c1",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"NC(C(=O)O)c1ccc2ccncc2c1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(=O)C(O)c1ccc2ncccc2c1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"C=C(C(=O)O... | [
0.127519428730011,
0.12454795837402344,
0.12163884192705154,
0.12160369753837585,
0.12132643163204193,
0.12111656367778778,
0.12096250057220459,
0.1207394078373909,
0.12054936587810516,
0.11976443976163864,
0.11974449455738068,
0.11940289288759232,
0.11907057464122772,
0.11901803314685822,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,618 | test | O=C(O)c1cc2c(cc1)nc1CCCn12 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,807 | 5,353 | 0.004247 | c1ncc2ccc(OCC3CO3)cc2n1 | 0.139225 | [
"c1ncc2ccc(OCC3CO3)cc2n1",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"CN1Cc2cc3nc(C=O)oc3cc2C1",
"CC(=O)Nn1c2cccccc-2cc1=O",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"COCC12c3n[nH]c(=O)cc3C3C4C1C342",
"c1ccc2c(c1)OCC(c1ncc[nH]1)O2",
"COc1cccc2c1Oc1nc[nH]c1C2",
"C1=NC2=C(C1)C1=C(N=CC1)C21OCCO1",
"O=C1CN2C(=O)CC2=C2C=CC=CC2N... | [
0.13922473788261414,
0.13921988010406494,
0.13848468661308289,
0.1378416121006012,
0.13757404685020447,
0.13701285421848297,
0.1361112892627716,
0.13566765189170837,
0.13536211848258972,
0.1353454887866974,
0.1352909654378891,
0.13500618934631348,
0.13402457535266876,
0.13365072011947632,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,619 | test | O=C(O)c1cc2c(cc1)nc1CCCn12 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,719 | 5,353 | 0.035 | C1=CC2OC3(Cc4cn[nH]c4C3)OC2=C1 | 0.152126 | [
"C1=CC2OC3(Cc4cn[nH]c4C3)OC2=C1",
"c1ccc(C2CNc3cocc3O2)nc1",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"OCc1cn2c(n1)COc1ccccc1-2",
"CC(=O)c1cc2c(o1)CCc1cn[nH]c1-2",
"O=C1CN2C(=O)CC2=C2C=CC=CC2N1",
"COc1ccc2c(c1)OCn1ccnc1-2",
"CC(=O)Nn1c2cccccc-2cc1=O",
... | [
0.1521264612674713,
0.1517808586359024,
0.15160618722438812,
0.14935439825057983,
0.14910660684108734,
0.14898473024368286,
0.1473570466041565,
0.1471744328737259,
0.14716646075248718,
0.14688453078269958,
0.14686626195907593,
0.14642907679080963,
0.14505591988563538,
0.14429807662963867,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,620 | test | O=C(O)c1cc2c(cc1)nc1CCCn12 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 4,697 | 5,353 | 0.062321 | CC(=O)Nn1ccc2ccccc2c1=O | 0.152216 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"N... | [
0.15221598744392395,
0.1513160616159439,
0.15097758173942566,
0.15042011439800262,
0.1494840383529663,
0.14868447184562683,
0.14607267081737518,
0.14594602584838867,
0.14482611417770386,
0.14411519467830658,
0.14406169950962067,
0.14400090277194977,
0.14360016584396362,
0.14347319304943085... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,621 | test | O=C(O)c1cc2c(cc1)nc1CCCn12 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,637 | 5,353 | 0.069276 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.144622 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(O)CCc1ccc2nccnc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"Nc1ccccc1NC(=O)c1c... | [
0.1446220725774765,
0.14444774389266968,
0.14129675924777985,
0.13889844715595245,
0.13706861436367035,
0.13621793687343597,
0.1336349993944168,
0.13333004713058472,
0.13203959167003632,
0.1303834468126297,
0.12923060357570648,
0.12886345386505127,
0.12820397317409515,
0.12795718014240265,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,622 | test | O=C(O)c1cc2c(cc1)nc1CCCn12 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 4,674 | 5,353 | 0.062293 | CC(=O)Nn1ccc2ccccc2c1=O | 0.150175 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"... | [
0.15017472207546234,
0.149433895945549,
0.14864787459373474,
0.14863550662994385,
0.1476125717163086,
0.14704251289367676,
0.14529436826705933,
0.14357878267765045,
0.14347320795059204,
0.1427673101425171,
0.1427188515663147,
0.14237099885940552,
0.14141163229942322,
0.14138701558113098,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,623 | test | O=C(O)c1cc2c(cc1)nc1CCCn12 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,511 | 5,353 | 0.069156 | NC(=O)Nc1ccc2ccccc2c1O | 0.145628 | [
"NC(=O)Nc1ccc2ccccc2c1O",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NNC(=O)c1occc1-c1ccccc1",
"O=C(O)CCc1ccc2nccnc2c1",
"Nc1ccccc1NC(=O)c1ccoc1",
"Nc1cc2ccccc2cc1NC(=O)O... | [
0.14562836289405823,
0.14460104703903198,
0.14203865826129913,
0.13912087678909302,
0.13785910606384277,
0.13733017444610596,
0.1340833157300949,
0.13296100497245789,
0.1327994018793106,
0.12982147932052612,
0.1291360855102539,
0.12899324297904968,
0.1287386417388916,
0.12799140810966492,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,624 | test | O=C(O)c1cccn1Cc1cnccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,701 | 5,353 | 0.082251 | CC(=O)Nn1ccc2ccccc2c1=O | 0.145013 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1nc2ncccc2cc1CC(=O)O",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COc1ccc... | [
0.14501315355300903,
0.1443379819393158,
0.143597811460495,
0.14188654720783234,
0.1409176141023636,
0.1404738873243332,
0.14028671383857727,
0.13957226276397705,
0.13896125555038452,
0.13786999881267548,
0.137589693069458,
0.13722321391105652,
0.13677889108657837,
0.13643895089626312,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,625 | test | O=C(O)c1cccn1Cc1cnccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,844 | 5,353 | 0.095098 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.150089 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"CN(c1ccccc1)N1C(=O)C=CC1=O",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CN(O)C(=O)c1cc2ccccc2cn1",
"COC(=O)C1=CN=Nc2ccccc2C1",
"CNc1cc2ccccc2nc1C(=O)O",
"CN=CC(C=O)c1nc2ccccc2o1",
"Oc1occc1C=NCc... | [
0.15008927881717682,
0.14660215377807617,
0.14315742254257202,
0.1428470015525818,
0.14247895777225494,
0.13945233821868896,
0.13920418918132782,
0.1390189379453659,
0.1389821171760559,
0.13880985975265503,
0.1386704295873642,
0.13823406398296356,
0.13818493485450745,
0.13813909888267517,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,626 | test | O=C(O)c1cccn1Cc1cnccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,138 | 5,353 | 0.11579 | COc1ccccc1C(=O)n1cccn1 | 0.172482 | [
"COc1ccccc1C(=O)n1cccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"Oc1occc1C=NCc1ccccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CN(c1ccccc1)N1C(=O)C... | [
0.17248232662677765,
0.16956478357315063,
0.16932833194732666,
0.16801035404205322,
0.1663145273923874,
0.16574612259864807,
0.16469526290893555,
0.16458448767662048,
0.16351433098316193,
0.16308152675628662,
0.16100040078163147,
0.16046181321144104,
0.160328209400177,
0.15985599160194397,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,627 | test | O=C(O)c1cccn1Cc1cnccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,912 | 5,353 | 0.088931 | c1ccc(C2CNc3cocc3O2)nc1 | 0.142232 | [
"c1ccc(C2CNc3cocc3O2)nc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"c1cncc(C2CNc3cocc3O2)c1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=C(O)C1Cc2nc3ccccc3n2C1",
"O=C(O)C1(c... | [
0.1422324776649475,
0.13690946996212006,
0.13643836975097656,
0.13586914539337158,
0.13427533209323883,
0.133897602558136,
0.13386979699134827,
0.13229554891586304,
0.13227921724319458,
0.13122591376304626,
0.13032937049865723,
0.12935394048690796,
0.12915827333927155,
0.12912705540657043,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,628 | test | O=C(O)c1cccn1Cc1cnccc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 1,427 | 5,353 | 0.10705 | COc1ccccc1C(=O)n1cccn1 | 0.165218 | [
"COc1ccccc1C(=O)n1cccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"Oc1occc1C=NCc1ccccn1",
"COc1ccccc1C(=O)n1ccnc1",
"CN(c1ccccc1)N1C(=O)C... | [
0.16521820425987244,
0.16371729969978333,
0.1623300313949585,
0.16101063787937164,
0.15916213393211365,
0.15861520171165466,
0.15807580947875977,
0.15709415078163147,
0.15672995150089264,
0.156706765294075,
0.1561185121536255,
0.15609323978424072,
0.15518277883529663,
0.15484872460365295,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,629 | test | O=C(O)c1cccn1Cc1cnccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,133 | 5,353 | 0.115729 | COc1ccccc1C(=O)n1cccn1 | 0.172434 | [
"COc1ccccc1C(=O)n1cccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"Oc1occc1C=NCc1ccccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CN(c1ccccc1)N1C(=O)C... | [
0.17243421077728271,
0.16945376992225647,
0.16920709609985352,
0.16791898012161255,
0.16627967357635498,
0.16567927598953247,
0.16458582878112793,
0.16449227929115295,
0.1634223312139511,
0.16297271847724915,
0.1608578860759735,
0.16031967103481293,
0.16018742322921753,
0.1597500741481781,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,630 | test | O=C(O)c1cccn1Cc1cnccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,935 | 5,353 | 0.088743 | c1ccc(C2CNc3cocc3O2)nc1 | 0.141788 | [
"c1ccc(C2CNc3cocc3O2)nc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"c1cncc(C2CNc3cocc3O2)c1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"O=C(O)C1Cc2nc3ccccc3n2C1",
"O=C(O)C1(c... | [
0.14178837835788727,
0.13630402088165283,
0.1361120492219925,
0.13563618063926697,
0.13454467058181763,
0.133592426776886,
0.13317334651947021,
0.13250169157981873,
0.13224543631076813,
0.1314522624015808,
0.13056321442127228,
0.12931740283966064,
0.1287888139486313,
0.1287255585193634,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,631 | test | O=C(O)c1cccn1Cc1cnccc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 1,413 | 5,353 | 0.107791 | COc1ccccc1C(=O)n1cccn1 | 0.165913 | [
"COc1ccccc1C(=O)n1cccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1ccccc1C(=O)n1ccnc1",
"Oc1occc1C=NCc1ccccn1",
"CNc1cc2ccccc2nc1C(=O... | [
0.16591325402259827,
0.1640785187482834,
0.1629272997379303,
0.16164261102676392,
0.1600342094898224,
0.15923771262168884,
0.15873676538467407,
0.15762226283550262,
0.15742212533950806,
0.15739527344703674,
0.15674278140068054,
0.15640957653522491,
0.15586385130882263,
0.1553434133529663,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,632 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,411 | 5,352 | 0.106289 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.149754 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"CN(c1ccccc1)N1C(=O)C=CC1=O",
"CN=CC(C=O)c1nc2ccccc2o1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1cc2cc[nH]c2cc1CN=C=O",
"CNc1cc2c... | [
0.149754136800766,
0.14926569163799286,
0.14862966537475586,
0.14851680397987366,
0.14524614810943604,
0.1451261043548584,
0.14375948905944824,
0.14337658882141113,
0.14309942722320557,
0.14300458133220673,
0.14272025227546692,
0.14202561974525452,
0.1419636756181717,
0.1419469565153122,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,633 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 421 | 5,352 | 0.112393 | C1=NC(c2ccccc2)N2OCOC2=C1 | 0.148428 | [
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"c1ccc(C2CNc3cocc3O2)nc1",
"c1cncc(C2CNc3cocc3O2)c1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"COc1ccc2c(c1)OCn1ccnc1-2",
"O=C1CN2C(=O)CC2=C2C=CC=CC2N1",
"C... | [
0.14842751622200012,
0.14565438032150269,
0.14472995698451996,
0.14267781376838684,
0.14231975376605988,
0.14201176166534424,
0.14099609851837158,
0.14066004753112793,
0.13936565816402435,
0.13889285922050476,
0.1385371834039688,
0.13822291791439056,
0.13821810483932495,
0.1371167600154876... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,634 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,078 | 5,352 | 0.104667 | Oc1occc1C=NCc1ccccn1 | 0.182905 | [
"Oc1occc1C=NCc1ccccn1",
"COc1ccccc1C(=O)n1cccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"Oc1occc1C=NCc1cccnc1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1ccnc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"Cn1nccc1C(=O)C=Cc1ccco1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CN(O)C(=O)c1cc2ccccc2cn1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1"... | [
0.18290473520755768,
0.17725861072540283,
0.17710277438163757,
0.1761658638715744,
0.17538884282112122,
0.1752924919128418,
0.17528176307678223,
0.17451730370521545,
0.1744331419467926,
0.17417262494564056,
0.17379018664360046,
0.173528790473938,
0.1726152002811432,
0.17207996547222137,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,635 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,647 | 5,352 | 0.070647 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.13009 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"c1ccc(C2CNc3cocc3O2)nc1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"COc1cc(OC)c2cnc3ccc1n32",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"CC(=O)On1cnc(-c2ccccc2)c1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"... | [
0.1300901621580124,
0.12635651230812073,
0.12435159832239151,
0.12309688329696655,
0.12299343943595886,
0.12062853574752808,
0.11818449199199677,
0.11800231784582138,
0.11652247607707977,
0.11641788482666016,
0.11578007787466049,
0.1155095025897026,
0.11368345469236374,
0.11331261694431305... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,636 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,870 | 5,352 | 0.090656 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.158721 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"Oc1occc1C=NCc1ccc... | [
0.15872079133987427,
0.15420910716056824,
0.15356317162513733,
0.15343964099884033,
0.15270811319351196,
0.1526939868927002,
0.15147799253463745,
0.15115419030189514,
0.1503816843032837,
0.15013140439987183,
0.14997625350952148,
0.14933611452579498,
0.14910276234149933,
0.1486242562532425,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,637 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,121 | 5,352 | 0.103598 | Oc1occc1C=NCc1ccccn1 | 0.183047 | [
"Oc1occc1C=NCc1ccccn1",
"COc1ccccc1C(=O)n1cccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"Oc1occc1C=NCc1cccnc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Cn1nccc1C(=O)C=Cc1ccco1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CN(O)C(=O)c1cc2ccccc2cn1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1"... | [
0.18304705619812012,
0.17700792849063873,
0.17667776346206665,
0.17628805339336395,
0.1754896491765976,
0.17500735819339752,
0.17486748099327087,
0.17414891719818115,
0.1739305853843689,
0.17384007573127747,
0.1734776794910431,
0.17318713665008545,
0.17206311225891113,
0.17169944941997528,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,638 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,724 | 5,352 | 0.069372 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.129743 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"c1ccc(C2CNc3cocc3O2)nc1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"COc1cc(OC)c2cnc3ccc1n32",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"CC(=O)On1cnc(-c2ccccc2)c1",
"... | [
0.1297432780265808,
0.12605291604995728,
0.12366119772195816,
0.12313355505466461,
0.12283645570278168,
0.12028790265321732,
0.11796698719263077,
0.11789210885763168,
0.11598162353038788,
0.11587966978549957,
0.11559121310710907,
0.11536175012588501,
0.11329162120819092,
0.1130360141396522... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,639 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,950 | 5,352 | 0.089353 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.158689 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1cccc(C(=O)n2cccn2)c1",
"Oc1occc1C=NCc1ccc... | [
0.15868857502937317,
0.15419206023216248,
0.1535773128271103,
0.15313109755516052,
0.15278027951717377,
0.15276117622852325,
0.15180963277816772,
0.15108944475650787,
0.15041974186897278,
0.1503501832485199,
0.14969277381896973,
0.14922155439853668,
0.1491098701953888,
0.14855074882507324,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,640 | test | CNc1nc2ccccc2c(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,037 | 5,353 | 0.114154 | CN1Cc2cc3nc(C=O)oc3cc2C1 | 0.166448 | [
"CN1Cc2cc3nc(C=O)oc3cc2C1",
"c1ncc2ccc(OCC3CO3)cc2n1",
"COc1cccc2c1Oc1nc[nH]c1C2",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"CC(=O)Nn1c2cccccc-2cc1=O",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"COc1ccc2nccc(C3CO3)c2n1",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"COc1ccc2ncc(C=O)c(C)c2n1",
"O=C1CN2C(=O)CC2... | [
0.16644766926765442,
0.16556449234485626,
0.16378672420978546,
0.16278591752052307,
0.16094918549060822,
0.16044791042804718,
0.16023357212543488,
0.1597875952720642,
0.15978658199310303,
0.15875573456287384,
0.1586809605360031,
0.15791913866996765,
0.15785489976406097,
0.15714915096759796... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,641 | test | CNc1nc2ccccc2c(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 748 | 5,353 | 0.123034 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.166621 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"COc1cccc2c1Oc1nc[nH]c1C2",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"CN1Cc2cc3nc(C=O)oc3cc2C1",
"c1ncc2ccc(OCC3CO3)cc2n1",
"COc1ccc2nccc(C3CO3)c2n1",
"CC(=O)Nn1c2cccccc-2cc1=O",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"COc1ccc2ncc(C=O)c(C)c2n1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"C1=CC2OC3(Cc4cn... | [
0.16662117838859558,
0.16483257710933685,
0.16460666060447693,
0.16431693732738495,
0.16293349862098694,
0.16259166598320007,
0.16219544410705566,
0.16176721453666687,
0.1616712510585785,
0.16053533554077148,
0.1603337526321411,
0.1594228595495224,
0.15933270752429962,
0.15896493196487427,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,642 | test | CNc1nc2ccccc2c(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 942 | 5,353 | 0.127434 | CC(=O)Nc1ccc2ncc(O)cc2c1 | 0.175145 | [
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"CC(=O)Nc1ccc2[nH]ccc(=O)c2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"Cc1nc2ccccc2nc1CC(=O)O",
"CC(=O)Nc1ccc2c(=O)cc[nH]c2c1",
"C... | [
0.17514543235301971,
0.1749606728553772,
0.17380885779857635,
0.17366765439510345,
0.17246820032596588,
0.17227967083454132,
0.16864244639873505,
0.16851669549942017,
0.16844913363456726,
0.16785134375095367,
0.16756106913089752,
0.16736583411693573,
0.16569367051124573,
0.1653930395841598... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,643 | test | CNc1nc2ccccc2c(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 130 | 5,353 | 0.109777 | NC(=O)Nc1ccc2ccccc2c1O | 0.144999 | [
"NC(=O)Nc1ccc2ccccc2c1O",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NNC(=O)c1occc1-c1ccccc1",
"O=C(O)CCc1ccc2nccnc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"Nc1ccccc1NC(=O)c1c... | [
0.14499886333942413,
0.14453376829624176,
0.1416860818862915,
0.13894246518611908,
0.137467160820961,
0.13671551644802094,
0.13374453783035278,
0.13355812430381775,
0.13249213993549347,
0.13018086552619934,
0.12930268049240112,
0.1287616789340973,
0.12862494587898254,
0.12792125344276428,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,644 | test | CNc1nc2ccccc2c(C(=O)O)c1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 380 | 5,353 | 0.107354 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.141405 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1cc2c(N)nccc2cc1C(=O)O",
"COc1ccc2nccc(C3CO3)c2n1",
"CC(=O)c1ccc2nc(C)[nH]c(=O)c2c1",
"CC(=O)c1nc2ccc(C)cc2c(=O)[nH]1",
"Cc1cc2cccnc2c(N)c1C(=O)O",
... | [
0.1414046734571457,
0.136326864361763,
0.1355491578578949,
0.1353345513343811,
0.13519780337810516,
0.13104355335235596,
0.1302027702331543,
0.13006030023097992,
0.12988314032554626,
0.12956443428993225,
0.1295357644557953,
0.1293909102678299,
0.12920048832893372,
0.12917959690093994,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,645 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,226 | 5,353 | 0.080936 | Cc1ccc2nc3n(c(=O)c2c1)OCC3 | 0.14633 | [
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"Cc1nc2ncccc2cc1CC(=O)O",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"CC(C(=O)O)... | [
0.14633001387119293,
0.1409374326467514,
0.14012625813484192,
0.13909587264060974,
0.1373940110206604,
0.1372123509645462,
0.13680289685726166,
0.1362971067428589,
0.13537807762622833,
0.135209321975708,
0.1338929831981659,
0.13375097513198853,
0.1333482563495636,
0.1328679919242859,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,646 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,272 | 5,353 | 0.086264 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.134437 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"CC(=O)Nn1c2cccccc-2cc1=O",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"COc1cccc2c1Oc1nc[nH]c1C2",
"Cc1ccc2... | [
0.13443681597709656,
0.1340409815311432,
0.13303130865097046,
0.13166549801826477,
0.13119938969612122,
0.130906879901886,
0.13028433918952942,
0.12881746888160706,
0.12804828584194183,
0.12664970755577087,
0.1264198124408722,
0.1263802945613861,
0.12599004805088043,
0.12587736546993256,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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