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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
503,247 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 60 | null | null | 958 | 3,915 | 0.000767 | CC1CC(NCc2ccc(S(N)(=O)=O)o2)C1 | 0.094338 | [
"CC1CC(NCc2ccc(S(N)(=O)=O)o2)C1",
"CC1(NCc2ccc(S(N)(=O)=O)o2)CCC1",
"C.O=c1ccn(C2CCC(CS)O2)c(=O)[nH]1",
"NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCC1",
"CC1(CNCc2ccc(S(N)(=O)=O)o2)CC1",
"CCOC1C(N)C2CC1C(C#N)(S(=O)O)C2",
"CN(C)S(=O)(=O)c1cc(CO)n(C2CC2)c1",
"COC1NC(=O)C2N(C(C)=O)C1SC2(C)C",
"CC1(C)SC2CCC(N)C(=O)N... | [
0.09433834254741669,
0.08886782079935074,
0.08819857984781265,
0.08758942037820816,
0.08425566554069519,
0.07945520430803299,
0.07115207612514496,
0.0709240734577179,
0.07092012465000153,
0.06891758739948273,
0.06598903983831406,
0.06596105545759201,
0.06581390649080276,
0.0651657357811927... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,248 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 20 | null | null | 2,158 | 3,915 | 0.054334 | Cc1ccc(S(=O)(=O)N2CCNC(C)C2)o1 | 0.140083 | [
"Cc1ccc(S(=O)(=O)N2CCNC(C)C2)o1",
"Cc1cc(CCCNS(=O)(=O)C2CC2)on1",
"Cc1ccc(CCN(C)S(=O)(=O)N2CC2)o1",
"Cc1ccc(S(=O)(=O)N2CCN(C)CC2)o1",
"CCn1ccnc1C(O)C1CCS(=O)(=O)C1",
"Cc1cc(CS(=O)(=O)NC2CCCC2)no1",
"Cc1cc(CS(=O)(=O)N2CCCCC2)on1",
"CCn1cncc1C(O)C1CCS(=O)(=O)C1",
"CCn1nccc1C(O)C1CCS(=O)(=O)C1",
"CNC... | [
0.14008323848247528,
0.13998036086559296,
0.13487237691879272,
0.1321650743484497,
0.13202248513698578,
0.13023167848587036,
0.13009566068649292,
0.12929975986480713,
0.1290091872215271,
0.1289232075214386,
0.12873081862926483,
0.12856531143188477,
0.12852907180786133,
0.1272711306810379,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,249 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 45 | null | null | 1,295 | 3,915 | 0.04881 | CC1CCN(S(=O)(=O)c2ccc(CN)o2)C1 | 0.139859 | [
"CC1CCN(S(=O)(=O)c2ccc(CN)o2)C1",
"Cc1cc(CS(=O)(=O)NC2CCCC2)no1",
"CC1CCN(S(=O)(=O)c2c[nH]c(CO)c2)C1",
"CC1NCCN(S(=O)(=O)c2ccco2)C1C",
"CC1CCN(S(=O)(=O)c2cc[nH]c2)CC1O",
"NCc1ccc(S(=O)(=O)NC2CCCC2)o1",
"Cc1ccc(S(=O)N2CCOCC2)cn1.O",
"Cc1cc(CS(=O)(=O)N2CCCCC2)on1",
"Cc1cc(CS(=O)(=O)N2CCCCC2)no1",
"C... | [
0.1398593783378601,
0.13497892022132874,
0.1326122283935547,
0.13250818848609924,
0.13200664520263672,
0.13089479506015778,
0.13085684180259705,
0.13028331100940704,
0.12991619110107422,
0.12964364886283875,
0.1289835274219513,
0.1272021383047104,
0.12711718678474426,
0.1268213540315628,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,250 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 20 | null | null | 560 | 3,915 | 0.05938 | CC(C)C1(C(=O)O)CSC2C(N)C(=O)N2C1 | 0.144393 | [
"CC(C)C1(C(=O)O)CSC2C(N)C(=O)N2C1",
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O",
"Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN",
"CC(N)C1C(=O)N2C1SC(C)(C)C2C(=O)O",
"O=C(NC1CC1)C1CN(S(=O)(=O)C2CC2)C1",
"O=S1(=O)CC(O)C(NCCn2cccc2)C1",
"OC1CCC2(CC1)OCC(N1NC=CS1)O2",
"OCC1OC2SC(N3CCC3)=NC2CC1O",
"CC12CCC(NC3OCO3)C(=O)N1CCS2",
... | [
0.14439265429973602,
0.14206163585186005,
0.13910561800003052,
0.1352671980857849,
0.1350403130054474,
0.1306522935628891,
0.1283426433801651,
0.1282370686531067,
0.12764456868171692,
0.12760812044143677,
0.12637478113174438,
0.1263415664434433,
0.12539924681186676,
0.12531499564647675,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,251 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 20 | null | null | 530 | 3,915 | 0.06204 | Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN | 0.130875 | [
"Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN",
"CC(C)C1(C(=O)O)CSC2C(N)C(=O)N2C1",
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O",
"O=C(NC1CC1)C1CN(S(=O)(=O)C2CC2)C1",
"O=S1(=O)CC(O)C(NCCn2cccc2)C1",
"CC(N)C1C(=O)N2C1SC(C)(C)C2C(=O)O",
"OCC1OC2SC(N3CCC3)=NC2CC1O",
"OC1CCC2(CC1)OCC(N1NC=CS1)O2",
"CC12CCC(NC3OCO3)C(=O)N1CCS2",
... | [
0.13087479770183563,
0.1297513246536255,
0.1282462775707245,
0.12465738505125046,
0.12383610010147095,
0.12232501804828644,
0.11885868012905121,
0.11880679428577423,
0.11722305417060852,
0.11639043688774109,
0.11623375862836838,
0.11570066213607788,
0.1155889481306076,
0.11526452004909515,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,252 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 60 | null | null | 3,603 | 3,915 | 0.061996 | CNCC1CCN(S(=O)(=O)c2ccco2)C1 | 0.176229 | [
"CNCC1CCN(S(=O)(=O)c2ccco2)C1",
"CC1CN(C(=O)CN2CCSC2=O)CCO1",
"NCc1ccoc1CN1CCS(=O)(=O)CC1",
"Cc1cc(CSCCCO)oc1C(=O)NN",
"CNC1CCN(S(=O)(=O)c2ccco2)CC1",
"Cc1ncc(C(=O)NCCCOCCO)s1",
"CC(CN)(NS(=O)(=O)c1ccco1)C1CC1",
"Cc1oc(CSCCCO)cc1C(=O)NN",
"NCc1occc1CN1CCS(=O)(=O)CC1",
"COC1CN(c2ncc(CO)s2)CC1OC",
... | [
0.17622917890548706,
0.17593920230865479,
0.17008255422115326,
0.16766174137592316,
0.166944220662117,
0.16511985659599304,
0.16479089856147766,
0.16426347196102142,
0.16391681134700775,
0.16303879022598267,
0.16223585605621338,
0.1612885594367981,
0.16101105511188507,
0.16069188714027405,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,253 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 30 | null | null | 178 | 3,915 | 0.038991 | CC(N)C1C(=O)N2C1SC(C)(C)C2C(=O)O | 0.073818 | [
"CC(N)C1C(=O)N2C1SC(C)(C)C2C(=O)O",
"NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCC1",
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O",
"C.O=c1ccn(C2CCC(CS)O2)c(=O)[nH]1",
"COC1NC(=O)C2N(C(C)=O)C1SC2(C)C",
"CCc1cc(C2CCCN2S(C)(=O)=O)on1",
"COC(=O)c1c(N)sc2c1CCN(C)C2.O",
"Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN",
"CCNC1C(=O)N2C1SC(C)(C)C2C... | [
0.07381847500801086,
0.0732835978269577,
0.06952234357595444,
0.06748273968696594,
0.06740561872720718,
0.0671669989824295,
0.06409010291099548,
0.0636209025979042,
0.06360006332397461,
0.06332185119390488,
0.06250035762786865,
0.06246758624911308,
0.06232113018631935,
0.06175626441836357,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,254 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 20 | null | null | 144 | 3,915 | 0.029498 | C#CCNC(=O)C(C)SCCC(N)C(=O)O | 0.075296 | [
"C#CCNC(=O)C(C)SCCC(N)C(=O)O",
"C#CC(C)NC(=O)NC(CCSC)C(=O)O",
"C#CCNC(=O)CCCSCC(N)C(=O)O",
"C#CCN(C)C(=O)NC(CCSC)C(=O)O",
"C#CCC(NC(=O)NCC(C)SC)C(=O)O",
"COC(=O)C(C)NC(=O)C(N=C=S)C(C)C",
"C#CCNC(=O)CSCCC(N)C(=O)OC",
"CCC(C#N)SCCC(NC(C)=O)C(=O)O",
"C#CCC(NC(=O)C(N)CCSC)C(=O)O",
"C#CCNC(=O)CSC(C)(C)... | [
0.07529591023921967,
0.07324892282485962,
0.07121001183986664,
0.07062697410583496,
0.06901441514492035,
0.06884719431400299,
0.06877733021974564,
0.06781871616840363,
0.06746707856655121,
0.06724841892719269,
0.06601367145776749,
0.06431909650564194,
0.06426800042390823,
0.063470177352428... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,255 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 20 | null | null | 548 | 3,915 | 0.025166 | CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O | 0.107598 | [
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O",
"COC1NC(=O)C2N(C(C)=O)C1SC2(C)C",
"Cn1ccc(C2(O)CCCC2S(C)(=O)=O)n1",
"CC1CC(NCc2ccc(S(N)(=O)=O)o2)C1",
"C.O=c1ccn(C2CCC(CS)O2)c(=O)[nH]1",
"Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN",
"COC(C)(C)c1noc(C2CSCC2O)n1",
"Cn1cc(C2(O)CCCC2S(C)(=O)=O)cn1",
"CC1(NCc2ccc(S(N)(=O)=O)o2)CCC... | [
0.10759768635034561,
0.10739696770906448,
0.10677219927310944,
0.10301293432712555,
0.10097700357437134,
0.09921751171350479,
0.09785182029008865,
0.09567190706729889,
0.09457363933324814,
0.09192167222499847,
0.09184228628873825,
0.09127666801214218,
0.09039076417684555,
0.087331615388393... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,256 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 20 | null | null | 536 | 3,915 | 0.025844 | COC1NC(=O)C2N(C(C)=O)C1SC2(C)C | 0.103965 | [
"COC1NC(=O)C2N(C(C)=O)C1SC2(C)C",
"Cn1ccc(C2(O)CCCC2S(C)(=O)=O)n1",
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O",
"CC1CC(NCc2ccc(S(N)(=O)=O)o2)C1",
"C.O=c1ccn(C2CCC(CS)O2)c(=O)[nH]1",
"COC(C)(C)c1noc(C2CSCC2O)n1",
"Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN",
"Cn1cc(C2(O)CCCC2S(C)(=O)=O)cn1",
"CC1(NCc2ccc(S(N)(=O)=O)o2)CCC... | [
0.10396458953619003,
0.10342632234096527,
0.10149902105331421,
0.09984473139047623,
0.09760990738868713,
0.0970158576965332,
0.09661941975355148,
0.09392617642879486,
0.09188401699066162,
0.09064863622188568,
0.08821792900562286,
0.08737502992153168,
0.08626760542392731,
0.0860232561826706... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,257 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 60 | null | null | 1,863 | 3,915 | 0.014927 | CC1CC(NCc2ccc(S(N)(=O)=O)o2)C1 | 0.085859 | [
"CC1CC(NCc2ccc(S(N)(=O)=O)o2)C1",
"COc1ccc(CN)c(N(C)S(C)(=O)=O)c1",
"CC1(NCc2ccc(S(N)(=O)=O)o2)CCC1",
"CC1(CNCc2ccc(S(N)(=O)=O)o2)CC1",
"COC1NC(=O)C2N(C(C)=O)C1SC2(C)C",
"NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCC1",
"COCc1ccc(N)c(N(C)S(C)(=O)=O)c1",
"CC(C)c1cc(CN)c(O)c(S(N)(=O)=O)c1",
"C.O=c1ccn(C2CCC(CS)O2)c... | [
0.08585867285728455,
0.08519090712070465,
0.08145712316036224,
0.07627208530902863,
0.07617559283971786,
0.07493367046117783,
0.07365317642688751,
0.07320977747440338,
0.07268302142620087,
0.07205405086278915,
0.06812427937984467,
0.06771580874919891,
0.0671602413058281,
0.0669643878936767... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,258 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 30 | null | null | 601 | 3,915 | 0.030886 | COC1NC(=O)C2N(C(C)=O)C1SC2(C)C | 0.097502 | [
"COC1NC(=O)C2N(C(C)=O)C1SC2(C)C",
"CC1CC(NCc2ccc(S(N)(=O)=O)o2)C1",
"NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCC1",
"Cn1ccc(C2(O)CCCC2S(C)(=O)=O)n1",
"C.O=c1ccn(C2CCC(CS)O2)c(=O)[nH]1",
"COC(C)(C)c1noc(C2CSCC2O)n1",
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O",
"Cn1cc(C2(O)CCCC2S(C)(=O)=O)cn1",
"CC1(NCc2ccc(S(N)(=O)=O)o2)C... | [
0.09750238060951233,
0.09392580389976501,
0.09372454881668091,
0.09268562495708466,
0.09212882816791534,
0.09156367182731628,
0.08924449235200882,
0.08769474178552628,
0.08677947521209717,
0.08668576925992966,
0.08245566487312317,
0.08048828691244125,
0.07861006259918213,
0.077390380203723... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,259 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 20 | null | null | 450 | 3,915 | 0.034935 | Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN | 0.130071 | [
"Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN",
"Cn1ccc(C2(O)CCCC2S(C)(=O)=O)n1",
"COC(C)(C)c1noc(C2CSCC2O)n1",
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O",
"CC(N)C1C(=O)N2C1SC(C)(C)C2C(=O)O",
"Cn1cc(C2(O)CCCC2S(C)(=O)=O)cn1",
"C.O=c1ccn(C2CCC(CS)O2)c(=O)[nH]1",
"Cc1nn(C2(C)CCS(=O)(=O)C2)c(C)c1O",
"COC1NC(=O)C2N(C(C)=O)C1SC... | [
0.13007061183452606,
0.12136957794427872,
0.11827190965414047,
0.11559490114450455,
0.11302964389324188,
0.11120128631591797,
0.10896052420139313,
0.1087137758731842,
0.10809251666069031,
0.10808586329221725,
0.10479522496461868,
0.10477098822593689,
0.10321079194545746,
0.1011018082499504... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,260 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 60 | null | null | 1,822 | 3,915 | 0.014257 | CC1CC(NCc2ccc(S(N)(=O)=O)o2)C1 | 0.085807 | [
"CC1CC(NCc2ccc(S(N)(=O)=O)o2)C1",
"COc1ccc(CN)c(N(C)S(C)(=O)=O)c1",
"CC1(NCc2ccc(S(N)(=O)=O)o2)CCC1",
"CC1(CNCc2ccc(S(N)(=O)=O)o2)CC1",
"COC1NC(=O)C2N(C(C)=O)C1SC2(C)C",
"NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCC1",
"CC(C)c1cc(CN)c(O)c(S(N)(=O)=O)c1",
"COCc1ccc(N)c(N(C)S(C)(=O)=O)c1",
"C.O=c1ccn(C2CCC(CS)O2)c... | [
0.08580685406923294,
0.0843363106250763,
0.08128918707370758,
0.07606076449155807,
0.07598201930522919,
0.07447739690542221,
0.07274841517210007,
0.07272426784038544,
0.07261137664318085,
0.07138752937316895,
0.06702730804681778,
0.06673617660999298,
0.06665100157260895,
0.0665849298238754... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,261 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 30 | null | null | 600 | 3,915 | 0.029874 | COC1NC(=O)C2N(C(C)=O)C1SC2(C)C | 0.097118 | [
"COC1NC(=O)C2N(C(C)=O)C1SC2(C)C",
"CC1CC(NCc2ccc(S(N)(=O)=O)o2)C1",
"NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCC1",
"Cn1ccc(C2(O)CCCC2S(C)(=O)=O)n1",
"C.O=c1ccn(C2CCC(CS)O2)c(=O)[nH]1",
"COC(C)(C)c1noc(C2CSCC2O)n1",
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O",
"Cn1cc(C2(O)CCCC2S(C)(=O)=O)cn1",
"CC1(NCc2ccc(S(N)(=O)=O)o2)C... | [
0.09711765497922897,
0.09396933019161224,
0.09293898940086365,
0.09258921444416046,
0.09187401086091995,
0.09117715805768967,
0.08925353735685349,
0.08726367354393005,
0.08673008531332016,
0.08630193769931793,
0.0823708027601242,
0.07983709126710892,
0.0783928632736206,
0.07694938778877258... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,262 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 20 | null | null | 451 | 3,915 | 0.03325 | Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN | 0.12983 | [
"Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN",
"Cn1ccc(C2(O)CCCC2S(C)(=O)=O)n1",
"COC(C)(C)c1noc(C2CSCC2O)n1",
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O",
"CC(N)C1C(=O)N2C1SC(C)(C)C2C(=O)O",
"Cn1cc(C2(O)CCCC2S(C)(=O)=O)cn1",
"Cc1nn(C2(C)CCS(=O)(=O)C2)c(C)c1O",
"C.O=c1ccn(C2CCC(CS)O2)c(=O)[nH]1",
"CC1CC(NCc2ccc(S(N)(=O)=O)... | [
0.12983039021492004,
0.1209748387336731,
0.11765332520008087,
0.1152532696723938,
0.11358222365379333,
0.11033594608306885,
0.10891668498516083,
0.1084795743227005,
0.10804735124111176,
0.10688315331935883,
0.10444609820842743,
0.10422383248806,
0.10277964174747467,
0.10104343295097351,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,263 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 20 | null | null | 299 | 3,915 | 0.111714 | O=C1CCSC(=O)N1CC(O)CNC1CC1 | 0.156144 | [
"O=C1CCSC(=O)N1CC(O)CNC1CC1",
"O=C1CNC(=O)N1CC1(CS)CCOCC1",
"O=C1CSC(=O)N1CC1CCCN1CCO",
"C=C(C)CN(C)C(=O)N1CSCC1C(=O)O",
"N#CCCCNC(=O)C1CCCCS1(=O)=O",
"CC(C#N)N(C)C(=O)C1CCCCS1(=O)=O",
"CC(C#N)S(=O)(=O)NC1CCOC1C1CC1",
"CCC(C#N)(CC)N1C(=O)C(C)(C)S1(=O)=O",
"NCCc1cnc(C2CCCCS2(=O)=O)o1",
"C=C(C)CN(C)... | [
0.15614435076713562,
0.14939743280410767,
0.14788715541362762,
0.14756423234939575,
0.14324748516082764,
0.14202110469341278,
0.1415417343378067,
0.14136242866516113,
0.14107605814933777,
0.14064061641693115,
0.14063645899295807,
0.13937821984291077,
0.139182448387146,
0.13901424407958984,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,264 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 20 | null | null | 329 | 3,915 | 0.114259 | O=C1CCSC(=O)N1CC(O)CNC1CC1 | 0.157568 | [
"O=C1CCSC(=O)N1CC(O)CNC1CC1",
"O=C1CNC(=O)N1CC1(CS)CCOCC1",
"C=C(C)CN(C)C(=O)N1CSCC1C(=O)O",
"N#CCCCNC(=O)C1CCCCS1(=O)=O",
"O=C1CSC(=O)N1CC1CCCN1CCO",
"C=C(C)CN(C)S(=O)(=O)c1ccc(CN)o1",
"CC(C#N)S(=O)(=O)NC1CCOC1C1CC1",
"CC(C(=O)NC1CCS(=O)(=O)C1)=C1CNC1",
"CC(C#N)N(C)C(=O)C1CCCCS1(=O)=O",
"COC(=O)C... | [
0.1575680375099182,
0.15072613954544067,
0.1493341326713562,
0.14778313040733337,
0.1468593180179596,
0.1453896462917328,
0.14504070580005646,
0.14404895901679993,
0.1438356637954712,
0.14298999309539795,
0.14262811839580536,
0.1422213315963745,
0.1418362408876419,
0.1418333649635315,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,265 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 60 | null | null | 3,787 | 3,915 | 0.064966 | COCCCSCc1ccc(C(=O)NN)o1 | 0.179219 | [
"COCCCSCc1ccc(C(=O)NN)o1",
"COCCNCc1nc(CC(=O)OC)cs1",
"Cc1ncc(C(=O)NCCCOCCO)s1",
"CS(=O)(=O)CCNCCOc1cccnc1",
"COCCCSCc1ccoc1C(=O)NN",
"Cc1cc(CSCCCO)oc1C(=O)NN",
"Cc1oc(CSCCCO)cc1C(=O)NN",
"Nc1cccc(S(=O)(=O)CCNCCO)c1",
"CCCNCc1ccc(N)cc1S(=O)(=O)O",
"COCCCOCc1ccc(C(=O)NN)s1",
"NS(=O)(=O)CCCNCc1ccc... | [
0.17921926081180573,
0.176886186003685,
0.17669585347175598,
0.17574691772460938,
0.17541898787021637,
0.17414391040802002,
0.17339643836021423,
0.17333412170410156,
0.17302924394607544,
0.17292822897434235,
0.17280487716197968,
0.1722446084022522,
0.17194807529449463,
0.17173513770103455,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,266 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 20 | null | null | 223 | 3,915 | 0.078159 | CCN(C=C(C#N)C(=O)O)C(C)(O)CSC | 0.127359 | [
"CCN(C=C(C#N)C(=O)O)C(C)(O)CSC",
"C#CC(C)NC(=O)NC(CCSC)C(=O)O",
"C#CCN(C)C(=O)NC(CCSC)C(=O)O",
"C#CCNCC(=O)NC(CCSC)C(=O)O",
"C#CCC(NC)C(=O)N(C)C(SC)C(=O)O",
"C#CCN(CC(=O)O)C(=O)NC(C)CSC",
"C#CCN(CC(=O)O)C(=O)N(C)CCSC",
"C#CCC(NC(=O)C(N)CCSC)C(=O)O",
"C#CCCNC(=O)NC(CCSC)C(=O)O",
"C#CCC(NC(=O)N(C)CC... | [
0.12735939025878906,
0.12685805559158325,
0.12531736493110657,
0.12476502358913422,
0.12137782573699951,
0.12060291320085526,
0.12029121816158295,
0.11870818585157394,
0.1179659366607666,
0.11796092242002487,
0.11759757250547409,
0.11618439853191376,
0.1152639240026474,
0.11414217948913574... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,267 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 45 | null | null | 3,615 | 3,915 | 0.070904 | COCCCSCc1ccc(C(=O)NN)o1 | 0.170412 | [
"COCCCSCc1ccc(C(=O)NN)o1",
"COCCNCc1nc(CC(=O)OC)cs1",
"Cc1ncc(C(=O)NCCCOCCO)s1",
"Cc1cccc(S(=O)(=O)NCCCON)c1",
"Nc1cccc(S(=O)(=O)CCNCCO)c1",
"Cc1ccccc1S(=O)(=O)NCCCON",
"CS(=O)(=O)CCNCCOc1cccnc1",
"COCCCSCc1ccoc1C(=O)NN",
"COCCCOCc1ccc(C(=O)NN)s1",
"NS(=O)(=O)CCCNCc1cccc(O)c1",
"CS(=O)(=O)NCCNCc... | [
0.170411616563797,
0.16927912831306458,
0.16826891899108887,
0.16702863574028015,
0.16666892170906067,
0.16645419597625732,
0.16561055183410645,
0.16405534744262695,
0.1638946682214737,
0.1633782535791397,
0.16337239742279053,
0.16206839680671692,
0.16205854713916779,
0.16191300749778748,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,268 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 60 | null | null | 3,787 | 3,915 | 0.064966 | COCCCSCc1ccc(C(=O)NN)o1 | 0.179219 | [
"COCCCSCc1ccc(C(=O)NN)o1",
"COCCNCc1nc(CC(=O)OC)cs1",
"Cc1ncc(C(=O)NCCCOCCO)s1",
"CS(=O)(=O)CCNCCOc1cccnc1",
"COCCCSCc1ccoc1C(=O)NN",
"Cc1cc(CSCCCO)oc1C(=O)NN",
"Cc1oc(CSCCCO)cc1C(=O)NN",
"Nc1cccc(S(=O)(=O)CCNCCO)c1",
"CCCNCc1ccc(N)cc1S(=O)(=O)O",
"COCCCOCc1ccc(C(=O)NN)s1",
"NS(=O)(=O)CCCNCc1ccc... | [
0.17921915650367737,
0.17688672244548798,
0.17669633030891418,
0.175746887922287,
0.1754181683063507,
0.17414452135562897,
0.1733967661857605,
0.17333482205867767,
0.17302992939949036,
0.17292925715446472,
0.172805517911911,
0.17224562168121338,
0.17194880545139313,
0.17173472046852112,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,269 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 20 | null | null | 229 | 3,915 | 0.076703 | C#CC(C)NC(=O)NC(CCSC)C(=O)O | 0.126504 | [
"C#CC(C)NC(=O)NC(CCSC)C(=O)O",
"CCN(C=C(C#N)C(=O)O)C(C)(O)CSC",
"C#CCN(C)C(=O)NC(CCSC)C(=O)O",
"C#CCNCC(=O)NC(CCSC)C(=O)O",
"C#CCC(NC)C(=O)N(C)C(SC)C(=O)O",
"C#CCN(CC(=O)O)C(=O)N(C)CCSC",
"C#CCN(CC(=O)O)C(=O)NC(C)CSC",
"C#CCC(NC(=O)C(N)CCSC)C(=O)O",
"C#CCC(NC(=O)N(C)CCSC)C(=O)O",
"C#CCCNC(=O)NC(CC... | [
0.12650355696678162,
0.1263267993927002,
0.1251152604818344,
0.12415347248315811,
0.1208045482635498,
0.12013070285320282,
0.1201125830411911,
0.11838686466217041,
0.11790427565574646,
0.11778075993061066,
0.11728022247552872,
0.11560927331447601,
0.11488903313875198,
0.11402624845504761,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,270 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 45 | null | null | 3,664 | 3,915 | 0.068481 | COCCCSCc1ccc(C(=O)NN)o1 | 0.169051 | [
"COCCCSCc1ccc(C(=O)NN)o1",
"Cc1ncc(C(=O)NCCCOCCO)s1",
"COCCNCc1nc(CC(=O)OC)cs1",
"Cc1cccc(S(=O)(=O)NCCCON)c1",
"CS(=O)(=O)CCNCCOc1cccnc1",
"Nc1cccc(S(=O)(=O)CCNCCO)c1",
"COCCCSCc1ccoc1C(=O)NN",
"Cc1ccccc1S(=O)(=O)NCCCON",
"CS(=O)(=O)NCCNCc1cccc(O)c1",
"NS(=O)(=O)CCCNCc1cccc(O)c1",
"COCCCOCc1ccc(... | [
0.16905063390731812,
0.16764776408672333,
0.1673475205898285,
0.1646651029586792,
0.16462063789367676,
0.1639336198568344,
0.163629949092865,
0.16344062983989716,
0.16265568137168884,
0.1618669629096985,
0.16135959327220917,
0.16049903631210327,
0.1604381799697876,
0.16033080220222473,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,271 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 20 | null | null | 483 | 3,915 | 0.043988 | CC12CCC(NC3OCO3)C(=O)N1CCS2 | 0.137105 | [
"CC12CCC(NC3OCO3)C(=O)N1CCS2",
"CC(N)C1C(=O)N2C1SC(C)(C)C2C(=O)O",
"CC(C)C1(C(=O)O)CSC2C(N)C(=O)N2C1",
"O=C(NC1CC1)C1CN(S(=O)(=O)C2CC2)C1",
"OC1CCC2(CC1)OCC(N1NC=CS1)O2",
"Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN",
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O",
"CC1CSC2CCC(NC3OCO3)C(=O)N12",
"O=C1CCC2C(CCN2S(=O)(=O)C2CC2)... | [
0.137104794383049,
0.12760287523269653,
0.12337443232536316,
0.12177466601133347,
0.12013852596282959,
0.11777834594249725,
0.11769742518663406,
0.11713580787181854,
0.11634229123592377,
0.11505110561847687,
0.11325109004974365,
0.11307103931903839,
0.11287067830562592,
0.10829771310091019... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,272 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 20 | null | null | 499 | 3,915 | 0.046059 | CC12CCC(NC3OCO3)C(=O)N1CCS2 | 0.138512 | [
"CC12CCC(NC3OCO3)C(=O)N1CCS2",
"CC(N)C1C(=O)N2C1SC(C)(C)C2C(=O)O",
"CC(C)C1(C(=O)O)CSC2C(N)C(=O)N2C1",
"O=C(NC1CC1)C1CN(S(=O)(=O)C2CC2)C1",
"OC1CCC2(CC1)OCC(N1NC=CS1)O2",
"Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN",
"O=C1CCC2C(CCN2S(=O)(=O)C2CC2)N1",
"CC1CSC2CCC(NC3OCO3)C(=O)N12",
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O... | [
0.13851232826709747,
0.12800270318984985,
0.1249164342880249,
0.1245550885796547,
0.12352140247821808,
0.12085451185703278,
0.12000609934329987,
0.11919639259576797,
0.11826571077108383,
0.11700809001922607,
0.11599176377058029,
0.1146187037229538,
0.11439460515975952,
0.10985685884952545,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,273 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 60 | null | null | 3,434 | 3,915 | 0.055296 | CC1CN(C(=O)CN2CCSC2=O)CCO1 | 0.175953 | [
"CC1CN(C(=O)CN2CCSC2=O)CCO1",
"CNCC1CCN(S(=O)(=O)c2ccco2)C1",
"NCc1ccoc1CN1CCS(=O)(=O)CC1",
"CC(CN)(NS(=O)(=O)c1ccco1)C1CC1",
"COC1CN(c2ncc(CO)s2)CC1OC",
"NCc1occc1CN1CCS(=O)(=O)CC1",
"CNC1CCN(S(=O)(=O)c2ccco2)CC1",
"COCCCSCc1ccoc1C(=O)NN",
"Cc1cc(CSCCCO)oc1C(=O)NN",
"CC1CN(Cc2ccco2)S(=O)(=O)CCN1"... | [
0.1759527623653412,
0.17438781261444092,
0.170878604054451,
0.16637252271175385,
0.16533885896205902,
0.1651691198348999,
0.16435837745666504,
0.16432565450668335,
0.16288867592811584,
0.16272678971290588,
0.161612406373024,
0.16057288646697998,
0.16004818677902222,
0.15773537755012512,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,274 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 30 | null | null | 240 | 3,915 | 0.035309 | CC12CCC(NC3OCO3)C(=O)N1CCS2 | 0.10036 | [
"CC12CCC(NC3OCO3)C(=O)N1CCS2",
"CC(N)C1C(=O)N2C1SC(C)(C)C2C(=O)O",
"CCNC1C(=O)N2C1SC(C)(C)C2C(=O)O",
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O",
"Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN",
"COC(=O)c1c(N)sc2c1CCN(C)C2.O",
"O=C(NC1CC1)C1CN(S(=O)(=O)C2CC2)C1",
"CCc1cc(C2CCCN2S(C)(=O)=O)on1",
"Cc1[nH]n(C2(C)CCS(=O)(=O)C2)c... | [
0.10036015510559082,
0.09788461029529572,
0.0833081603050232,
0.07824636995792389,
0.07660774141550064,
0.07622033357620239,
0.07583228498697281,
0.07536933571100235,
0.07528434693813324,
0.07355014979839325,
0.07279902696609497,
0.07241848856210709,
0.0719754695892334,
0.0716715008020401,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,275 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 20 | null | null | 134 | 3,915 | 0.021173 | C#CCNC(=O)C(C)SCCC(N)C(=O)O | 0.067461 | [
"C#CCNC(=O)C(C)SCCC(N)C(=O)O",
"CCOC(=O)C(=O)CN(CC)CCN=C=S",
"COC(=O)C(C)NC(=O)C(N=C=S)C(C)C",
"C#CCNC(=O)CCCSCC(N)C(=O)O",
"C#CC(C)NC(=O)NC(CCSC)C(=O)O",
"C#CCNC(=O)CSCCC(N)C(=O)OC",
"C#CCN(C)C(=O)NC(CCSC)C(=O)O",
"C#CCC(NC(=O)NCC(C)SC)C(=O)O",
"C#CCC(NC(=O)C(N)CCSC)C(=O)O",
"C#CCNC(=O)CSC(C)(C)C... | [
0.06746123731136322,
0.0599767304956913,
0.05943240225315094,
0.058312974870204926,
0.057544030249118805,
0.057275865226984024,
0.0567069910466671,
0.0558440238237381,
0.055389441549777985,
0.05533386021852493,
0.055079855024814606,
0.05499575659632683,
0.053994957357645035,
0.053886398673... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,276 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 60 | null | null | 3,435 | 3,915 | 0.054616 | CC1CN(C(=O)CN2CCSC2=O)CCO1 | 0.175298 | [
"CC1CN(C(=O)CN2CCSC2=O)CCO1",
"CNCC1CCN(S(=O)(=O)c2ccco2)C1",
"NCc1ccoc1CN1CCS(=O)(=O)CC1",
"CC(CN)(NS(=O)(=O)c1ccco1)C1CC1",
"COC1CN(c2ncc(CO)s2)CC1OC",
"NCc1occc1CN1CCS(=O)(=O)CC1",
"CNC1CCN(S(=O)(=O)c2ccco2)CC1",
"COCCCSCc1ccoc1C(=O)NN",
"CC1CN(Cc2ccco2)S(=O)(=O)CCN1",
"Cc1cc(CSCCCO)oc1C(=O)NN"... | [
0.17529764771461487,
0.1737978160381317,
0.170273095369339,
0.16606442630290985,
0.16462495923042297,
0.16457776725292206,
0.1637727916240692,
0.16371701657772064,
0.1622081995010376,
0.16197818517684937,
0.16084381937980652,
0.16016076505184174,
0.1591571569442749,
0.1572052240371704,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,277 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 30 | null | null | 243 | 3,915 | 0.034101 | CC12CCC(NC3OCO3)C(=O)N1CCS2 | 0.09998 | [
"CC12CCC(NC3OCO3)C(=O)N1CCS2",
"CC(N)C1C(=O)N2C1SC(C)(C)C2C(=O)O",
"CCNC1C(=O)N2C1SC(C)(C)C2C(=O)O",
"CC1(C)SC2CCC(N)C(=O)N2C1C(=O)O",
"Cc1oc(C)c(S(=O)(=O)NC2CC2)c1CN",
"COC(=O)c1c(N)sc2c1CCN(C)C2.O",
"O=C(NC1CC1)C1CN(S(=O)(=O)C2CC2)C1",
"Cc1[nH]n(C2(C)CCS(=O)(=O)C2)c(=O)c1C",
"CCc1cc(C2CCCN2S(C)(=O... | [
0.09998033940792084,
0.09737104177474976,
0.08248580247163773,
0.07700873166322708,
0.07587695866823196,
0.07558761537075043,
0.07541560381650925,
0.07494563609361649,
0.07456882297992706,
0.07283235341310501,
0.07180629670619965,
0.07163111865520477,
0.07072702050209045,
0.070705533027648... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,278 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H]+ | null | null | 245.09544 | 20 | null | null | 136 | 3,915 | 0.02006 | C#CCNC(=O)C(C)SCCC(N)C(=O)O | 0.067573 | [
"C#CCNC(=O)C(C)SCCC(N)C(=O)O",
"CCOC(=O)C(=O)CN(CC)CCN=C=S",
"COC(=O)C(C)NC(=O)C(N=C=S)C(C)C",
"C#CCNC(=O)CCCSCC(N)C(=O)O",
"C#CCNC(=O)CSCCC(N)C(=O)OC",
"C#CC(C)NC(=O)NC(CCSC)C(=O)O",
"C#CCN(C)C(=O)NC(CCSC)C(=O)O",
"C#CCC(NC(=O)NCC(C)SC)C(=O)O",
"C#CCC(NC(=O)C(N)CCSC)C(=O)O",
"COC(=O)C(NC(=O)CSCC#... | [
0.06757338345050812,
0.06036031246185303,
0.059560369700193405,
0.058869510889053345,
0.05778356269001961,
0.05770694464445114,
0.05698364973068237,
0.05600550025701523,
0.05555342510342598,
0.05550609901547432,
0.055424489080905914,
0.05539301037788391,
0.05422775074839592,
0.054174005985... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,279 | test | NC1CCCN(C(=O)C2CCC2)C1 | [M+H]+ | null | null | 183.14919 | 20 | null | null | 543 | 8,956 | 0.074788 | C1CC2(CCCN2C1)C3(CC3)ON | 0.124653 | [
"C1CC2(CCCN2C1)C3(CC3)ON",
"C1COCCC12CN(C2)C3CNC3",
"C1CC12CN(C2)CC3COCCN3",
"C1CC2(CCN(CC2)C3CN3)OC1",
"CCC1CCC12CN(C(=O)N2C)C",
"CCNCC12CC(C1)(C2)NC(=O)C",
"C1CC2C(CCN2C1)NC3COC3",
"CN(C)C(=O)C1CCC12CCNC2",
"C1CN2CCC1C(C2)NC3COC3",
"C1C(CC12CNC2)NCC3COC3",
"C1CC12CCN(C(=O)C2)CCCN",
"C1CNC(=O... | [
0.12465348839759827,
0.11190997064113617,
0.10899895429611206,
0.10878263413906097,
0.10502207279205322,
0.10276041179895401,
0.10221263766288757,
0.10154493153095245,
0.10130345076322556,
0.1012718603014946,
0.10114330053329468,
0.10096019506454468,
0.10021775215864182,
0.1001992821693420... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,280 | test | NC1CCCN(C(=O)C2CCC2)C1 | [M+H]+ | null | null | 183.14919 | 20 | null | null | 502 | 8,956 | 0.075525 | C1CC2(CCCN2C1)C3(CC3)ON | 0.123641 | [
"C1CC2(CCCN2C1)C3(CC3)ON",
"C1COCCC12CN(C2)C3CNC3",
"C1CC12CN(C2)CC3COCCN3",
"C1CC2(CCN(CC2)C3CN3)OC1",
"CCC1CCC12CN(C(=O)N2C)C",
"CCNCC12CC(C1)(C2)NC(=O)C",
"C1CC2C(CCN2C1)NC3COC3",
"CN(C)C(=O)C1CCC12CCNC2",
"CC=CN(C=C(C)C)C(=O)N(C)C",
"C1CNC(=O)N(C1)CCCC2CC2",
"C1CC12CCN(C(=O)C2)CCCN",
"C1C(... | [
0.12364140152931213,
0.11139323562383652,
0.10833429545164108,
0.10769583284854889,
0.10471240431070328,
0.10237414389848709,
0.10176815837621689,
0.10150127857923508,
0.10115662217140198,
0.10111701488494873,
0.10106807202100754,
0.10073257982730865,
0.10071311891078949,
0.100188076496124... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,281 | test | NC1CCCN(C(=O)C2CCC2)C1 | [M+H]+ | null | null | 183.14919 | 60 | null | null | 1,552 | 8,956 | 0.053844 | CC=CN(C)C=C(C)N(C)C(=O)C | 0.084591 | [
"CC=CN(C)C=C(C)N(C)C(=O)C",
"CC=C(C)C(=O)CC(=NC)N(C)C",
"CC(=CN(C)CCOC)C(=N)C=C",
"C1CC1C(C2CC2)N3CCOC3N",
"CC(C(=O)N(C)C)NCCCC#C",
"C1CCC(C1)C(C2(CC2)N)NC=O",
"CC(C(=O)N(C)C)NC(C)(C)C#C",
"C1CC1N2CCC(C2)NC3COC3",
"C1CC2C(CCN2C1)NC3COC3",
"C1CCC(C1)NC(=O)CC2(CC2)N",
"C1CC(C1)NC(=O)CC(C2CC2)N",
... | [
0.08459091186523438,
0.08364155888557434,
0.08218690007925034,
0.08178684115409851,
0.08127965778112411,
0.08103487640619278,
0.08056557178497314,
0.08005878329277039,
0.07878623157739639,
0.07771629840135574,
0.0776725485920906,
0.07715614885091782,
0.0771363377571106,
0.0769716426730156,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,282 | test | NC1CCCN(C(=O)C2CCC2)C1 | [M+H]+ | null | null | 183.14919 | 30 | null | null | 217 | 8,956 | 0.106057 | C1CC2(CCCN2C1)C3(CC3)ON | 0.138716 | [
"C1CC2(CCCN2C1)C3(CC3)ON",
"CC=CN(C=C(C)C)C(=O)N(C)C",
"CCC1CCC12CN(C(=O)N2C)C",
"C1CC12CCN(C(=O)C2)CCCN",
"C1COCCC12CN(C2)C3CNC3",
"C1CNC(=O)N(C1)CCCC2CC2",
"CC(C)N1C(=O)N(CCC12CC2)C",
"C1CC2(CCN(CC2)C3CN3)OC1",
"CN(C)C(=O)C1CCC12CCNC2",
"CCNCC12CC(C1)(C2)NC(=O)C",
"C=C(N)OCC12CCCN1CCC2",
"C1... | [
0.13871628046035767,
0.1276124119758606,
0.12538936734199524,
0.1250617802143097,
0.12495514005422592,
0.12481589615345001,
0.12476566433906555,
0.12418770045042038,
0.1238403469324112,
0.12337764352560043,
0.12264221906661987,
0.12238143384456635,
0.12166691571474075,
0.12139205634593964,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,283 | test | NC1CCCN(C(=O)C2CCC2)C1 | [M+H]+ | null | null | 183.14919 | 20 | null | null | 247 | 8,956 | 0.088465 | C1CC2(CCCN2C1)C3(CC3)ON | 0.129822 | [
"C1CC2(CCCN2C1)C3(CC3)ON",
"C1CC2(CCN(CC2)C3CN3)OC1",
"CC=CN(C=C(C)C)C(=O)N(C)C",
"CCC1CCC12CN(C(=O)N2C)C",
"C1COCCC12CN(C2)C3CNC3",
"C1CC12CN(C2)CC3COCCN3",
"CC(C)N1C(=O)N(CCC12CC2)C",
"C=C(N)OCC12CCCN1CCC2",
"C1CNC(=O)N(C1)CCCC2CC2",
"CN(C)C(=O)C1CCC12CCNC2",
"CC12CCCCC1OC(=N2)N(C)C",
"C1CC1... | [
0.12982217967510223,
0.11389121413230896,
0.1132044568657875,
0.11222586035728455,
0.11146999895572662,
0.11122820526361465,
0.11113563179969788,
0.11074358969926834,
0.10997899621725082,
0.10946693271398544,
0.10932683199644089,
0.1084340363740921,
0.1075289323925972,
0.10750295966863632,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,284 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M-H]- | null | null | 272.00439 | 20 | null | null | 1 | 53 | 0.117747 | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | 0.117747 | [
"O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1",
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"C1=CC(=C(C=C1Cl)C2=C(C=NN2)N=O)OC(F)F",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"C1C(C1(F)F)(C2=CNC3=C2C(=NC=N3)Cl)C(=O)O",
"C1=CN=CC=C1N2C(=C(C(=N2)C(F)F)C(=O)O)Cl",
"C1=CC(=C(N=... | [
0.11774707585573196,
0.11746930330991745,
0.08376835286617279,
0.07147850096225739,
0.06502807140350342,
0.06261248886585236,
0.06093606352806091,
0.05884945020079613,
0.05868101865053177,
0.057141996920108795,
0.053769346326589584,
0.053424883633852005,
0.051144376397132874,
0.04900673404... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,285 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M-H]- | null | null | 272.00439 | 20 | null | null | 2 | 53 | 0.112438 | CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F | 0.118869 | [
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1",
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"C1=CC(=C(C=C1Cl)C2=C(C=NN2)N=O)OC(F)F",
"C1C(C1(F)F)(C2=CNC3=C2C(=NC=N3)Cl)C(=O)O",
"C1=CN=CC=C1N2C(=C(C(=N2)C(F)F)C(=O)O)Cl",
"CC1=NC(=NN1... | [
0.11886943131685257,
0.11243773251771927,
0.07736371457576752,
0.0690997838973999,
0.06704974174499512,
0.06663817167282104,
0.060704223811626434,
0.06057126820087433,
0.05998237058520317,
0.05908234417438507,
0.05813096836209297,
0.05609894171357155,
0.05346560478210449,
0.050516638904809... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,286 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M-H]- | null | null | 272.00439 | 60 | null | null | 3 | 53 | 0.088711 | CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F | 0.118821 | [
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"C1=CC(=C(C=C1Cl)C2=C(C=NN2)N=O)OC(F)F",
"C1=CN=CC=C1N2C(=C(C(=N2)C(F)F)C(=O)O)Cl",
"CC1=NC(=NN1C2=C(C=C(C=C2Cl)F)F)C(=O)O",
"C1=CC=NC(=C1)N... | [
0.11882086843252182,
0.10319951921701431,
0.08871053159236908,
0.06978457421064377,
0.06268423050642014,
0.058079902082681656,
0.05750203877687454,
0.05523380637168884,
0.05403537303209305,
0.05305643379688263,
0.051046956330537796,
0.050045743584632874,
0.049132149666547775,
0.04735775291... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,287 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M-H]- | null | null | 272.00439 | 15 | null | null | 2 | 53 | 0.109262 | CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F | 0.111283 | [
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1",
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"C1=CC(=C(C=C1Cl)C2=C(C=NN2)N=O)OC(F)F",
"C1C(C1(F)F)(C2=CNC3=C2C(=NC=N3)Cl)C(=O)O",
"CC1=NC(=NN1C2=C(C=C(C=C2Cl)F)F)C(=O)O",
"C1=CN=CC=C1N2... | [
0.11128314584493637,
0.10926221311092377,
0.07269610464572906,
0.06131736561655998,
0.05911581218242645,
0.05873498320579529,
0.054961156100034714,
0.05390915274620056,
0.052454669028520584,
0.052013326436281204,
0.051164254546165466,
0.04821626842021942,
0.04748968034982681,
0.04634272307... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,288 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M-H]- | null | null | 272.00439 | 20 | null | null | 2 | 53 | 0.10504 | CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F | 0.110296 | [
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1",
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"C1C(C1(F)F)(C2=CNC3=C2C(=NC=N3)Cl)C(=O)O",
"CC1=NC(=NN1C2=C(C=C(C=C2Cl)F)F)C(=O)O",
"C1=CC(=C(C=C1Cl)C2=C(C=NN2)N=O)OC(F)F",
"C1=CN=CC=C1N2... | [
0.11029631644487381,
0.10503979027271271,
0.06926151365041733,
0.062484193593263626,
0.06033043935894966,
0.05693868175148964,
0.05553507059812546,
0.05341238155961037,
0.05180200934410095,
0.05105125531554222,
0.05023444443941116,
0.04826344922184944,
0.047699108719825745,
0.0464850775897... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,289 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M-H]- | null | null | 272.00439 | 60 | null | null | 3 | 53 | 0.08868 | CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F | 0.118815 | [
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"C1=CC(=C(C=C1Cl)C2=C(C=NN2)N=O)OC(F)F",
"C1=CN=CC=C1N2C(=C(C(=N2)C(F)F)C(=O)O)Cl",
"CC1=NC(=NN1C2=C(C=C(C=C2Cl)F)F)C(=O)O",
"C1=CC=NC(=C1)N... | [
0.11881539970636368,
0.1032319962978363,
0.08867952972650528,
0.06978269666433334,
0.06266797333955765,
0.05806340277194977,
0.057501420378685,
0.05521845072507858,
0.05401800572872162,
0.053048890084028244,
0.05103185027837753,
0.050031401216983795,
0.04909978434443474,
0.0473825819790363... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,290 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M-H]- | null | null | 272.00439 | 15 | null | null | 2 | 53 | 0.109273 | CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F | 0.111131 | [
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1",
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"C1=CC(=C(C=C1Cl)C2=C(C=NN2)N=O)OC(F)F",
"C1C(C1(F)F)(C2=CNC3=C2C(=NC=N3)Cl)C(=O)O",
"CC1=NC(=NN1C2=C(C=C(C=C2Cl)F)F)C(=O)O",
"C1=CN=CC=C1N2... | [
0.11113064736127853,
0.10927318036556244,
0.07229415327310562,
0.06118132546544075,
0.05902545899152756,
0.058762408792972565,
0.054868899285793304,
0.05385999754071236,
0.052399951964616776,
0.0520087331533432,
0.051118820905685425,
0.048214007169008255,
0.04736318439245224,
0.04634433239... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,291 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M-H]- | null | null | 272.00439 | 20 | null | null | 2 | 53 | 0.105028 | CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F | 0.110172 | [
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1",
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"C1C(C1(F)F)(C2=CNC3=C2C(=NC=N3)Cl)C(=O)O",
"CC1=NC(=NN1C2=C(C=C(C=C2Cl)F)F)C(=O)O",
"C1=CC(=C(C=C1Cl)C2=C(C=NN2)N=O)OC(F)F",
"C1=CN=CC=C1N2... | [
0.11017249524593353,
0.10502751916646957,
0.06906256079673767,
0.06236286088824272,
0.060258105397224426,
0.056847941130399704,
0.05545346066355705,
0.05332536622881889,
0.051710911095142365,
0.051007211208343506,
0.05015907809138298,
0.048215221613645554,
0.047572456300258636,
0.046453438... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,292 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M+H]+ | null | null | 274.01894 | 45 | null | null | 10 | 53 | 0.058018 | CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F | 0.120062 | [
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"CC1=NC(=NN1C2=C(C=C(C=C2Cl)F)F)C(=O)O",
"C1=C(C(=CC(=C1F)OC2=C(C(=O)NC=N2)Cl)F)N",
"C1=CN=CC=C1N2C(=C(C(=N2)C(F)F)C(=O)O)Cl",
"C1=CC(=C(N=C1)N2C(=C(C=N2)C(=O)O)C(F)F)Cl",
"C1=CC=... | [
0.12006168067455292,
0.09612014144659042,
0.08237602561712265,
0.07197828590869904,
0.06403907388448715,
0.06364183872938156,
0.06065475940704346,
0.05919523909687996,
0.05832064524292946,
0.05801833048462868,
0.05695444718003273,
0.0567864328622818,
0.056726790964603424,
0.054771624505519... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,293 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M+H]+ | null | null | 274.01894 | 45 | null | null | 24 | 53 | 0.045022 | CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F | 0.112599 | [
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"CC1=NC(=NN1C2=C(C=C(C=C2Cl)F)F)C(=O)O",
"C1=C(C(=CC(=C1F)OC2=C(C(=O)NC=N2)Cl)F)N",
"C1=CN=CC=C1N2C(=C(C(=N2)C(F)F)C(=O)O)Cl",
"C1=CC(=C(C=C1F)CN2C=C(C(=N2)[N+](=O)[O-])Cl)F",
"C1... | [
0.11259928345680237,
0.09064286202192307,
0.07906051725149155,
0.06927478313446045,
0.06205400824546814,
0.05885259434580803,
0.05730264633893967,
0.056341711431741714,
0.05401145666837692,
0.05379413068294525,
0.05342617630958557,
0.05298537388443947,
0.052468441426754,
0.0522579587996006... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,294 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M+H]+ | null | null | 274.01894 | 20 | null | null | 28 | 53 | 0.020852 | C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F | 0.091249 | [
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"C1=CC(=C(C=C1F)CN2C=C(C(=N2)[N+](=O)[O-])Cl)F",
"C1=CC(=C(C(=C1)F)CN2C=C(C(=N2)[N+](=O)[O-])Cl)F",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"C1=CC(=C(C=C1CN2C=C(C(=N2)[N+](=O)[O-])Cl)F)F",
"CN1C(=C(C(=N1)[N+](=O)[O-])Cl)C... | [
0.09124939888715744,
0.07412498444318771,
0.04846780747175217,
0.0453675277531147,
0.04360088333487511,
0.042486533522605896,
0.04097072407603264,
0.03889605030417442,
0.03579061105847359,
0.03577056899666786,
0.03540489822626114,
0.03386735916137695,
0.03195997700095177,
0.031946260482072... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,295 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M+H]+ | null | null | 274.01894 | 60 | null | null | 13 | 53 | 0.050233 | CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F | 0.109954 | [
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"CC1=NC(=NN1C2=C(C=C(C=C2Cl)F)F)C(=O)O",
"C1=C(C(=CC(=C1F)OC2=C(C(=O)NC=N2)Cl)F)N",
"C1C(C1(F)F)(C2=CNC3=C2C(=NC=N3)Cl)C(=O)O",
"C1=CN=CC=C1N2C(=C(C(=N2)C(F)F)C(=O)O)Cl",
"C1=CC(=... | [
0.10995359718799591,
0.07877535372972488,
0.077085942029953,
0.07139946520328522,
0.05675657093524933,
0.05607590824365616,
0.05589950457215309,
0.05477529391646385,
0.05401333421468735,
0.05100075155496597,
0.05072298273444176,
0.050314292311668396,
0.05023347958922386,
0.0490630902349948... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,296 | test | O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1 | [M+H]+ | null | null | 274.01894 | 45 | null | null | 12 | 53 | 0.063296 | CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F | 0.121609 | [
"CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2F)Cl)F",
"C1=C(C=NC(=C1F)CNC(=O)C2=COC(=N2)Cl)F",
"C1=C(C=C(C(=C1F)NC(=O)C(=O)NCC#N)Cl)F",
"CC1=NC(=NN1C2=C(C=C(C=C2Cl)F)F)C(=O)O",
"C1=CN=CC=C1N2C(=C(C(=N2)C(F)F)C(=O)O)Cl",
"C1=C(C(=CC(=C1F)OC2=C(C(=O)NC=N2)Cl)F)N",
"C1=CC(=C(N=C1)N2C(=C(C=N2)C(=O)O)C(F)F)Cl",
"C1C(C1... | [
0.12160872668027878,
0.0866408422589302,
0.08096863329410553,
0.07999228686094284,
0.06958725303411484,
0.06714660674333572,
0.06707412004470825,
0.06701471656560898,
0.06690432876348495,
0.06521700322628021,
0.06352788209915161,
0.06329642236232758,
0.0630686804652214,
0.06124015152454376... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,297 | test | O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-] | [M-H]- | null | null | 264.97471 | 15 | null | null | 1 | 33 | 0.06686 | O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-] | 0.06686 | [
"O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-]",
"COC1=C(C(=C(C(=C1)C=O)SC#N)SC#N)O",
"C1=CC2=C(C=CC(=C2N=C1)SC#N)S(=O)(=O)O",
"COC1=C(C=C(C=C1SC#N)C(=O)O)SC#N",
"C1=CC(=C2C(=C1O)SC(=C(C#N)C(=O)N)S2)O",
"C1=CC=C2C(=C1)N=C(O2)SC3C(=O)NC(=O)S3",
"C1=CC=C(C=C1)S(=O)(=O)C2=C(C(=O)NS2)C#N",
"C1=CC2=C(C=C1N=C=O)SC(... | [
0.06685992330312729,
0.05932517722249031,
0.058796677738428116,
0.054357923567295074,
0.054271399974823,
0.05382232367992401,
0.04857604578137398,
0.04839621111750603,
0.04640772566199303,
0.044451918452978134,
0.042965665459632874,
0.042646411806344986,
0.041045017540454865,
0.03740750998... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,298 | test | O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-] | [M-H]- | null | null | 264.97471 | 20 | null | null | 1 | 33 | 0.066811 | O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-] | 0.066811 | [
"O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-]",
"C1=CC2=C(C=CC(=C2N=C1)SC#N)S(=O)(=O)O",
"COC1=C(C(=C(C(=C1)C=O)SC#N)SC#N)O",
"C1=CC(=C2C(=C1O)SC(=C(C#N)C(=O)N)S2)O",
"C1=CC=C2C(=C1)N=C(O2)SC3C(=O)NC(=O)S3",
"COC1=C(C=C(C=C1SC#N)C(=O)O)SC#N",
"C1=CC=C(C=C1)S(=O)(=O)C2=C(C(=O)NS2)C#N",
"C1=CC2=C(C=C1N=C=O)SC(... | [
0.06681059300899506,
0.05847785249352455,
0.05802870914340019,
0.05395931378006935,
0.05382128059864044,
0.052811749279499054,
0.04883846640586853,
0.04756171256303787,
0.04660078138113022,
0.04429153725504875,
0.04295694828033447,
0.04268699884414673,
0.0407559759914875,
0.037185046821832... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,299 | test | O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-] | [M-H]- | null | null | 264.97471 | 60 | null | null | 1 | 33 | 0.066082 | O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-] | 0.066082 | [
"O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-]",
"COC1=C(C(=C(C(=C1)C=O)SC#N)SC#N)O",
"C1=CC2=C(C=CC(=C2N=C1)SC#N)S(=O)(=O)O",
"C1=CC(=C2C(=C1O)SC(=C(C#N)C(=O)N)S2)O",
"C1=CC=C2C(=C1)N=C(O2)SC3C(=O)NC(=O)S3",
"COC1=C(C=C(C=C1SC#N)C(=O)O)SC#N",
"C1=CC=C(C=C1)S(=O)(=O)C2=C(C(=O)NS2)C#N",
"C1=C(SC=C1C(=O)C=CC2=C... | [
0.06608227640390396,
0.05757904425263405,
0.05721461772918701,
0.05345635488629341,
0.05260296165943146,
0.05180300772190094,
0.04873887449502945,
0.0463608056306839,
0.04584379494190216,
0.043694574385881424,
0.042471498250961304,
0.0419047474861145,
0.03984157368540764,
0.036198679357767... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,300 | test | O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-] | [M-H]- | null | null | 264.97471 | 15 | null | null | 1 | 33 | 0.066875 | O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-] | 0.066875 | [
"O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-]",
"COC1=C(C(=C(C(=C1)C=O)SC#N)SC#N)O",
"C1=CC2=C(C=CC(=C2N=C1)SC#N)S(=O)(=O)O",
"COC1=C(C=C(C=C1SC#N)C(=O)O)SC#N",
"C1=CC(=C2C(=C1O)SC(=C(C#N)C(=O)N)S2)O",
"C1=CC=C2C(=C1)N=C(O2)SC3C(=O)NC(=O)S3",
"C1=CC2=C(C=C1N=C=O)SC(=N2)SCC(=O)O",
"C1=CC=C(C=C1)S(=O)(=O)C2=C(... | [
0.06687456369400024,
0.05940650403499603,
0.05908151715993881,
0.05482930317521095,
0.05405769497156143,
0.05401312932372093,
0.04898983985185623,
0.04809415712952614,
0.045950017869472504,
0.04437543824315071,
0.04279552400112152,
0.04271398484706879,
0.041116803884506226,
0.0375584512948... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,301 | test | O=C(O)C1=Cc2c(ccc(Cl)c2)OC1 | [M-H]- | null | null | 209.0011 | 20 | null | null | 1 | 453 | 0.123 | O=C(O)C1=Cc2c(ccc(Cl)c2)OC1 | 0.123 | [
"O=C(O)C1=Cc2c(ccc(Cl)c2)OC1",
"C1C(C(=O)C2=C(O1)C=CC(=C2)Cl)C=O",
"C1=CC=C(C=C1)C2C(C(=O)C(=O)O2)Cl",
"C1CC(=O)C2=C1C(=C(C=C2)Cl)C(=O)O",
"C1=CC=C(C=C1)C2C(C(=O)OC2=O)Cl",
"COC1=C(OC2=C1C=CC(=C2)Cl)C=O",
"C1CC(=O)C2=C1C(=CC(=C2)Cl)C(=O)O",
"C1C(=O)COC2=C(C1=O)C=CC(=C2)Cl",
"C1=CC=C2C(=C1)C(OC2=O)CC... | [
0.12300035357475281,
0.11777866631746292,
0.11726189404726028,
0.11519983410835266,
0.11464038491249084,
0.1145193874835968,
0.11438872665166855,
0.11237657070159912,
0.11221038550138474,
0.11140275746583939,
0.11138799041509628,
0.11093129217624664,
0.11088830232620239,
0.1102121174335479... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,302 | test | O=C(O)C1=Cc2c(ccc(Cl)c2)OC1 | [M-H]- | null | null | 209.0011 | 20 | null | null | 1 | 453 | 0.12273 | O=C(O)C1=Cc2c(ccc(Cl)c2)OC1 | 0.12273 | [
"O=C(O)C1=Cc2c(ccc(Cl)c2)OC1",
"C1C(C(=O)C2=C(O1)C=CC(=C2)Cl)C=O",
"C1=CC=C(C=C1)C2C(C(=O)C(=O)O2)Cl",
"C1CC(=O)C2=C1C(=C(C=C2)Cl)C(=O)O",
"C1=CC=C(C=C1)C2C(C(=O)OC2=O)Cl",
"COC1=C(OC2=C1C=CC(=C2)Cl)C=O",
"C1CC(=O)C2=C1C(=CC(=C2)Cl)C(=O)O",
"C1C(=O)COC2=C(C1=O)C=CC(=C2)Cl",
"C1=CC=C2C(=C1)C(OC2=O)CC... | [
0.12272997200489044,
0.11689610779285431,
0.11649249494075775,
0.11445831507444382,
0.11394102871417999,
0.1136954203248024,
0.11362246423959732,
0.11159916967153549,
0.11149700731039047,
0.11077652871608734,
0.11053691804409027,
0.11028674244880676,
0.11006136983633041,
0.1094745695590972... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,303 | test | O=C(O)C1=Cc2c(ccc(Cl)c2)OC1 | [M-H]- | null | null | 209.0011 | 15 | null | null | 1 | 453 | 0.12297 | O=C(O)C1=Cc2c(ccc(Cl)c2)OC1 | 0.12297 | [
"O=C(O)C1=Cc2c(ccc(Cl)c2)OC1",
"C1C(C(=O)C2=C(O1)C=CC(=C2)Cl)C=O",
"C1=CC=C(C=C1)C2C(C(=O)C(=O)O2)Cl",
"C1CC(=O)C2=C1C(=C(C=C2)Cl)C(=O)O",
"C1=CC=C(C=C1)C2C(C(=O)OC2=O)Cl",
"C1CC(=O)C2=C1C(=CC(=C2)Cl)C(=O)O",
"COC1=C(OC2=C1C=CC(=C2)Cl)C=O",
"C1=CC=C2C(=C1)C(OC2=O)CC(=O)Cl",
"C1C(=O)COC2=C(C1=O)C=CC(... | [
0.12297026813030243,
0.116298608481884,
0.11597561091184616,
0.11387661099433899,
0.11333710700273514,
0.11306853592395782,
0.11302049458026886,
0.111081063747406,
0.11086811125278473,
0.10999348759651184,
0.10992266982793808,
0.10978416353464127,
0.10949616879224777,
0.10883307456970215,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,304 | test | O=C(O)C1=Cc2c(ccc(Cl)c2)OC1 | [M-H]- | null | null | 209.0011 | 20 | null | null | 1 | 453 | 0.129036 | O=C(O)C1=Cc2c(ccc(Cl)c2)OC1 | 0.129036 | [
"O=C(O)C1=Cc2c(ccc(Cl)c2)OC1",
"C1C(C(=O)C2=C(O1)C=CC(=C2)Cl)C=O",
"C1=CC=C(C=C1)C2C(C(=O)C(=O)O2)Cl",
"C1CC(=O)C2=C1C(=C(C=C2)Cl)C(=O)O",
"C1CC(=O)C2=C1C(=CC(=C2)Cl)C(=O)O",
"C1=CC=C(C=C1)C2C(C(=O)OC2=O)Cl",
"COC1=C(OC2=C1C=CC(=C2)Cl)C=O",
"C1=CC=C2C(=C1)C(OC2=O)CC(=O)Cl",
"C1C2=CC=CC=C2C(=O)C1(C(=... | [
0.12903639674186707,
0.1176316887140274,
0.11724626272916794,
0.11576526612043381,
0.11501128226518631,
0.11461063474416733,
0.11395085602998734,
0.11382400989532471,
0.11258545517921448,
0.11206179112195969,
0.11191443353891373,
0.11185728758573532,
0.11102975159883499,
0.1100687757134437... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,305 | test | O=C(O)C1=Cc2c(ccc(Cl)c2)OC1 | [M-H]- | null | null | 209.0011 | 15 | null | null | 1 | 453 | 0.122916 | O=C(O)C1=Cc2c(ccc(Cl)c2)OC1 | 0.122916 | [
"O=C(O)C1=Cc2c(ccc(Cl)c2)OC1",
"C1C(C(=O)C2=C(O1)C=CC(=C2)Cl)C=O",
"C1=CC=C(C=C1)C2C(C(=O)C(=O)O2)Cl",
"C1CC(=O)C2=C1C(=C(C=C2)Cl)C(=O)O",
"C1=CC=C(C=C1)C2C(C(=O)OC2=O)Cl",
"C1CC(=O)C2=C1C(=CC(=C2)Cl)C(=O)O",
"COC1=C(OC2=C1C=CC(=C2)Cl)C=O",
"C1=CC=C2C(=C1)C(OC2=O)CC(=O)Cl",
"C1C(=O)COC2=C(C1=O)C=CC(... | [
0.12291606515645981,
0.11588983237743378,
0.11561992764472961,
0.11353343725204468,
0.11300715804100037,
0.11271777004003525,
0.11262791603803635,
0.11077146232128143,
0.1104971319437027,
0.10970263183116913,
0.10950470715761185,
0.10949905961751938,
0.10911563783884048,
0.1084809675812721... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,306 | test | O=C(O)C1=Cc2c(ccc(Cl)c2)OC1 | [M-H]- | null | null | 209.0011 | 20 | null | null | 1 | 453 | 0.128948 | O=C(O)C1=Cc2c(ccc(Cl)c2)OC1 | 0.128948 | [
"O=C(O)C1=Cc2c(ccc(Cl)c2)OC1",
"C1C(C(=O)C2=C(O1)C=CC(=C2)Cl)C=O",
"C1=CC=C(C=C1)C2C(C(=O)C(=O)O2)Cl",
"C1CC(=O)C2=C1C(=C(C=C2)Cl)C(=O)O",
"C1CC(=O)C2=C1C(=CC(=C2)Cl)C(=O)O",
"C1=CC=C(C=C1)C2C(C(=O)OC2=O)Cl",
"COC1=C(OC2=C1C=CC(=C2)Cl)C=O",
"C1=CC=C2C(=C1)C(OC2=O)CC(=O)Cl",
"C1C2=CC=CC=C2C(=O)C1(C(=... | [
0.12894803285598755,
0.11759647727012634,
0.11721072345972061,
0.1157306581735611,
0.11497706919908524,
0.11460001766681671,
0.11394980549812317,
0.11377215385437012,
0.11254333704710007,
0.11207500845193863,
0.11193007230758667,
0.11178769171237946,
0.11101552844047546,
0.1100865006446838... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,307 | test | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | [M-H]- | null | null | 226.03212 | 20 | null | null | 1 | 341 | 0.164976 | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | 0.164976 | [
"O=C(O)c1cc2c(OC(F)F)cccc2[nH]1",
"C1=CC=C2C(=C1)C(=CN2OC(F)F)C(=O)O",
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"C1C(=O)NC2=C(O1)C=CC(=C2)C(=O)C(F)F",
"CN1C2=C(C=C(C=C2)C(=O)C(F)F)OC1=O",
"C1C(=O)C2=C(C=CC(=C2)OC(F)F)NC1=O",
"C1C(NC(=O)O1)C(=O)C2=CC(=C(C=C2)F)F",
... | [
0.16497623920440674,
0.1531248241662979,
0.15275396406650543,
0.14648529887199402,
0.14551180601119995,
0.14479060471057892,
0.14104358851909637,
0.13989858329296112,
0.13939081132411957,
0.1383690983057022,
0.1377803534269333,
0.13768623769283295,
0.13634341955184937,
0.13628308475017548,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,308 | test | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | [M-H]- | null | null | 226.03212 | 20 | null | null | 1 | 341 | 0.166514 | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | 0.166514 | [
"O=C(O)c1cc2c(OC(F)F)cccc2[nH]1",
"C1=CC=C2C(=C1)C(=CN2OC(F)F)C(=O)O",
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"C1C(NC(=O)O1)C(=O)C2=CC(=C(C=C2)F)F",
"C1C(=O)OC(=O)CN1C2=C(C=CC=C2F)F",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"C1C(=O)OC(=O)CN1C2=C(C=CC(=C2)F)F",
"C1=CC=C2C(=C1)C(=O)N(C2=O)OCC(F)F",
"C1... | [
0.16651375591754913,
0.14462250471115112,
0.13961486518383026,
0.13388222455978394,
0.13364556431770325,
0.13219615817070007,
0.13207171857357025,
0.13093049824237823,
0.13070376217365265,
0.13023647665977478,
0.1300966888666153,
0.12937699258327484,
0.12863406538963318,
0.1283921301364898... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,309 | test | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | [M-H]- | null | null | 226.03212 | 60 | null | null | 1 | 341 | 0.153875 | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | 0.153875 | [
"O=C(O)c1cc2c(OC(F)F)cccc2[nH]1",
"C1=CC=C2C(=C1)C(=CN2OC(F)F)C(=O)O",
"C1C(=O)OC(=O)CN1C2=C(C=CC(=C2)F)F",
"C1C(=O)OC(=O)CN1C2=C(C=C(C=C2)F)F",
"C1C(=O)OC(=O)CN1C2=C(C=CC=C2F)F",
"C1C(NC(=O)O1)C(=O)C2=CC(=C(C=C2)F)F",
"C1COC(=O)N1C(=O)C2=CC(=CC(=C2)F)F",
"C1C(=O)OC(=O)CN1C2=CC(=C(C=C2)F)F",
"C1C(=O... | [
0.1538751870393753,
0.140558660030365,
0.13910435140132904,
0.1385871022939682,
0.13845109939575195,
0.13649563491344452,
0.13509970903396606,
0.13451796770095825,
0.13280317187309265,
0.1327732652425766,
0.13030941784381866,
0.12955151498317719,
0.12842965126037598,
0.12835557758808136,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,310 | test | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | [M-H]- | null | null | 226.03212 | 30 | null | null | 1 | 341 | 0.165656 | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | 0.165656 | [
"O=C(O)c1cc2c(OC(F)F)cccc2[nH]1",
"C1=CC=C2C(=C1)C(=CN2OC(F)F)C(=O)O",
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"C1C(NC(=O)O1)C(=O)C2=CC(=C(C=C2)F)F",
"C1C(=O)OC(=O)CN1C2=C(C=CC=C2F)F",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"C1C(=O)OC(=O)CN1C2=C(C=CC(=C2)F)F",
"C1=CC=C2C(=C1)C(=O)N(C2=O)OCC(F)F",
"C1... | [
0.1656562238931656,
0.14117415249347687,
0.13719575107097626,
0.1305505335330963,
0.1301587074995041,
0.129105344414711,
0.1288258582353592,
0.1283237487077713,
0.1279589682817459,
0.12724725902080536,
0.1268533170223236,
0.12627959251403809,
0.12571848928928375,
0.12481503933668137,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,311 | test | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | [M-H]- | null | null | 226.03212 | 20 | null | null | 1 | 341 | 0.155327 | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | 0.155327 | [
"O=C(O)c1cc2c(OC(F)F)cccc2[nH]1",
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"C1=CC=C2C(=C1)C(=CN2OC(F)F)C(=O)O",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"CN1C2=C(C=C(C=C2)C(=O)C(F)F)OC1=O",
"C1C(=O)NC2=C(O1)C=CC(=C2)C(=O)C(F)F",
"C1C(=O)C2=C(C=CC(=C2)OC(F)F)NC1=O",
"C1C(=O)CN(C1=O)C2=CC(=C(C=C2F)F)O",
"... | [
0.15532727539539337,
0.13107475638389587,
0.1263105422258377,
0.12357792258262634,
0.12224899232387543,
0.1201334148645401,
0.11694874614477158,
0.11578171700239182,
0.11566123366355896,
0.11477030813694,
0.11421993374824524,
0.11420745402574539,
0.11348143219947815,
0.1120174452662468,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,312 | test | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | [M-H]- | null | null | 226.03212 | 60 | null | null | 1 | 341 | 0.15387 | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | 0.15387 | [
"O=C(O)c1cc2c(OC(F)F)cccc2[nH]1",
"C1=CC=C2C(=C1)C(=CN2OC(F)F)C(=O)O",
"C1C(=O)OC(=O)CN1C2=C(C=CC(=C2)F)F",
"C1C(=O)OC(=O)CN1C2=C(C=C(C=C2)F)F",
"C1C(=O)OC(=O)CN1C2=C(C=CC=C2F)F",
"C1C(NC(=O)O1)C(=O)C2=CC(=C(C=C2)F)F",
"C1COC(=O)N1C(=O)C2=CC(=CC(=C2)F)F",
"C1C(=O)OC(=O)CN1C2=CC(=C(C=C2)F)F",
"C1C(=O... | [
0.1538701355457306,
0.14048685133457184,
0.13903196156024933,
0.13852690160274506,
0.1383785456418991,
0.13642539083957672,
0.13502182066440582,
0.13444265723228455,
0.13273893296718597,
0.13268239796161652,
0.13023290038108826,
0.12949366867542267,
0.12835580110549927,
0.12828312814235687... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,313 | test | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | [M-H]- | null | null | 226.03212 | 30 | null | null | 1 | 341 | 0.165665 | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | 0.165665 | [
"O=C(O)c1cc2c(OC(F)F)cccc2[nH]1",
"C1=CC=C2C(=C1)C(=CN2OC(F)F)C(=O)O",
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"C1C(NC(=O)O1)C(=O)C2=CC(=C(C=C2)F)F",
"C1C(=O)OC(=O)CN1C2=C(C=CC=C2F)F",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"C1C(=O)OC(=O)CN1C2=C(C=CC(=C2)F)F",
"C1=CC=C2C(=C1)C(=O)N(C2=O)OCC(F)F",
"C1... | [
0.16566501557826996,
0.14118479192256927,
0.13721629977226257,
0.1305561661720276,
0.13015694916248322,
0.12911905348300934,
0.12882483005523682,
0.1283380538225174,
0.12797705829143524,
0.1272551417350769,
0.12687064707279205,
0.12628073990345,
0.12572577595710754,
0.1248135045170784,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,314 | test | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | [M-H]- | null | null | 226.03212 | 20 | null | null | 1 | 341 | 0.155442 | O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 | 0.155442 | [
"O=C(O)c1cc2c(OC(F)F)cccc2[nH]1",
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"C1=CC=C2C(=C1)C(=CN2OC(F)F)C(=O)O",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"CN1C2=C(C=C(C=C2)C(=O)C(F)F)OC1=O",
"C1C(=O)NC2=C(O1)C=CC(=C2)C(=O)C(F)F",
"C1C(=O)C2=C(C=CC(=C2)OC(F)F)NC1=O",
"C1C(=O)CN(C1=O)C2=CC(=C(C=C2F)F)O",
"... | [
0.15544192492961884,
0.13092675805091858,
0.12615373730659485,
0.12340065091848373,
0.12214197218418121,
0.12003099918365479,
0.1168074831366539,
0.11563625931739807,
0.11558622121810913,
0.11471855640411377,
0.11413847655057907,
0.11413217335939407,
0.11333990842103958,
0.1118567883968353... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,315 | test | O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1 | [M-H]- | null | null | 226.03212 | 20 | null | null | 2 | 341 | 0.093887 | C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F | 0.104005 | [
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1",
"CN1C2=C(C=C(C=C2)C(=O)C(F)F)OC1=O",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"C1C2=C(C=C(C=C2OC(F)F)C=O)C(=O)N1",
"C1=CC=C2C(=C1)C(C(C(=O)N2F)C(=O)O)F",
"C1C(=O)CN(C1=O)C2=CC(=C(C=C2F)F)O",
"C1C(=O)C2=C(C=CC(=C2)OC(F)F)NC1=O",
"... | [
0.1040046289563179,
0.09388667345046997,
0.09387318789958954,
0.09295654296875,
0.09030365198850632,
0.0884525328874588,
0.08816821873188019,
0.08745956420898438,
0.08399729430675507,
0.08352622389793396,
0.08214937895536423,
0.08202940225601196,
0.08198948204517365,
0.0808723196387291,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,316 | test | O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1 | [M-H]- | null | null | 226.03212 | 20 | null | null | 2 | 341 | 0.084744 | C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F | 0.086926 | [
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1",
"CN1C2=C(C=C(C=C2)C(=O)C(F)F)OC1=O",
"C1C2=C(C=C(C=C2OC(F)F)C=O)C(=O)N1",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"C1=CC=C2C(=C1)C(C(C(=O)N2F)C(=O)O)F",
"C1C(=O)CN(C1=O)C2=CC(=C(C=C2F)F)O",
"C1C(=O)C2=C(C=CC(=C2)OC(F)F)NC1=O",
"... | [
0.08692565560340881,
0.08474403619766235,
0.07768534123897552,
0.07675888389348984,
0.07529786974191666,
0.0731167271733284,
0.07208456844091415,
0.06968449056148529,
0.06782877445220947,
0.0675085112452507,
0.0669611245393753,
0.06624754518270493,
0.06577648967504501,
0.06494422256946564,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,317 | test | O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1 | [M-H]- | null | null | 226.03212 | 60 | null | null | 2 | 341 | 0.08239 | C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F | 0.086923 | [
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1",
"CN1C2=C(C=C(C=C2)C(=O)C(F)F)OC1=O",
"C1C2=C(C=C(C=C2OC(F)F)C=O)C(=O)N1",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"C1C(=O)CN(C1=O)C2=CC(=C(C=C2F)F)O",
"C1=CC=C2C(=C1)C(C(C(=O)N2F)C(=O)O)F",
"C1C(=O)C2=C(C=CC(=C2)OC(F)F)NC1=O",
"... | [
0.08692329376935959,
0.0823901891708374,
0.07621769607067108,
0.07417232543230057,
0.07408726960420609,
0.07202932983636856,
0.07144740968942642,
0.07042626291513443,
0.0656709372997284,
0.06554576754570007,
0.06526568531990051,
0.06452323496341705,
0.06412623077630997,
0.06383559852838516... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,318 | test | O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1 | [M-H]- | null | null | 226.03212 | 15 | null | null | 1 | 341 | 0.080982 | O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1 | 0.080982 | [
"O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1",
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"C1C2=C(C=C(C=C2OC(F)F)C=O)C(=O)N1",
"CN1C2=C(C=C(C=C2)C(=O)C(F)F)OC1=O",
"C1=CC=C2C(=C1)C(C(C(=O)N2F)C(=O)O)F",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"CC1=CC2=C(C=C1C(N=C=O)(F)F)OCO2",
"C1C(=O)CN(C1=O)C2=CC(=C(C=C2F)F)O",
"C1... | [
0.0809822529554367,
0.07619880139827728,
0.07197529077529907,
0.07005523145198822,
0.0654178336262703,
0.06453710794448853,
0.06386470794677734,
0.06275614351034164,
0.062437623739242554,
0.0599924698472023,
0.05817368999123573,
0.05646910145878792,
0.05635025352239609,
0.05619586259126663... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,319 | test | O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1 | [M-H]- | null | null | 226.03212 | 20 | null | null | 1 | 341 | 0.081385 | O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1 | 0.081385 | [
"O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1",
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"C1C2=C(C=C(C=C2OC(F)F)C=O)C(=O)N1",
"CN1C2=C(C=C(C=C2)C(=O)C(F)F)OC1=O",
"C1=CC=C2C(=C1)C(C(C(=O)N2F)C(=O)O)F",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"CC1=CC2=C(C=C1C(N=C=O)(F)F)OCO2",
"C1C(=O)CN(C1=O)C2=CC(=C(C=C2F)F)O",
"C1... | [
0.08138465881347656,
0.07848729193210602,
0.0734313428401947,
0.07193781435489655,
0.06720905005931854,
0.0665290579199791,
0.06500827521085739,
0.0648607611656189,
0.06416904181241989,
0.06160687282681465,
0.060456547886133194,
0.058893363922834396,
0.058285824954509735,
0.058046389371156... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,320 | test | O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1 | [M-H]- | null | null | 226.03212 | 60 | null | null | 2 | 341 | 0.082424 | C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F | 0.085913 | [
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1",
"CN1C2=C(C=C(C=C2)C(=O)C(F)F)OC1=O",
"C1C2=C(C=C(C=C2OC(F)F)C=O)C(=O)N1",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"C1C(=O)CN(C1=O)C2=CC(=C(C=C2F)F)O",
"C1=CC=C2C(=C1)C(C(C(=O)N2F)C(=O)O)F",
"C1C(=O)C2=C(C=CC(=C2)OC(F)F)NC1=O",
"... | [
0.08591291308403015,
0.08242405205965042,
0.0755014419555664,
0.07376643270254135,
0.07330915331840515,
0.07111117988824844,
0.07076673209667206,
0.06939782947301865,
0.06488342583179474,
0.0648467019200325,
0.06433427333831787,
0.06399153172969818,
0.06345478445291519,
0.06313355267047882... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,321 | test | O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1 | [M-H]- | null | null | 226.03212 | 15 | null | null | 1 | 341 | 0.08103 | O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1 | 0.08103 | [
"O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1",
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"C1C2=C(C=C(C=C2OC(F)F)C=O)C(=O)N1",
"CN1C2=C(C=C(C=C2)C(=O)C(F)F)OC1=O",
"C1=CC=C2C(=C1)C(C(C(=O)N2F)C(=O)O)F",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"CC1=CC2=C(C=C1C(N=C=O)(F)F)OCO2",
"C1C(=O)CN(C1=O)C2=CC(=C(C=C2F)F)O",
"C1... | [
0.08102954924106598,
0.07539012283086777,
0.07168061286211014,
0.06953620910644531,
0.06489294767379761,
0.06393544375896454,
0.06357568502426147,
0.06203920766711235,
0.06198740005493164,
0.059580251574516296,
0.057391032576560974,
0.05601845681667328,
0.055695172399282455,
0.055637639015... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,322 | test | O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1 | [M-H]- | null | null | 226.03212 | 20 | null | null | 1 | 341 | 0.081666 | O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1 | 0.081666 | [
"O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1",
"C1=CC=C2C(=C1)C(C(=O)N2CC(=O)O)(F)F",
"C1C2=C(C=C(C=C2OC(F)F)C=O)C(=O)N1",
"CN1C2=C(C=C(C=C2)C(=O)C(F)F)OC1=O",
"C1=CC=C2C(=C1)C(C(C(=O)N2F)C(=O)O)F",
"C1C2=C(C=CC(=C2)C(C(=O)O)(F)F)NC1=O",
"CC1=CC2=C(C=C1C(N=C=O)(F)F)OCO2",
"C1C(=O)CN(C1=O)C2=CC(=C(C=C2F)F)O",
"C1... | [
0.0816655233502388,
0.07793941348791122,
0.07339297980070114,
0.0716806948184967,
0.06694474816322327,
0.06623534858226776,
0.06494186073541641,
0.06439685076475143,
0.06393473595380783,
0.06147943064570427,
0.05994705855846405,
0.058121126145124435,
0.05807023495435715,
0.0578233413398265... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,323 | test | Cc1c(C(=O)O)oc2c1cccc2F | [M-H]- | null | null | 193.03065 | 20 | null | null | 152 | 309 | 0.053667 | COC(=O)C#CC1=CC(=C(C=C1)F)O | 0.090916 | [
"COC(=O)C#CC1=CC(=C(C=C1)F)O",
"CC(=O)C(=O)C(=O)C1=CC(=CC=C1)F",
"COC(=O)C#CC1=CC(=C(C=C1)O)F",
"C#CCOC(=O)OC1=CC=CC=C1F",
"COC(=O)C#CC1=CC(=CC(=C1)F)O",
"C#CCOC(=O)OC1=CC(=CC=C1)F",
"COC(=O)C#CC1=C(C=CC(=C1)F)O",
"COC(=O)C#CC1=C(C=C(C=C1)F)O",
"C=CC(=O)OC(=O)C1=CC=C(C=C1)F",
"COC(=O)C#CC1=C(C=CC=... | [
0.09091590344905853,
0.0889255702495575,
0.08779891580343246,
0.0866183415055275,
0.08649402856826782,
0.0839710608124733,
0.08279214054346085,
0.08271937817335129,
0.08190058171749115,
0.08062790334224701,
0.07973551750183105,
0.07944914698600769,
0.07870499789714813,
0.07863137871026993,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,324 | test | Cc1c(C(=O)O)oc2c1cccc2F | [M-H]- | null | null | 193.03065 | 20 | null | null | 53 | 309 | 0.078313 | C1C2=CC=CC=C2C(=O)C1(C(=O)O)F | 0.099209 | [
"C1C2=CC=CC=C2C(=O)C1(C(=O)O)F",
"C1CC(=O)C2=C1C(=C(C=C2)C(=O)O)F",
"C1CC(=O)C2=C1C(=CC(=C2)C(=O)O)F",
"C1CC(=O)OC(=O)C2=C1C=CC(=C2)F",
"C1C(=O)C(C(=O)O1)C2=CC=CC=C2F",
"C1=CC=C(C=C1)C2C(=O)C(C(=O)O2)F",
"C1CC(=O)C2=C1C(=C(C=C2)F)C(=O)O",
"C1=CC=C2C(=C1)C(=C(C(=O)O2)CF)O",
"C1=CC=C(C=C1)C2C(=C(C(=O)... | [
0.0992094874382019,
0.09898270666599274,
0.09667183458805084,
0.09367935359477997,
0.09348975121974945,
0.09287750720977783,
0.09171067923307419,
0.09077032655477524,
0.09037070721387863,
0.09010849893093109,
0.08986572921276093,
0.08971664309501648,
0.08895879983901978,
0.0884617120027542... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,325 | test | Cc1c(C(=O)O)oc2c1cccc2F | [M-H]- | null | null | 193.03065 | 60 | null | null | 297 | 309 | 0.007067 | COC(=O)C#CC1=CC(=C(C=C1)F)O | 0.087385 | [
"COC(=O)C#CC1=CC(=C(C=C1)F)O",
"COC(=O)C#CC1=CC(=CC(=C1)F)O",
"C#CCOC(=O)OC1=CC=CC=C1F",
"COC(=O)C#CC1=CC(=C(C=C1)O)F",
"CC(=O)C(=O)C(=O)C1=CC(=CC=C1)F",
"COC(=O)C#CC1=C(C=CC(=C1)F)O",
"C#CCOC(=O)OC1=CC(=CC=C1)F",
"COC(=O)C#CC1=C(C=C(C=C1)F)O",
"C=CC(=O)OC(=O)C1=CC=C(C=C1)F",
"COC(=O)C#CC1=C(C=CC=... | [
0.08738459646701813,
0.08612670749425888,
0.0852060541510582,
0.0836627334356308,
0.08293238282203674,
0.08203237503767014,
0.08202460408210754,
0.0812542662024498,
0.07993600517511368,
0.07869347184896469,
0.07839001715183258,
0.07772757858037949,
0.07737281918525696,
0.07681817561388016,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,326 | test | Cc1c(C(=O)O)oc2c1cccc2F | [M-H]- | null | null | 193.03065 | 15 | null | null | 18 | 309 | 0.09726 | C1C2=CC=CC=C2C(=O)C1(C(=O)O)F | 0.111161 | [
"C1C2=CC=CC=C2C(=O)C1(C(=O)O)F",
"C1CC(=O)C2=C1C(=C(C=C2)C(=O)O)F",
"C1CC(=O)C2=C1C(=CC(=C2)C(=O)O)F",
"C1CC(=O)OC(=O)C2=C1C=CC(=C2)F",
"C1C(=O)C(C(=O)O1)C2=CC=CC=C2F",
"C1CC(=O)C2=C1C(=C(C=C2)F)C(=O)O",
"C1=CC=C(C=C1)C2C(=O)C(C(=O)O2)F",
"C1=CC=C2C(=C1)C(=C(C(=O)O2)CF)O",
"C1CC(=O)C2=C1C=CC(=C2F)C(... | [
0.11116091907024384,
0.11041192710399628,
0.10738350450992584,
0.1049356758594513,
0.10422413796186447,
0.10382573306560516,
0.10344948619604111,
0.10155942291021347,
0.10149036347866058,
0.10065630823373795,
0.10036063939332962,
0.09978999197483063,
0.09870842099189758,
0.0984288677573204... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,327 | test | Cc1c(C(=O)O)oc2c1cccc2F | [M-H]- | null | null | 193.03065 | 20 | null | null | 80 | 309 | 0.058646 | C1C2=CC=CC=C2C(=O)C1(C(=O)O)F | 0.080604 | [
"C1C2=CC=CC=C2C(=O)C1(C(=O)O)F",
"CC(=O)C(=O)C(=O)C1=CC(=CC=C1)F",
"C1CC(=O)C2=C1C(=C(C=C2)C(=O)O)F",
"COC(=O)C#CC1=CC(=C(C=C1)F)O",
"C1CC(=O)C2=C1C(=CC(=C2)C(=O)O)F",
"C#CCOC(=O)OC1=CC=CC=C1F",
"C1=CC=C2C(=C1)C(=CC(=O)O2)OCF",
"C1C(=O)C(C(=O)O1)C2=CC=CC=C2F",
"COC(=O)C#CC1=CC(=C(C=C1)O)F",
"C1CC(... | [
0.08060362190008163,
0.08024271577596664,
0.08010566234588623,
0.07811959087848663,
0.07807056605815887,
0.0761006623506546,
0.0760820209980011,
0.07563640177249908,
0.07556028664112091,
0.07535988837480545,
0.07372783124446869,
0.07254929095506668,
0.07242871820926666,
0.0721774697303772,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,328 | test | O=C(O)Cc1coc2c1ccc(F)c2 | [M-H]- | null | null | 193.03065 | 20 | null | null | 15 | 309 | 0.099279 | C1CC(=O)C2=C1C(=C(C=C2)C(=O)O)F | 0.108403 | [
"C1CC(=O)C2=C1C(=C(C=C2)C(=O)O)F",
"C1C2=CC=CC=C2C(=O)C1(C(=O)O)F",
"C1CC(=O)C2=C1C(=CC(=C2)C(=O)O)F",
"C1=CC=C(C=C1)C2C(=O)C(C(=O)O2)F",
"C1=CC=C2C(=C1)C(=C(C(=O)O2)CF)O",
"C1=CC=C(C=C1)C2C(=C(C(=O)O2)F)O",
"C1=CC=C2C(=C1)C(=CC(=O)O2)OCF",
"C1CC(=O)OC(=O)C2=C1C=CC(=C2)F",
"C1C(OC(=O)C2=C1C=CC(=C2)F... | [
0.10840331017971039,
0.10651662945747375,
0.10639406740665436,
0.10620526224374771,
0.10607036203145981,
0.10485617071390152,
0.10396174341440201,
0.10321406275033951,
0.10204779356718063,
0.10166823118925095,
0.10155922174453735,
0.1010190099477768,
0.10096293687820435,
0.0993686616420745... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,329 | test | O=C(O)Cc1coc2c1ccc(F)c2 | [M-H]- | null | null | 193.03065 | 20 | null | null | 10 | 309 | 0.138919 | C1CC(=O)C2=C1C(=C(C=C2)C(=O)O)F | 0.144867 | [
"C1CC(=O)C2=C1C(=C(C=C2)C(=O)O)F",
"C1C2=CC=CC=C2C(=O)C1(C(=O)O)F",
"C1CC(=O)C2=C1C(=CC(=C2)C(=O)O)F",
"C1=CC=C2C(=C1)C(=C(C(=O)O2)CF)O",
"C1CC(=O)C2=C1C(=C(C=C2)F)C(=O)O",
"C1=CC=C(C=C1)C2C(=O)C(C(=O)O2)F",
"C1CC(=O)OC(=O)C2=C1C=CC(=C2)F",
"C1=CC=C(C=C1)C2C(=C(C(=O)O2)F)O",
"C1CC(=O)C2=C1C=C(C=C2C(... | [
0.1448672115802765,
0.14381997287273407,
0.1410420835018158,
0.14054584503173828,
0.1399853676557541,
0.13988688588142395,
0.13959331810474396,
0.1393769383430481,
0.13893131911754608,
0.13891899585723877,
0.13878677785396576,
0.1373065561056137,
0.13719560205936432,
0.13704735040664673,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,330 | test | O=C(O)Cc1coc2c1ccc(F)c2 | [M-H]- | null | null | 193.03065 | 60 | null | null | 39 | 309 | 0.098994 | C=CC(=O)OC(=O)C1=CC=C(C=C1)F | 0.116831 | [
"C=CC(=O)OC(=O)C1=CC=C(C=C1)F",
"COC(=O)C#CC1=CC(=C(C=C1)F)O",
"COC(=O)C#CC1=CC(=C(C=C1)O)F",
"CC(=O)C(=O)C(=O)C1=CC(=CC=C1)F",
"C1CC(=O)C2=C1C(=C(C=C2)C(=O)O)F",
"C1CC(=O)OC(=O)C2=C1C=CC(=C2)F",
"C1C2=CC=CC=C2C(=O)C1(C(=O)O)F",
"C#CCOC(=O)OC1=CC(=CC=C1)F",
"COC1=CC2=C(C=C1)C(=O)C(=CO2)F",
"COC(=O... | [
0.11683053523302078,
0.1152404248714447,
0.11305051296949387,
0.11207366734743118,
0.11093637347221375,
0.10978361964225769,
0.10963260382413864,
0.10912439227104187,
0.10859721899032593,
0.1081707701086998,
0.10809099674224854,
0.10797663778066635,
0.10735098272562027,
0.10642800480127335... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,331 | test | O=C(O)Cc1coc2c1ccc(F)c2 | [M-H]- | null | null | 193.03065 | 15 | null | null | 1 | 309 | 0.142013 | O=C(O)Cc1coc2c1ccc(F)c2 | 0.142013 | [
"O=C(O)Cc1coc2c1ccc(F)c2",
"C1C2=CC=CC=C2C(=O)C1(C(=O)O)F",
"C1CC(=O)C2=C1C(=C(C=C2)C(=O)O)F",
"C1CC(=O)C2=C1C(=CC(=C2)C(=O)O)F",
"C1=CC=C2C(=C1)C(=C(C(=O)O2)CF)O",
"C1CC(=O)C2=C1C(=C(C=C2)F)C(=O)O",
"C1=CC=C(C=C1)C2C(=O)C(C(=O)O2)F",
"C1CC(=O)C2=C1C=C(C=C2C(=O)O)F",
"C1C(C(=O)C2=C1C=C(C=C2)F)C(=O)O... | [
0.14201287925243378,
0.13685216009616852,
0.1365104466676712,
0.13295798003673553,
0.1321474015712738,
0.13208961486816406,
0.1317390650510788,
0.13172012567520142,
0.1315278261899948,
0.1310911923646927,
0.13025476038455963,
0.12942412495613098,
0.1288468837738037,
0.12864606082439423,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,332 | test | O=C(O)Cc1coc2c1ccc(F)c2 | [M-H]- | null | null | 193.03065 | 20 | null | null | 1 | 309 | 0.14136 | O=C(O)Cc1coc2c1ccc(F)c2 | 0.14136 | [
"O=C(O)Cc1coc2c1ccc(F)c2",
"C1C2=CC=CC=C2C(=O)C1(C(=O)O)F",
"C1CC(=O)C2=C1C(=C(C=C2)C(=O)O)F",
"C1CC(=O)C2=C1C(=CC(=C2)C(=O)O)F",
"C1CC(=O)C2=C1C=C(C=C2C(=O)O)F",
"C1CC(=O)C2=C1C(=C(C=C2)F)C(=O)O",
"C1=CC=C2C(=C1)C(=C(C(=O)O2)CF)O",
"C1C(C(=O)C2=C1C=C(C=C2)F)C(=O)O",
"C1CC(=O)OC(=O)C2=C1C=CC(=C2)F",... | [
0.1413596123456955,
0.13731487095355988,
0.13694287836551666,
0.13304343819618225,
0.13257654011249542,
0.13257023692131042,
0.13184791803359985,
0.13184663653373718,
0.13163886964321136,
0.13099262118339539,
0.1301875114440918,
0.12920153141021729,
0.12915264070034027,
0.12903852760791779... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,333 | test | Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 314.96428 | 20 | null | null | 3 | 249 | 0.074014 | CNC(=O)C1=CC(=NN1C2=C(C=CC=N2)Cl)Br | 0.077345 | [
"CNC(=O)C1=CC(=NN1C2=C(C=CC=N2)Cl)Br",
"CC1=C(C(=O)NN1)N=NC2=CC(=C(C=C2)Br)Cl",
"Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1",
"CC1=NC(=NN1)NC(=O)C2=CC(=C(C=C2)Cl)Br",
"CC1=NC(=NN1)NC(=O)C2=C(C=C(C=C2)Cl)Br",
"C1=CC(=C(C=C1Br)NC(=O)CN2C=NC=N2)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)CN2C=NC=N2)Br",
"C1=CC(=C(C=C1NC(=O)CN2C=NC=... | [
0.07734531909227371,
0.07470601797103882,
0.07401448488235474,
0.07318135350942612,
0.07061614841222763,
0.07033758610486984,
0.07012229412794113,
0.0686897486448288,
0.06865578889846802,
0.06809357553720474,
0.06743879616260529,
0.06714718788862228,
0.06685581058263779,
0.0666007027029991... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,334 | test | Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 314.96428 | 20 | null | null | 2 | 249 | 0.07387 | CNC(=O)C1=CC(=NN1C2=C(C=CC=N2)Cl)Br | 0.074492 | [
"CNC(=O)C1=CC(=NN1C2=C(C=CC=N2)Cl)Br",
"Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1",
"CC1=C(C(=O)NN1)N=NC2=CC(=C(C=C2)Br)Cl",
"CC1=NC(=NN1)NC(=O)C2=CC(=C(C=C2)Cl)Br",
"CC1=NC(=NN1)NC(=O)C2=C(C=C(C=C2)Cl)Br",
"C1=CC(=C(C=C1Cl)NC(=O)CN2C=NC=N2)Br",
"C1=CC(=C(C=C1Br)NC(=O)CN2C=NC=N2)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=N... | [
0.0744922012090683,
0.07386995851993561,
0.07256767153739929,
0.07209157198667526,
0.06940343230962753,
0.0684409812092781,
0.06837741285562515,
0.06797003746032715,
0.06691063940525055,
0.06628812104463577,
0.06602618843317032,
0.06536190956830978,
0.06535898894071579,
0.0650641992688179,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,335 | test | Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 314.96428 | 60 | null | null | 1 | 249 | 0.092786 | Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1 | 0.092786 | [
"Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1",
"CC1=NC(=NN1)NC(=O)C2=CC(=C(C=C2)Cl)Br",
"CC1=C(C(=O)NN1)N=NC2=CC(=C(C=C2)Br)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=NC=NN2)Br",
"CNC(=O)C1=CC(=NN1C2=C(C=CC=N2)Cl)Br",
"C1=CC(=C(C=C1Br)C(=O)NCC2=NC=NN2)Cl",
"C1=CC(=C(C=C1C(=O)NCC2=NC=NN2)Br)Cl",
"C1=CC(=C(C=C1Br)NC(=O)CN2C=NC... | [
0.09278591722249985,
0.08946334570646286,
0.08761514723300934,
0.08430535346269608,
0.0835014283657074,
0.08339650183916092,
0.0825217217206955,
0.08200941234827042,
0.0816705971956253,
0.08154811710119247,
0.08107983320951462,
0.08054539561271667,
0.08008834719657898,
0.07942098379135132,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,336 | test | Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 314.96428 | 30 | null | null | 3 | 249 | 0.067425 | CNC(=O)C1=CC(=NN1C2=C(C=CC=N2)Cl)Br | 0.07003 | [
"CNC(=O)C1=CC(=NN1C2=C(C=CC=N2)Cl)Br",
"CC1=C(C(=O)NN1)N=NC2=CC(=C(C=C2)Br)Cl",
"Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1",
"CC1=NC(=NN1)NC(=O)C2=CC(=C(C=C2)Cl)Br",
"CC1=NC(=NN1)NC(=O)C2=C(C=C(C=C2)Cl)Br",
"C1=CC(=C(C=C1Cl)NC(=O)CN2C=NC=N2)Br",
"C1=CC(=C(C=C1Br)NC(=O)CN2C=NC=N2)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=N... | [
0.07003018260002136,
0.06781473010778427,
0.06742478162050247,
0.0664367601275444,
0.06453963369131088,
0.06355530023574829,
0.0633966401219368,
0.06225178390741348,
0.06200858950614929,
0.060782402753829956,
0.06070953235030174,
0.06043817102909088,
0.06031525880098343,
0.0602711923420429... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,337 | test | Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 314.96428 | 20 | null | null | 2 | 249 | 0.062456 | CNC(=O)C1=CC(=NN1C2=C(C=CC=N2)Cl)Br | 0.067571 | [
"CNC(=O)C1=CC(=NN1C2=C(C=CC=N2)Cl)Br",
"Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1",
"CC1=C(C(=O)NN1)N=NC2=CC(=C(C=C2)Br)Cl",
"CC1=NC(=NN1)NC(=O)C2=C(C=C(C=C2)Cl)Br",
"CC1=NC(=NN1)NC(=O)C2=CC(=C(C=C2)Cl)Br",
"C1=CC(=C(C=C1Cl)NC(=O)CN2C=NC=N2)Br",
"C1=CC(=C(C=C1Br)NC(=O)CN2C=NC=N2)Cl",
"C1=CC(=C(C=C1NC(=O)CN2C=NC=... | [
0.06757118552923203,
0.06245584040880203,
0.06219440698623657,
0.06164901331067085,
0.06163227930665016,
0.0602741502225399,
0.059517957270145416,
0.05837719887495041,
0.05829663574695587,
0.05752591788768768,
0.05723802000284195,
0.05662894994020462,
0.05658835545182228,
0.056242864578962... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,338 | test | Cc1c2cccnc2c(O)c(Br)c1 | [M+H]+ | null | null | 237.9862 | 20 | null | null | 1 | 1,192 | 0.092041 | Cc1c2cccnc2c(O)c(Br)c1 | 0.092041 | [
"Cc1c2cccnc2c(O)c(Br)c1",
"C1=CC=C2C(=C1)C(NC2=CBr)C=O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CBr",
"C1=CC=C2C(=C1)C(=O)C=C(N2)CBr",
"C1C(=CBr)OC(=N1)C2=CC=CC=C2",
"CC1=C(C(=O)N=C2C1C=CC=C2)Br",
"C1=CC=C2C(=C1)C(=CN2)C(=O)CBr",
"C1CC1(C#N)C2=CC(=C(C=C2)O)Br",
"CC1=C(C2=C(N1)C=CC(=C2)C=O)Br",
"C1CC1C2=C(C=C(... | [
0.09204071760177612,
0.08415621519088745,
0.07554493844509125,
0.07477371394634247,
0.07351821660995483,
0.07298091053962708,
0.07178792357444763,
0.07167530059814453,
0.07055586576461792,
0.06992314755916595,
0.06960111856460571,
0.06884970515966415,
0.06879197061061859,
0.068440616130828... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,339 | test | Cc1c2cccnc2c(O)c(Br)c1 | [M+H]+ | null | null | 237.9862 | 20 | null | null | 1 | 1,192 | 0.090373 | Cc1c2cccnc2c(O)c(Br)c1 | 0.090373 | [
"Cc1c2cccnc2c(O)c(Br)c1",
"C1=CC=C2C(=C1)C(NC2=CBr)C=O",
"CC1=C(C2=C(N1)C=CC(=C2)C=O)Br",
"C1=CC=C2C(=C1)C(=O)C=C(N2)CBr",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CBr",
"CC1=C(C(=O)N=C2C1C=CC=C2)Br",
"CC1=C(C2=C(C=C1)C(=CN2)C=O)Br",
"CC1=C(C2=C(N1)C=CC(=C2)Br)C=O",
"C1=CC(=C2C(=C1)NC=C2C=O)CBr",
"CC1=C(C2=C(C=... | [
0.09037324786186218,
0.06969157606363297,
0.06634628027677536,
0.06609620153903961,
0.06511952728033066,
0.06283462792634964,
0.06251752376556396,
0.06085648387670517,
0.06027062609791756,
0.05990925431251526,
0.0596591979265213,
0.05906585976481438,
0.05831855535507202,
0.0582981184124946... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,340 | test | Cc1c2cccnc2c(O)c(Br)c1 | [M+H]+ | null | null | 237.9862 | 60 | null | null | 332 | 1,192 | 0.03659 | C1C(=CBr)OC(=N1)C2=CC=CC=C2 | 0.085163 | [
"C1C(=CBr)OC(=N1)C2=CC=CC=C2",
"C1C2=C(CN1)OC3=C2C=CC(=C3)Br",
"C1=CC=C2C(=C1)C(NC2=CBr)C=O",
"C1C2=C(CN1)OC3=C2C(=CC=C3)Br",
"C1C2=C(CN1)OC3=C2C=C(C=C3)Br",
"C1C2C3=C(C1NC2=O)C=CC=C3Br",
"CC1=C(C(=O)N=C2C1C=CC=C2)Br",
"C1C=CC2=[N+]1C3=CC=CC=C3O2.[Br-]",
"CN1C(=CBr)C2=CC=CC=C2C1=O",
"C1C(=O)C(=CN1... | [
0.08516349643468857,
0.07966457307338715,
0.07521924376487732,
0.07318070530891418,
0.07312031835317612,
0.07296803593635559,
0.06935644894838333,
0.06909101456403732,
0.06608811020851135,
0.06546211987733841,
0.06496528536081314,
0.06460674852132797,
0.06402567774057388,
0.063778907060623... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,341 | test | Cc1c2cccnc2c(O)c(Br)c1 | [M+H]+ | null | null | 237.9862 | 20 | null | null | 1 | 1,192 | 0.111385 | Cc1c2cccnc2c(O)c(Br)c1 | 0.111385 | [
"Cc1c2cccnc2c(O)c(Br)c1",
"CC1=C(C(=O)C2=CC=CC=C2N1)Br",
"CC1=CC2=C(CC(=N)C2=O)C(=C1)Br",
"CC1=C(C2=C(N1)C=CC(=C2)C=O)Br",
"CC1=C(C2=C(C=C1)C(=O)C=CN2)Br",
"C1=CC(=CC(=C1)C#CC(=O)N)CBr",
"C1=CC=C(C(=C1)C#N)C(=O)CCBr",
"CC1=C(C=CC2=C1C(=CN2)C=O)Br",
"CC1=CC(=CC2=C1C=C(N2)C=O)Br",
"C1=CC(=CC=C1C(=O)... | [
0.11138451844453812,
0.0620250403881073,
0.05962084233760834,
0.05824974924325943,
0.05759177729487419,
0.05756603181362152,
0.057559896260499954,
0.057518575340509415,
0.05704174190759659,
0.056765832006931305,
0.05652006343007088,
0.05547715723514557,
0.05545464903116226,
0.0550477057695... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,342 | test | Cc1c2cccnc2c(O)c(Br)c1 | [M+H]+ | null | null | 237.9862 | 60 | null | null | 327 | 1,192 | 0.036633 | C1C(=CBr)OC(=N1)C2=CC=CC=C2 | 0.084868 | [
"C1C(=CBr)OC(=N1)C2=CC=CC=C2",
"C1C2=C(CN1)OC3=C2C=CC(=C3)Br",
"C1=CC=C2C(=C1)C(NC2=CBr)C=O",
"C1C2=C(CN1)OC3=C2C(=CC=C3)Br",
"C1C2=C(CN1)OC3=C2C=C(C=C3)Br",
"C1C2C3=C(C1NC2=O)C=CC=C3Br",
"CC1=C(C(=O)N=C2C1C=CC=C2)Br",
"C1C=CC2=[N+]1C3=CC=CC=C3O2.[Br-]",
"CN1C(=CBr)C2=CC=CC=C2C1=O",
"C1C(=O)C(=CN1... | [
0.08486760407686234,
0.07893534004688263,
0.07489560544490814,
0.07250145822763443,
0.07235092669725418,
0.07235029339790344,
0.06922867149114609,
0.06835266947746277,
0.06604952365159988,
0.06525910645723343,
0.06461666524410248,
0.0643085315823555,
0.06358595192432404,
0.0630972012877464... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,343 | test | COC(=O)c1c[nH]c2cc(Br)ccc12 | [M-H]- | null | null | 251.96657 | 20 | null | null | 1,213 | 1,663 | 0.047639 | C#CCNC(=O)C1=CC(=C(C=C1)Br)O | 0.122672 | [
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"C1=CC=C(C(=C1)NCC#CC(=O)O)Br",
"C1=CC(=C(C=C1C(=O)CBr)CC#N)O",
"C1=CC(=CC=C... | [
0.12267221510410309,
0.12213824689388275,
0.12094385176897049,
0.12062019109725952,
0.12008240818977356,
0.11933586001396179,
0.11896967142820358,
0.11807890981435776,
0.11800683289766312,
0.11798727512359619,
0.11652025580406189,
0.11610002815723419,
0.1148621141910553,
0.1147133857011795... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,344 | test | COC(=O)c1c[nH]c2cc(Br)ccc12 | [M-H]- | null | null | 251.96657 | 20 | null | null | 1,158 | 1,663 | 0.049592 | COC(=O)C1=C(C=CC(=C1)CBr)C#N | 0.124229 | [
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"C1=CC(=C(C=C1C(=O)CBr)CC#N)O",
"C1=CC=C(C(=C1)NCC#CC(=O)O)Br",
"COC(=O)C1=C... | [
0.12422944605350494,
0.12384116649627686,
0.12296822667121887,
0.12261203676462173,
0.12176074832677841,
0.12119065225124359,
0.12058629840612411,
0.11982990801334381,
0.11849354207515717,
0.11847206205129623,
0.11840242147445679,
0.11652185022830963,
0.11650840938091278,
0.116316735744476... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,345 | test | COC(=O)c1c[nH]c2cc(Br)ccc12 | [M-H]- | null | null | 251.96657 | 45 | null | null | 1,404 | 1,663 | 0.04177 | C#CCNC(=O)C1=CC(=C(C=C1)Br)O | 0.139336 | [
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"C1=CC(=CC=C1NCC#CC(=O)O)Br",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC=C(C(=C1)NCC#CC(=O)O)Br",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"C1=CC(=C(C=C1... | [
0.1393355429172516,
0.13885626196861267,
0.13787642121315002,
0.13660994172096252,
0.13654057681560516,
0.13593196868896484,
0.13558177649974823,
0.13523364067077637,
0.13353709876537323,
0.1327897608280182,
0.13268081843852997,
0.13216961920261383,
0.13021980226039886,
0.1298157274723053,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,346 | test | COC(=O)c1c[nH]c2cc(Br)ccc12 | [M-H]- | null | null | 251.96657 | 60 | null | null | 1,475 | 1,663 | 0.044098 | COC(=O)C1=C(C=CC(=C1)CBr)C#N | 0.15725 | [
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"COC(=O)C1=CC(=C(C=C1)CBr)C#N",
"C1=CC(=CC=C1NCC#CC(=O)O)Br",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"CC1=CC(=CC(=C... | [
0.1572502702474594,
0.15619149804115295,
0.15402716398239136,
0.15219998359680176,
0.15209722518920898,
0.1516675353050232,
0.14962449669837952,
0.14941905438899994,
0.14854466915130615,
0.14844518899917603,
0.14840608835220337,
0.14770129323005676,
0.14742255210876465,
0.14739280939102173... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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