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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
503,847 | test | Cc1nn(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 881 | 5,352 | 0.106664 | C1=NC(c2ccccc2)N2OCOC2=C1 | 0.149705 | [
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"c1ccc(C2CNc3cocc3O2)nc1",
"c1cncc(C2CNc3cocc3O2)c1",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"O=C1CN2C(=O)CC2=C2C=CC=CC2N1",
"COc1ccc2c(c1)OCn1ccnc1-2",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"C... | [
0.1497049778699875,
0.1486949622631073,
0.14762882888317108,
0.14538434147834778,
0.1447182297706604,
0.14460910856723785,
0.14433395862579346,
0.1442372053861618,
0.14269575476646423,
0.1420234739780426,
0.14195048809051514,
0.1417219638824463,
0.1408473253250122,
0.13935384154319763,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,848 | test | Cc1nn(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,533 | 5,352 | 0.099942 | Oc1occc1C=NCc1ccccn1 | 0.19079 | [
"Oc1occc1C=NCc1ccccn1",
"Oc1occc1C=NCc1cccnc1",
"COc1ccccc1C(=O)n1cccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1ccnc1",
"Cn1nccc1C(=O)C=Cc1ccco1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CN(O)C(=O)c1cc2ccccc2cn1",
"COc1cccc(C(=O)n2ccnc2)c1",
... | [
0.19078989326953888,
0.18327520787715912,
0.1814521849155426,
0.18015098571777344,
0.1795276254415512,
0.17943105101585388,
0.17872054874897003,
0.17864163219928741,
0.1778406947851181,
0.17767474055290222,
0.17723241448402405,
0.17552751302719116,
0.1754552572965622,
0.1749078631401062,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,849 | test | Cc1nn(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,668 | 5,352 | 0.06096 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.130001 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"c1ccc(C2CNc3cocc3O2)nc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"COc1cc(OC)c2cnc3ccc1n32",
"CC(=O)On1cnc(-c2ccccc2)c1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
... | [
0.13000118732452393,
0.1254906952381134,
0.12509654462337494,
0.1236782819032669,
0.12245673686265945,
0.12190642952919006,
0.11767953634262085,
0.11749293655157089,
0.11712397634983063,
0.11555416882038116,
0.1152651458978653,
0.11522254347801208,
0.1145000085234642,
0.11376145482063293,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,850 | test | Cc1nn(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,256 | 5,352 | 0.085918 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.159181 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1cccc(C(=O)n2c... | [
0.15918096899986267,
0.15598390996456146,
0.15453897416591644,
0.15375876426696777,
0.15357422828674316,
0.15282568335533142,
0.15282532572746277,
0.15254171192646027,
0.15179456770420074,
0.15131820738315582,
0.15130990743637085,
0.14991901814937592,
0.14991743862628937,
0.149864688515663... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,851 | test | Cc1nn(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,571 | 5,352 | 0.099559 | Oc1occc1C=NCc1ccccn1 | 0.19128 | [
"Oc1occc1C=NCc1ccccn1",
"Oc1occc1C=NCc1cccnc1",
"COc1ccccc1C(=O)n1cccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1ccnc1",
"Cn1nccc1C(=O)C=Cc1ccco1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CN(O)C(=O)c1cc2ccccc2cn1",
"COc1cccc(C(=O)n2ccnc2)c1",
... | [
0.19128045439720154,
0.1837385594844818,
0.18169111013412476,
0.18070054054260254,
0.17979948222637177,
0.17967471480369568,
0.1786852777004242,
0.17862051725387573,
0.1779165416955948,
0.17781248688697815,
0.17744958400726318,
0.1761169135570526,
0.17561288177967072,
0.17508754134178162,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,852 | test | Cc1nn(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,642 | 5,352 | 0.061819 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.130832 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"c1ccc(C2CNc3cocc3O2)nc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"COc1cc(OC)c2cnc3ccc1n32",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"CC(=O)On1cnc(-c2ccccc2)c1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
... | [
0.13083243370056152,
0.12665092945098877,
0.12504203617572784,
0.12320385873317719,
0.12283463776111603,
0.12120366841554642,
0.11838772892951965,
0.11832518875598907,
0.11710010468959808,
0.11645247042179108,
0.11631020158529282,
0.11546596884727478,
0.11409138143062592,
0.113603159785270... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,853 | test | Cc1nn(-c2ccccc2)cc1C(=O)O | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,311 | 5,352 | 0.084906 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.159 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccccc1C(=O)n1cccn1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"CC(=O)Nc1ccc2ncc(... | [
0.1590002477169037,
0.1555766761302948,
0.15430490672588348,
0.15358324348926544,
0.1531459093093872,
0.15285557508468628,
0.15253549814224243,
0.15252737700939178,
0.1511894315481186,
0.1511002779006958,
0.15107020735740662,
0.14970728754997253,
0.14966124296188354,
0.14966031908988953,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,854 | test | O=C(O)Cc1nn(-c2ccccc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,503 | 5,353 | 0.072224 | Cc1ccc2nc3n(c(=O)c2c1)OCC3 | 0.151464 | [
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1nc2ncccc2cc1CC(=O)O",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1nc2ccccc2nc1CC(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1nc2ccccn2c1C=CC(=O)O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"Cc1ccc2cnc(... | [
0.15146446228027344,
0.14964473247528076,
0.14945648610591888,
0.1484569013118744,
0.14763407409191132,
0.14756882190704346,
0.14665810763835907,
0.14617246389389038,
0.14584781229496002,
0.14583981037139893,
0.14521163702011108,
0.1444401741027832,
0.14401692152023315,
0.1437825709581375,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,855 | test | O=C(O)Cc1nn(-c2ccccc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,350 | 5,353 | 0.052724 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.129808 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC(C(=O)O)c1ncc2ccccc2n1",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"NC(C(=O)O)c1cnc2ccccc2c1",
"Cc1ccc(C(... | [
0.1298079788684845,
0.128033846616745,
0.12425986677408218,
0.12302365899085999,
0.12287557125091553,
0.12253914028406143,
0.12240945547819138,
0.1212177574634552,
0.12117943167686462,
0.11961798369884491,
0.11950798332691193,
0.11851895600557327,
0.11817535758018494,
0.1181623637676239,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,856 | test | O=C(O)Cc1nn(-c2ccccc2)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,807 | 5,353 | 0.071993 | CNc1cc2ccccc2nc1C(=O)O | 0.154469 | [
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=CC(=O)NCc1nc2ccccc2o1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1c... | [
0.15446946024894714,
0.15399563312530518,
0.1534944474697113,
0.15328097343444824,
0.15163543820381165,
0.15145832300186157,
0.15123283863067627,
0.1512264460325241,
0.14972896873950958,
0.14815545082092285,
0.1479649394750595,
0.14671644568443298,
0.1464807391166687,
0.14599940180778503,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,857 | test | O=C(O)Cc1nn(-c2ccccc2)cc1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 3,523 | 5,353 | 0.035708 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.104738 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"O=C1CCN(c2nc3ccccc3o2)C1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"O=c1[nH]c2cc3c(cc2[nH]c1=O)CCC3",
"O=c1[nH]nc(C2(c3cccc... | [
0.10473766922950745,
0.10333037376403809,
0.1015080064535141,
0.10115304589271545,
0.09954075515270233,
0.0991794764995575,
0.09901363402605057,
0.09847848117351532,
0.09825609624385834,
0.09809945523738861,
0.09797592461109161,
0.09791043400764465,
0.09761393815279007,
0.0973934680223465,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,858 | test | O=C(O)Cc1nn(-c2ccccc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,412 | 5,353 | 0.033549 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.101987 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"O=C1CCN(c2nc3ccccc3o2)C1",
"C=Cc1cnc2[nH]c(C(=O)OC... | [
0.10198681801557541,
0.10064683109521866,
0.09916159510612488,
0.09906530380249023,
0.09757324308156967,
0.0971333235502243,
0.09687156975269318,
0.09675104916095734,
0.09669984877109528,
0.09612520039081573,
0.0955684706568718,
0.09517913311719894,
0.09511703252792358,
0.09490306675434113... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,859 | test | O=C(O)Cc1nn(-c2ccccc2)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,807 | 5,353 | 0.071988 | CNc1cc2ccccc2nc1C(=O)O | 0.154465 | [
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=CC(=O)NCc1nc2ccccc2o1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1c... | [
0.1544646918773651,
0.15399083495140076,
0.15348930656909943,
0.1532752513885498,
0.15163016319274902,
0.15145345032215118,
0.1512274146080017,
0.1512201726436615,
0.14972321689128876,
0.1481497436761856,
0.14795953035354614,
0.14671015739440918,
0.14647525548934937,
0.14599603414535522,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,860 | test | O=C(O)Cc1nn(-c2ccccc2)cc1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 3,519 | 5,353 | 0.035725 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.104729 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"O=C1CCN(c2nc3ccccc3o2)C1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"O=c1[nH]c2cc3c(cc2[nH]c1=O)CCC3",
"O=c1[nH]nc(C2(c3cccc... | [
0.10472923517227173,
0.10332752764225006,
0.10150130838155746,
0.10114721953868866,
0.09959740936756134,
0.09921462833881378,
0.09905477613210678,
0.09851456433534622,
0.09825990349054337,
0.09814903140068054,
0.09798656404018402,
0.09791021049022675,
0.0976182371377945,
0.0973993465304374... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,861 | test | O=C(O)Cc1nn(-c2ccccc2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,481 | 5,353 | 0.033963 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.102481 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"O=C1CCN(c2nc3ccccc3o2)C1",
"C=Cc1cnc2[nH]c(C(=O)OC... | [
0.1024811863899231,
0.10105162113904953,
0.09918330609798431,
0.09872761368751526,
0.09855490922927856,
0.0984034389257431,
0.09771402180194855,
0.09727386385202408,
0.09718617796897888,
0.09603621065616608,
0.09601673483848572,
0.09539519250392914,
0.0949823260307312,
0.09497584402561188,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,862 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,057 | 5,352 | 0.05933 | Cc1ccc2nc3n(c(=O)c2c1)OCC3 | 0.146781 | [
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"CC(C(=O)O)c1ncc2ccccc2n1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"Cc1nc2ccccc2nc1CC(=O)O",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"NC(C(=O)O)... | [
0.14678063988685608,
0.1437612920999527,
0.14278671145439148,
0.14106765389442444,
0.1409813016653061,
0.14083385467529297,
0.14082704484462738,
0.1407732367515564,
0.13962528109550476,
0.13950969278812408,
0.1390915811061859,
0.13867910206317902,
0.13864099979400635,
0.13860170543193817,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,863 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,975 | 5,352 | 0.059564 | O=CC1(c2ccc3nc[nH]c3c2)COC1 | 0.127444 | [
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"CC(C(=O)O)c1cc2ccccc2nn1",
"NC(C(=... | [
0.12744355201721191,
0.12632188200950623,
0.12462905049324036,
0.12326604127883911,
0.12311092019081116,
0.12290176004171371,
0.12280862033367157,
0.12261784076690674,
0.12199556082487106,
0.12118284404277802,
0.1207982525229454,
0.11851935088634491,
0.11808129400014877,
0.1177064478397369... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,864 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 4,213 | 5,352 | 0.052894 | CNc1cc2ccccc2nc1C(=O)O | 0.14137 | [
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"Cc1nc2ccccc2nc1CC(=O)O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc2[... | [
0.14136990904808044,
0.1401989758014679,
0.13862009346485138,
0.13743606209754944,
0.13640671968460083,
0.13602972030639648,
0.13560563325881958,
0.1352768987417221,
0.13520662486553192,
0.1351921558380127,
0.1347428858280182,
0.13364577293395996,
0.1328824907541275,
0.1327790915966034,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,865 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 630 | 5,352 | 0.082635 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.130866 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"O=c1[nH]c(C2(c3ccccc3)CC2)no1",
"COc1cc(OC)c2cnc3ccc1n32",
"O=c1[nH]c(C2Cc3ccccc3C2)no1"... | [
0.13086581230163574,
0.12464939057826996,
0.12160903215408325,
0.12097859382629395,
0.11868766695261002,
0.1182069256901741,
0.1180102601647377,
0.11565053462982178,
0.11510954797267914,
0.11494643241167068,
0.11491385102272034,
0.11342470347881317,
0.11331568658351898,
0.1126406341791153,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,866 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,877 | 5,352 | 0.025564 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.114723 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC(C(=O)O)c1ncc2ccccc2n1",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CC(=O)c1nc2ccccn2c1C(C)=O",
"NC(C(=O)O)c1cnc2ccccc2c1",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"Cc1cc2n... | [
0.1147233098745346,
0.1077573299407959,
0.10697057843208313,
0.10543539375066757,
0.10419703274965286,
0.10371565818786621,
0.10324633121490479,
0.1032346785068512,
0.10244932770729065,
0.10219056904315948,
0.1021571010351181,
0.10210993885993958,
0.10106153786182404,
0.10042226314544678,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,867 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 4,217 | 5,352 | 0.052597 | CNc1cc2ccccc2nc1C(=O)O | 0.140986 | [
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"Cc1nc2ccccc2nc1CC(=O)O",
"NC(C(=O)O)c1cc2ccccc2cn1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc2[... | [
0.1409858763217926,
0.13981394469738007,
0.13826672732830048,
0.1371152698993683,
0.13613399863243103,
0.1356857568025589,
0.13522566854953766,
0.13500231504440308,
0.13490432500839233,
0.1348385214805603,
0.1344820261001587,
0.13314810395240784,
0.1324356645345688,
0.13230736553668976,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,868 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 642 | 5,352 | 0.082196 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.130504 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"O=c1[nH]c(C2(c3ccccc3)CC2)no1",
"O=C(c1ccc2[nH]c(=O)[nH]c2c1)C1CC1",
"COc1cc(OC)c2cnc3cc... | [
0.13050387799739838,
0.12426137924194336,
0.12154166400432587,
0.12089947611093521,
0.11946898698806763,
0.11811518669128418,
0.1177077442407608,
0.11558932065963745,
0.11472690105438232,
0.1146678477525711,
0.11457133293151855,
0.11328234523534775,
0.11324763298034668,
0.11312121152877808... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,869 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,870 | 5,352 | 0.025938 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.114769 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC(C(=O)O)c1ncc2ccccc2n1",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"CC(=O)c1nc2ccccn2c1C(C)=O",
"NC(C(=O)O)c1cnc2ccccc2c1",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"Cc1cc2n... | [
0.1147686168551445,
0.10787548124790192,
0.10703790187835693,
0.10548096895217896,
0.10425476729869843,
0.1036224216222763,
0.10335079580545425,
0.10312346369028091,
0.10248234868049622,
0.10229288041591644,
0.10225234925746918,
0.1021801233291626,
0.10108662396669388,
0.10049957782030106,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,870 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 3,642 | 5,352 | 0.017869 | COc1ccc2c(c1)OCn1ccnc1-2 | 0.119037 | [
"COc1ccc2c(c1)OCn1ccnc1-2",
"OCc1cn2c(n1)COc1ccccc1-2",
"CN1C(=O)c2ccoc2C2CC(C#N)C21",
"CN1C(=O)c2occc2C2CC(C#N)C21",
"COc1ccc2c(c1)OCc1cn[nH]c1-2",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"O=C1CN2C(=O)CC2=C2C=CC=CC2N1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"Oc1ccc2c(c1)OCCn1ccnc1-2",... | [
0.11903741955757141,
0.10190713405609131,
0.095380499958992,
0.09416353702545166,
0.0937197133898735,
0.09354283660650253,
0.0932721495628357,
0.0907217413187027,
0.09007970988750458,
0.08999703079462051,
0.08921081572771072,
0.08905750513076782,
0.08865910768508911,
0.08817820250988007,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,871 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 3,701 | 5,352 | 0.017033 | COc1ccc2c(c1)OCn1ccnc1-2 | 0.115683 | [
"COc1ccc2c(c1)OCn1ccnc1-2",
"OCc1cn2c(n1)COc1ccccc1-2",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"COc1ccc2c(c1)OCc1cn[nH]c1-2",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CN1C(=O)c2ccoc2C2CC(C#N)C21",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"CN1C(=O)c2occc2C2CC(C#N)C21",
"c1ccc(C2CNc3cocc3O2)nc1",
"Oc... | [
0.11568296700716019,
0.1006116196513176,
0.09199842065572739,
0.09115429222583771,
0.09113673865795135,
0.09063275158405304,
0.0893014594912529,
0.08851871639490128,
0.08763730525970459,
0.08679382503032684,
0.0867619514465332,
0.08637691289186478,
0.08625265955924988,
0.086096853017807,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,872 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+NH4]+ | null | null | 220.10805 | 60 | null | null | 3,547 | 5,352 | 0.065683 | Oc1occc1C=NCc1ccccn1 | 0.137585 | [
"Oc1occc1C=NCc1ccccn1",
"Oc1occc1C=NCc1cccnc1",
"CON1c2ccccc2C=C(C#N)C1O",
"COc1cc2ncccc2cc1C(N)=O",
"COC(=O)C#Cc1ccc2c(c1)NCN2",
"COc1ccc2ncccc2c1C(N)=O",
"N#CC(NCc1ccco1)c1ccco1",
"COc1cc2ccncc2cc1C(N)=O",
"COc1cc2cccnc2cc1C(N)=O",
"Cc1ncc(C#N)cc1C(=O)OC1CC1",
"N#CC(=O)Nc1ccc2c(c1)CCCO2",
"C... | [
0.13758526742458344,
0.13225659728050232,
0.13075308501720428,
0.13018497824668884,
0.12919585406780243,
0.12909728288650513,
0.1288180947303772,
0.12878243625164032,
0.12836483120918274,
0.12828274071216583,
0.12824654579162598,
0.1280617117881775,
0.1280122697353363,
0.12752434611320496,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,873 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+NH4]+ | null | null | 220.10805 | 30 | null | null | 4,107 | 5,352 | 0.040264 | CNOC(=O)c1ccc2ncccc2c1 | 0.120121 | [
"CNOC(=O)c1ccc2ncccc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"NC(=O)C(=O)Cn1cc2ccccc2c1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"O=C=NCc1ccc2c(c1)NC(=O)CC2",
"NC(=O)Cc1ccc2ccccn2c1=O",
"C=CC(=O)Nc1cccc2c1C(=O)NC2",
"NC(C(=O)O... | [
0.12012116611003876,
0.11760580539703369,
0.10723604261875153,
0.10653240978717804,
0.1062413677573204,
0.10528197884559631,
0.10506564378738403,
0.10480670630931854,
0.10427486896514893,
0.1041107326745987,
0.10320642590522766,
0.10198716819286346,
0.1019459068775177,
0.10189120471477509,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,874 | test | O=C(O)Cc1ccc(-n2cccn2)cc1 | [M+NH4]+ | null | null | 220.10805 | 20 | null | null | 3,684 | 5,352 | -0.005335 | CC(=O)Nn1cc(C=O)c2ccccc21 | 0.085944 | [
"CC(=O)Nn1cc(C=O)c2ccccc21",
"CC1=CC(C(=O)O)=NNc2ccccc21",
"COc1ccc2c(c1)OCn1ccnc1-2",
"OCc1nc2c([nH]1)COc1ccccc1-2",
"COc1cc(OC)c2cnc3ccc1n32",
"OCc1cn2c(n1)COc1ccccc1-2",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=Cc1ccc2nc3n(c2c1)CCOC3",
"O=C1NC(=O)N2CC3CC=CC=C3C=C12",
"Cc1cnc(C(=O)NO)c2ccccc12",
"O=CC... | [
0.0859435498714447,
0.08520669490098953,
0.07706917822360992,
0.07653079926967621,
0.07501216232776642,
0.07440359890460968,
0.0739719346165657,
0.07253657281398773,
0.07245064526796341,
0.0715242549777031,
0.06964164227247238,
0.0694950744509697,
0.06842824816703796,
0.06840646266937256,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,875 | test | O=C(O)Cc1c(-c2ccccc2)[nH]nc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,672 | 5,353 | 0.09618 | C=C(C(=O)OC)c1ccc2nc[nH]c2c1 | 0.167656 | [
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"COc1cccc(C(=O)n2ccnc2)c1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1nc2ncccc2cc1CC(=O)O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"C=C(C(=O)O)c1ccc2c(c1)ncn2C",
"C=C(C)C(... | [
0.16765561699867249,
0.16716985404491425,
0.1634802222251892,
0.1633463203907013,
0.16283346712589264,
0.16245432198047638,
0.1614392250776291,
0.1613798290491104,
0.16128218173980713,
0.1612069010734558,
0.1611313372850418,
0.161124587059021,
0.16092722117900848,
0.1606825590133667,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,876 | test | O=C(O)Cc1c(-c2ccccc2)[nH]nc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,276 | 5,353 | 0.065322 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.12677 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"NC(C(=O)O)c1cnc2ccccc2c1",
"Cc1cc... | [
0.12676985561847687,
0.12337036430835724,
0.12073469907045364,
0.12056118994951248,
0.12048041820526123,
0.12036500871181488,
0.1188497245311737,
0.11789393424987793,
0.11783827096223831,
0.11748778074979782,
0.11725173890590668,
0.11632776260375977,
0.11531727015972137,
0.1152826994657516... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,877 | test | O=C(O)Cc1c(-c2ccccc2)[nH]nc1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 2,083 | 5,353 | 0.046023 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.101251 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"CC(C(=O)O)c1cnc2ccccc2n1",
"C=C... | [
0.10125085711479187,
0.10056298971176147,
0.09973865747451782,
0.09744752943515778,
0.09674353152513504,
0.09668266028165817,
0.09664326906204224,
0.09627217799425125,
0.09466414153575897,
0.09402620792388916,
0.09393081068992615,
0.09390219300985336,
0.09381110221147537,
0.093128666281700... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,878 | test | O=C(O)Cc1c(-c2ccccc2)[nH]nc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,142 | 5,353 | 0.080495 | CNc1cc2ccccc2nc1C(=O)O | 0.157458 | [
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1nc2ccccc2nc1CC(=O)O",
"CC(=O)Nc1ccc2[nH]ccc(=O)c2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
... | [
0.15745754539966583,
0.15575189888477325,
0.15463143587112427,
0.1530633568763733,
0.15289224684238434,
0.1523308902978897,
0.1521795690059662,
0.15176235139369965,
0.15077054500579834,
0.15019653737545013,
0.149612694978714,
0.14958088099956512,
0.1493762582540512,
0.14916062355041504,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,879 | test | O=C(O)Cc1c(-c2ccccc2)[nH]nc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,592 | 5,353 | 0.066554 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.123476 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=c1[nH]c(C2(c3ccccc3)CC2)no1",
"O=C1CCN(c2nc3ccccc3o2)C1",
"NC(C(=O)O)c1cc2ccccc2cn1",
... | [
0.1234758272767067,
0.11997702717781067,
0.11803247034549713,
0.11603423953056335,
0.11528503894805908,
0.1124655157327652,
0.11223571002483368,
0.11138345301151276,
0.11133554577827454,
0.11131799221038818,
0.11118030548095703,
0.11053524911403656,
0.10987299680709839,
0.10946699976921082... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,880 | test | O=C(O)Cc1c(-c2ccccc2)[nH]nc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,574 | 5,353 | 0.063293 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.129948 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"Cc1ccc2nc3n(c(=O)c2c1)CCO3",
"CC(... | [
0.12994757294654846,
0.12618649005889893,
0.12423713505268097,
0.124068483710289,
0.12283133715391159,
0.1224876418709755,
0.1222321093082428,
0.12158850580453873,
0.12130928784608841,
0.12084165215492249,
0.1207752600312233,
0.12049294263124466,
0.12010442465543747,
0.12008823454380035,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,881 | test | O=C(O)Cc1c(-c2ccccc2)[nH]nc1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 2,073 | 5,353 | 0.046255 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.101286 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
... | [
0.10128620266914368,
0.10059396177530289,
0.09940990805625916,
0.09746646136045456,
0.09685073792934418,
0.09661369025707245,
0.09661338478326797,
0.09642674773931503,
0.09475921094417572,
0.09428656101226807,
0.09400667250156403,
0.09396377950906754,
0.09390385448932648,
0.093494124710559... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,882 | test | O=C(O)Cc1c(-c2ccccc2)[nH]nc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,117 | 5,353 | 0.08083 | CNc1cc2ccccc2nc1C(=O)O | 0.157429 | [
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1nc2ccccc2nc1CC(=O)O",
"CC(=O)Nc1ccc2[nH]ccc(=O)c2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
... | [
0.1574290692806244,
0.15559840202331543,
0.15465311706066132,
0.1530824601650238,
0.1527213752269745,
0.15252047777175903,
0.15223343670368195,
0.15172943472862244,
0.15070579946041107,
0.14997340738773346,
0.14966043829917908,
0.14962545037269592,
0.14928647875785828,
0.1490381956100464,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,883 | test | O=C(O)Cc1c(-c2ccccc2)[nH]nc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,611 | 5,353 | 0.065589 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.122474 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"O=c1[nH]c(C2(c3ccccc3)CC2)no1",
"O=C1CCN(c2nc3ccccc3o2)C1",
... | [
0.12247353792190552,
0.11872193962335587,
0.11779414862394333,
0.11557049304246902,
0.11449600756168365,
0.11408734321594238,
0.11198051273822784,
0.11132074147462845,
0.11108604073524475,
0.11093664169311523,
0.11082495748996735,
0.11012488603591919,
0.10967983305454254,
0.109128892421722... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,884 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,011 | 5,353 | 0.097214 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.155017 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1nc2ncccc2cc1CC(=O)O",
"C1=C(c2cc... | [
0.15501706302165985,
0.1482696533203125,
0.14739997684955597,
0.1466394066810608,
0.1465950608253479,
0.1463170349597931,
0.14628417789936066,
0.14617305994033813,
0.14483824372291565,
0.14437174797058105,
0.14421376585960388,
0.1431823968887329,
0.14316809177398682,
0.14287719130516052,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,885 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 959 | 5,353 | 0.11937 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.164369 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"c1ccc(C2CNc3cocc3O2)nc1",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"O=C1CN2C(=O)CC2=C2C=CC=CC2N1",
"c1cncc(C2CNc3cocc3O2)c1",
"C1=CC2OC3(Cc4cn[nH]c4C3)OC2=C1",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"... | [
0.16436949372291565,
0.16224774718284607,
0.15983080863952637,
0.1582593321800232,
0.1579839289188385,
0.1569046974182129,
0.15583747625350952,
0.15557053685188293,
0.15506698191165924,
0.15479706227779388,
0.1539907157421112,
0.15311545133590698,
0.1526528298854828,
0.1521580070257187,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,886 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 4,128 | 5,353 | 0.094312 | COc1ccc(C(=O)n2cccn2)cc1 | 0.18291 | [
"COc1ccc(C(=O)n2cccn2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccccc1C(=O)n1cccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Oc1occc1C=NCc1ccccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)ON=Cc1ccc2cc[nH]c... | [
0.18290996551513672,
0.1826629489660263,
0.18222008645534515,
0.1819998174905777,
0.18174034357070923,
0.18133629858493805,
0.18127138912677765,
0.18066449463367462,
0.18042513728141785,
0.17963987588882446,
0.17918413877487183,
0.17863017320632935,
0.17831991612911224,
0.1783141940832138,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,887 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,840 | 5,353 | 0.074973 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.139397 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"c1ccc(C2CNc3cocc3O2)nc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(... | [
0.13939669728279114,
0.1370733082294464,
0.13673922419548035,
0.1346779763698578,
0.13350287079811096,
0.13307610154151917,
0.13114073872566223,
0.13088972866535187,
0.13079749047756195,
0.13040204346179962,
0.12989641726016998,
0.12886857986450195,
0.12802982330322266,
0.12801715731620789... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,888 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,627 | 5,353 | 0.080581 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.157937 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"CN=CC(C=O)c1nc2ccccc2o1",
"C=CC(=O)O... | [
0.15793666243553162,
0.15652434527873993,
0.15483558177947998,
0.15284018218517303,
0.15282142162322998,
0.15223807096481323,
0.1512296050786972,
0.15103892982006073,
0.15070104598999023,
0.14895099401474,
0.1487632840871811,
0.14869800209999084,
0.14851127564907074,
0.1484350562095642,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,889 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 4,154 | 5,353 | 0.093791 | COc1ccc(C(=O)n2cccn2)cc1 | 0.18304 | [
"COc1ccc(C(=O)n2cccn2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccccc1C(=O)n1cccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"Oc1occc1C=NCc1ccccn1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)ON=Cc1ccc2cc[nH]c... | [
0.18304042518138885,
0.1828474998474121,
0.18241792917251587,
0.18192458152770996,
0.18184581398963928,
0.181196391582489,
0.18118011951446533,
0.180921271443367,
0.18055391311645508,
0.17992591857910156,
0.17921890318393707,
0.1789664328098297,
0.17826446890830994,
0.17810440063476562,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,890 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,342 | 5,353 | 0.063426 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.137311 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"O=C(O)CCc1cc... | [
0.13731113076210022,
0.13503387570381165,
0.13467195630073547,
0.13244599103927612,
0.1305742710828781,
0.12955757975578308,
0.12936460971832275,
0.12832129001617432,
0.12790939211845398,
0.1275961697101593,
0.1274188756942749,
0.12738072872161865,
0.127375990152359,
0.12665581703186035,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,891 | test | Cc1nn(-c2cccc(C(=O)O)c2)cc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,688 | 5,353 | 0.079559 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.157329 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"CN=CC(... | [
0.15732868015766144,
0.1561727374792099,
0.1539486050605774,
0.15269765257835388,
0.15231801569461823,
0.1517091989517212,
0.15067128837108612,
0.1505841314792633,
0.1501220464706421,
0.14860205352306366,
0.14833685755729675,
0.1481972634792328,
0.14818447828292847,
0.14806973934173584,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,892 | test | O=C(O)C(c1ccccc1)n1cccn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,462 | 5,352 | 0.138613 | C=CC(=O)NCc1nc2ccccc2o1 | 0.19214 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"Oc1occc1C=NCc1ccccn1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"Oc1occc1C=NCc1cccnc1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"COc1ccccc1C(=O)n1cccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccccc1C(=O)n1ccnc1",
"O=CCNC(=O)c1cc2ccccc2[nH]1",
"C=CCn1ccnc1C(=O)c1ccco1",
"C=C(C(=O)OC)c1ccc2nc[... | [
0.1921398639678955,
0.1915913224220276,
0.18923890590667725,
0.18604986369609833,
0.18493883311748505,
0.1849237084388733,
0.18432164192199707,
0.18425032496452332,
0.1840287446975708,
0.18321651220321655,
0.182853564620018,
0.1823626458644867,
0.18226565420627594,
0.1821809709072113,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,893 | test | O=C(O)C(c1ccccc1)n1cccn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,143 | 5,352 | 0.14089 | C=CC(=O)NCc1nc2ccccc2o1 | 0.1903 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"Oc1occc1C=NCc1ccccn1",
"COc1ccccc1C(=O)n1cccn1",
"COc1cccc(C(=O)n2ccnc2)c1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccccc1C(=O)n1ccnc1",
"COc1cccc(C(=O)n2cccn2)c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1ccc(C(=O)n2cccn2)cc1",
"O=CCNC(=O)c1cc2ccccc... | [
0.1902998685836792,
0.18506327271461487,
0.18470275402069092,
0.18352602422237396,
0.18350064754486084,
0.1825307160615921,
0.1822463870048523,
0.1820933222770691,
0.18169128894805908,
0.18167823553085327,
0.18130363523960114,
0.18097680807113647,
0.18093596398830414,
0.18083804845809937,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,894 | test | O=C(O)C(c1ccccc1)n1cccn1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,211 | 5,352 | 0.131858 | Oc1occc1C=NCc1ccccn1 | 0.19954 | [
"Oc1occc1C=NCc1ccccn1",
"Oc1occc1C=NCc1cccnc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1cccn1",
"O=CCNC(=O)c1cc2ccccc2[nH]1",
"N#CC(=Cc1ccco1)C(=O)NC1CC1",
"C=CCn1ccnc1C(=O)c1ccco1",
"COc1ccccc1C(=O)n1ccnc1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"N#CCC(=O)Nc1ccc2c(c1)CCO2",
"N#Cc1cccnc1OCC1CC(=O)C... | [
0.19954006373882294,
0.1917009949684143,
0.18997544050216675,
0.18739068508148193,
0.18524423241615295,
0.18480831384658813,
0.18405428528785706,
0.18271483480930328,
0.1818055808544159,
0.18112830817699432,
0.18073433637619019,
0.18021094799041748,
0.1800972819328308,
0.1799330711364746,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,895 | test | O=C(O)C(c1ccccc1)n1cccn1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 948 | 5,352 | 0.144348 | C=CC(=O)NCc1nc2ccccc2o1 | 0.18573 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"O=C(c1ccccc1)C(O)n1cccn1",
"O=C(Cc1ccc(O)cc1)n1ccnc1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1cccc(C(=O)n2ccnc2)c1",
"O=... | [
0.185730442404747,
0.183082714676857,
0.18287451565265656,
0.1816723346710205,
0.18082427978515625,
0.18047064542770386,
0.18006473779678345,
0.1795385181903839,
0.1795366257429123,
0.17919616401195526,
0.17793256044387817,
0.17787930369377136,
0.1774812638759613,
0.17743365466594696,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,896 | test | O=C(O)C(c1ccccc1)n1cccn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,565 | 5,352 | 0.135915 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.180889 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"NC(=O)Cc1cnc2ccc(O)cc2c1",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"Cc1[nH]c2ccccc2c1C(=O)C(N)=O",
"C=C(NC=O)c1cc2cc[nH]c2cc1O",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"C=C(NC=O)c1ccc2[nH]c(O)cc2c... | [
0.18088939785957336,
0.17803791165351868,
0.17704562842845917,
0.17636620998382568,
0.17599014937877655,
0.17559126019477844,
0.1755286157131195,
0.17540815472602844,
0.17534705996513367,
0.17507335543632507,
0.17499861121177673,
0.1740468293428421,
0.1736760288476944,
0.17319540679454803,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,897 | test | O=C(O)C(c1ccccc1)n1cccn1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,177 | 5,352 | 0.132518 | Oc1occc1C=NCc1ccccn1 | 0.199826 | [
"Oc1occc1C=NCc1ccccn1",
"Oc1occc1C=NCc1cccnc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1ccccc1C(=O)n1cccn1",
"O=CCNC(=O)c1cc2ccccc2[nH]1",
"N#CC(=Cc1ccco1)C(=O)NC1CC1",
"C=CCn1ccnc1C(=O)c1ccco1",
"COc1ccccc1C(=O)n1ccnc1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"N#CCC(=O)Nc1ccc2c(c1)CCO2",
"N#Cc1cccnc1OCC1CC(=O)C... | [
0.19982567429542542,
0.19194671511650085,
0.19015181064605713,
0.18730959296226501,
0.18571561574935913,
0.18509699404239655,
0.18433494865894318,
0.1827208697795868,
0.18220745027065277,
0.18152981996536255,
0.18108229339122772,
0.18034029006958008,
0.18025687336921692,
0.1802121698856353... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,898 | test | O=C(O)C(c1ccccc1)n1cccn1 | [M+H]+ | null | null | 203.0815 | 30 | null | null | 856 | 5,352 | 0.144371 | C=CC(=O)NCc1nc2ccccc2o1 | 0.18403 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"O=C(c1ccccc1)C(O)n1cccn1",
"O=C(Cc1ccc(O)cc1)n1ccnc1",
"CNc1cc2ccccc2nc1C(=O)O",
"O=C(O)NCc1ccc2ccccc2n1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"O=CC... | [
0.18403001129627228,
0.18086116015911102,
0.18082846701145172,
0.17996510863304138,
0.17888964712619781,
0.17873290181159973,
0.17804136872291565,
0.17756521701812744,
0.17733709514141083,
0.17727433145046234,
0.1770608276128769,
0.17696912586688995,
0.17693325877189636,
0.1764770746231079... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,899 | test | O=C(O)C(c1ccccc1)n1cccn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,301 | 5,352 | 0.135111 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.175001 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"NC(=O)Cc1cnc2ccc(O)cc2c1",
"C=C(NC=O)c1cc2cc[nH]c2cc1O",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"C=C(NC=O)c1ccc2[nH]c(O)cc2c1",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"Cc1[nH]c2ccccc2c1C(=O)C(N)=O",
"C=C(NC=O)c1cc2c(O)cccc2... | [
0.17500102519989014,
0.1738903522491455,
0.17238104343414307,
0.17174062132835388,
0.17137667536735535,
0.1713247001171112,
0.17110927402973175,
0.1707298904657364,
0.17024745047092438,
0.17005154490470886,
0.1696854531764984,
0.16935639083385468,
0.16911570727825165,
0.16820776462554932,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,900 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 3,886 | 5,352 | 0.068175 | Cc1ccc2nc3n(c(=O)c2c1)OCC3 | 0.139488 | [
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1ccc2cnc(=O)n(C)c(=O)c2c1",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"Cc1cc2c(N)nccc2cc1C(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"Cc1nc2ncccc2cc1CC(=O)O",
"NC(C(=O)O)c1cc2ccccc2cn1",
"Cc1cc... | [
0.13948825001716614,
0.13926288485527039,
0.1391010582447052,
0.1383361518383026,
0.13804827630519867,
0.13789628446102142,
0.13739749789237976,
0.13719290494918823,
0.13684134185314178,
0.13647833466529846,
0.13637591898441315,
0.13583657145500183,
0.1353798359632492,
0.1348479837179184,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,901 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 3,606 | 5,352 | 0.072795 | Cc1ccc2cnc(=O)n(C)c(=O)c2c1 | 0.136874 | [
"Cc1ccc2cnc(=O)n(C)c(=O)c2c1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"NC(C(=O)O)c1cc2ccccc2cn1",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1cc2c(N)nccc2cc1C(=O)O",
"Cc1nc2ncccc2cc1CC(=O)O",
"Cc1cc2ncc(C(=O)O)nc2cc1C",
"CC(=O... | [
0.1368744671344757,
0.13653169572353363,
0.13635775446891785,
0.13510900735855103,
0.13496652245521545,
0.1344241201877594,
0.13398517668247223,
0.1337125152349472,
0.13325759768486023,
0.13315175473690033,
0.13249638676643372,
0.13222655653953552,
0.1320730298757553,
0.13182684779167175,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,902 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 1,416 | 5,352 | 0.115707 | C=C(C(=O)OC)c1ccc2nc[nH]c2c1 | 0.162218 | [
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=C(C(=O)O)c1ccc2c(c1)ncn2C",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
"C=CC(=O)NCc1nc2ccccc2o1",
"C=C(NC=O)c1cc2cc[nH]c2cc1O",
"CC(=O)c1nc2ccccc2c(=O)n1C",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"C=C(NC=O)c1ccc2[nH]ccc2c1O",
"NC(=O)Cc1cnc2ccc(O)cc2c1",... | [
0.16221831738948822,
0.15807650983333588,
0.15757331252098083,
0.1566184163093567,
0.15608055889606476,
0.15606006979942322,
0.1560574322938919,
0.15591596066951752,
0.15519022941589355,
0.15516170859336853,
0.15511798858642578,
0.15479128062725067,
0.15469352900981903,
0.15433138608932495... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,903 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 2,372 | 5,352 | 0.08254 | NC(=O)Nc1ccc2c(O)cccc2c1 | 0.135103 | [
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"CCCC(=O)c1ccc2c(c1)=NC(=O)N=2",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(=O)C(O)c1ccc2ncccc2c1",
"O=C(O)C1(c2ccc3nc[nH]c3c2)CC1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"... | [
0.13510313630104065,
0.13215851783752441,
0.12868821620941162,
0.12653043866157532,
0.1250091791152954,
0.12472638487815857,
0.12394862622022629,
0.12359274923801422,
0.123445525765419,
0.12343111634254456,
0.12329557538032532,
0.1228858232498169,
0.12255789339542389,
0.12212228775024414,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,904 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H-H2O]+ | null | null | 185.07094 | 45 | null | null | 3,440 | 5,352 | 0.061574 | Cc1ccc(C(=O)n2[nH]ccc2=O)cc1 | 0.139298 | [
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1nc2ccccc2nc1CC(=O)O",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(=O)c1nc2ccccc2c(=O)n1C",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"Cc1ccc2cnc(=O)n(C)c(=O)c2c1",
"C... | [
0.1392984688282013,
0.13670384883880615,
0.13626183569431305,
0.1359548270702362,
0.13556349277496338,
0.13549983501434326,
0.13523420691490173,
0.1352032721042633,
0.1342933177947998,
0.13391008973121643,
0.1337454915046692,
0.13279248774051666,
0.13269241154193878,
0.13260290026664734,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,905 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H-H2O]+ | null | null | 185.07094 | 60 | null | null | 1,481 | 5,352 | 0.115861 | C=C(C(=O)OC)c1ccc2nc[nH]c2c1 | 0.16321 | [
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=C(C(=O)O)c1ccc2c(c1)ncn2C",
"C=C(NC=O)c1ccc2cc[nH]c2c1O",
"C=CC(O)c1nc2ccccc2[nH]c1=O",
"C=C(NC=O)c1cc2cc[nH]c2cc1O",
"CC(=O)c1nc2ccccc2c(=O)n1C",
"C=CC(=O)NCc1nc2ccccc2o1",
"Cc1ccc2cnc(=O)n(C)c(=O)c2c1",
"NC(=O)Cc1cnc2ccc(O)cc2c1"... | [
0.1632099747657776,
0.15889716148376465,
0.1585976481437683,
0.1576404720544815,
0.15725037455558777,
0.15689995884895325,
0.15686851739883423,
0.1567576825618744,
0.15609854459762573,
0.15589328110218048,
0.15585120022296906,
0.15561217069625854,
0.15546314418315887,
0.15535636246204376,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,906 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H-H2O]+ | null | null | 185.07094 | 20 | null | null | 2,390 | 5,352 | 0.081265 | NC(=O)Nc1ccc2c(O)cccc2c1 | 0.134771 | [
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"CCCC(=O)c1ccc2c(c1)=NC(=O)N=2",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(=O)C(O)c1ccc2ncccc2c1",
"O=C(O)C1(c2ccc3nc[nH]c3c2)CC1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"... | [
0.13477055728435516,
0.13182315230369568,
0.12804970145225525,
0.1258537471294403,
0.12474176287651062,
0.12396270781755447,
0.12296446412801743,
0.12286567687988281,
0.12278762459754944,
0.12260916829109192,
0.12220460176467896,
0.12172850221395493,
0.12156407535076141,
0.1214313060045242... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,907 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H-H2O]+ | null | null | 185.07094 | 45 | null | null | 3,451 | 5,352 | 0.060796 | Cc1ccc(C(=O)n2[nH]ccc2=O)cc1 | 0.138478 | [
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1nc2ccccc2nc1CC(=O)O",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(=O)c1nc2ccccc2c(=O)n1C",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"Cc1ccc2cnc(=O)n(C)c(=O)c2c1",
"C... | [
0.13847766816616058,
0.1359943151473999,
0.13558246195316315,
0.13512851297855377,
0.13502880930900574,
0.13489431142807007,
0.13460302352905273,
0.13448670506477356,
0.13363681733608246,
0.13311339914798737,
0.13299746811389923,
0.13208836317062378,
0.13202956318855286,
0.1316919326782226... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,908 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,701 | 5,352 | 0.052029 | CC(=O)Nn1ccc2ccccc2c1=O | 0.127499 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CC(C(=O)O)c1ncc2ccccc2n1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=CC(... | [
0.12749920785427094,
0.12727200984954834,
0.1269395649433136,
0.12517821788787842,
0.12480024248361588,
0.12436536699533463,
0.12367846071720123,
0.12316318601369858,
0.1223415657877922,
0.12156340479850769,
0.12140334397554398,
0.12138650566339493,
0.12127962708473206,
0.12044782936573029... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,909 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,439 | 5,352 | 0.048565 | CC(=O)Nn1ccc2ccccc2c1=O | 0.120505 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"Cc1ncc2cc3c(cc2n1)OCCO3",
"Cc1ccc(C(... | [
0.12050539255142212,
0.11839950084686279,
0.11807774007320404,
0.11743289977312088,
0.11680370569229126,
0.11521582305431366,
0.11517010629177094,
0.11496096104383469,
0.11469488590955734,
0.11469043046236038,
0.11465887725353241,
0.11410506069660187,
0.1132340133190155,
0.1118481084704399... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,910 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,066 | 5,352 | 0.09872 | CNc1cc2ccccc2nc1C(=O)O | 0.162488 | [
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"Cc1nc2ccccc2nc1CC(=O)O",
"COc1cccc(C(=O)n2cccn2)c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cc... | [
0.16248750686645508,
0.16085557639598846,
0.16073474287986755,
0.16040927171707153,
0.15830950438976288,
0.1578807830810547,
0.15694382786750793,
0.15626998245716095,
0.15620708465576172,
0.15491221845149994,
0.15475168824195862,
0.1545870304107666,
0.15407370030879974,
0.15384544432163239... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,911 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H]+ | null | null | 203.0815 | 15 | null | null | 3,372 | 5,352 | 0.028213 | O=c1[nH]nc(C2Cc3ccccc3C2)o1 | 0.108558 | [
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"O=Cc1ccc2nc3n(c2c1)CCOC3",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"NC(C(=O)O)c1cc2ccccc... | [
0.10855800658464432,
0.10530495643615723,
0.10278469324111938,
0.10018499195575714,
0.09999962151050568,
0.09938041865825653,
0.09878580272197723,
0.09781153500080109,
0.09706541895866394,
0.09697993099689484,
0.09652537107467651,
0.09573093801736832,
0.09514904767274857,
0.092953108251094... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,912 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,453 | 5,352 | 0.030709 | O=c1[nH]nc(C2Cc3ccccc3C2)o1 | 0.108178 | [
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=Cc1ccc2nc3n(c2c1)CCOC3",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"O=C1CCN(c2nc3ccccc3o2)C1",
"O=c1[... | [
0.10817788541316986,
0.1072264164686203,
0.10246197879314423,
0.1016472578048706,
0.10068956017494202,
0.1004745364189148,
0.10034951567649841,
0.09973841905593872,
0.09921911358833313,
0.09769522398710251,
0.09705016016960144,
0.09690584242343903,
0.09568636864423752,
0.09518611431121826,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,913 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,060 | 5,352 | 0.098856 | CNc1cc2ccccc2nc1C(=O)O | 0.16236 | [
"CNc1cc2ccccc2nc1C(=O)O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"COc1cccc(C(=O)n2cccn2)c1",
"Cc1nc2ccccc2nc1CC(=O)O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cc... | [
0.1623600423336029,
0.16074024140834808,
0.1605718731880188,
0.16030335426330566,
0.15820296108722687,
0.157790869474411,
0.1569412350654602,
0.1561311036348343,
0.15609610080718994,
0.1548108160495758,
0.15468740463256836,
0.1543993204832077,
0.15394404530525208,
0.1536998450756073,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,914 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H]+ | null | null | 203.0815 | 15 | null | null | 3,371 | 5,352 | 0.028179 | O=c1[nH]nc(C2Cc3ccccc3C2)o1 | 0.108534 | [
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"O=Cc1ccc2nc3n(c2c1)CCOC3",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"NC(C(=O)O)c1cc2ccccc... | [
0.10853439569473267,
0.1052812933921814,
0.10275314748287201,
0.10015563666820526,
0.09999129176139832,
0.09935615211725235,
0.09876096248626709,
0.09777411818504333,
0.09704118221998215,
0.09694108366966248,
0.09649361670017242,
0.09569323062896729,
0.0951225608587265,
0.09294509142637253... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,915 | test | O=C(O)c1cccn1Cc1ccccn1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,440 | 5,352 | 0.030758 | O=c1[nH]nc(C2Cc3ccccc3C2)o1 | 0.108081 | [
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=Cc1ccc2nc3n(c2c1)CCOC3",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"O=C1CCN(c2nc3ccccc3o2)C1",
"O=c1[... | [
0.10808137059211731,
0.10710465908050537,
0.1023814007639885,
0.10155592858791351,
0.10061728954315186,
0.10042890906333923,
0.10026814043521881,
0.09964754432439804,
0.09913801401853561,
0.09762156754732132,
0.09700644761323929,
0.09687284380197525,
0.09560912847518921,
0.0950765609741211... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,916 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,386 | 5,353 | 0.104887 | CC(=O)Nn1ccc2ccccc2c1=O | 0.152483 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"CC(C(=O)O)c1ncc2ccccc2n1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(C)=Nc1ccc2c(c1)C(=O)NC2=O",
"CC(=Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=C... | [
0.15248346328735352,
0.15022656321525574,
0.14645478129386902,
0.1463603973388672,
0.14613346755504608,
0.14596951007843018,
0.1449483335018158,
0.14427055418491364,
0.14379550516605377,
0.1435597538948059,
0.14339062571525574,
0.14330126345157623,
0.14267560839653015,
0.14261692762374878,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,917 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 661 | 5,353 | 0.102236 | C1=NC(c2ccccc2)N2OCOC2=C1 | 0.143677 | [
"C1=NC(c2ccccc2)N2OCOC2=C1",
"c1ccc(C2CNc3cocc3O2)nc1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"c1cncc(C2CNc3cocc3O2)c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"COc1ccc2c(c1)OCn1ccnc1-2",
"COc1... | [
0.14367690682411194,
0.140587717294693,
0.13830702006816864,
0.13683265447616577,
0.13600465655326843,
0.13479414582252502,
0.13441964983940125,
0.1340630054473877,
0.13382107019424438,
0.1321955770254135,
0.13155147433280945,
0.13127915561199188,
0.13110724091529846,
0.1308959722518921,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,918 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,090 | 5,353 | 0.114524 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.163471 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"Oc1occc1C=NCc1ccccn1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"CN(c1ccccc1)N1C(=O)C=CC1=O",
"CN(O)C(=O)c1cc2ccccc2cn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1ccccc1NN1C(=O)C... | [
0.16347095370292664,
0.1569601595401764,
0.15669755637645721,
0.15635806322097778,
0.15496183931827545,
0.15480726957321167,
0.15434491634368896,
0.1542939990758896,
0.15421590209007263,
0.15398122370243073,
0.1534440815448761,
0.1533380150794983,
0.1528262048959732,
0.15257933735847473,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,919 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,520 | 5,353 | 0.080474 | NC(=O)Nc1ccc2ccccc2c1O | 0.144663 | [
"NC(=O)Nc1ccc2ccccc2c1O",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NNC(=O)c1occc1-c1ccccc1",
"O=C(O)CCc1ccc2nccnc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"Nc1ccccc1NC(=O)c1c... | [
0.14466282725334167,
0.14430423080921173,
0.14139717817306519,
0.13861428201198578,
0.13711988925933838,
0.13648250699043274,
0.13311447203159332,
0.1329650580883026,
0.13269802927970886,
0.13031552731990814,
0.12906131148338318,
0.12852312624454498,
0.12834975123405457,
0.1279614418745041... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,920 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 1,318 | 5,353 | 0.09236 | CC(=O)Nn1ccc2ccccc2c1=O | 0.141143 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)NCc1nc2ccccc2o1",
"O=C=NCc1ccc2c(c1)NC(=O)CC2",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(=... | [
0.1411425769329071,
0.13626116514205933,
0.13027814030647278,
0.13018739223480225,
0.13002566993236542,
0.1294301152229309,
0.12906405329704285,
0.12903806567192078,
0.12730549275875092,
0.12670674920082092,
0.12576185166835785,
0.1257374882698059,
0.1256207376718521,
0.12558606266975403,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,921 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 1,093 | 5,353 | 0.114248 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.163227 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"Oc1occc1C=NCc1ccccn1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CN(c1ccccc1)N1C(=O)C=CC1=O",
"CNc1cc2ccccc2nc1C(=O)O",
"CN(O)C(=O)c1cc2ccccc2cn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1ccccc1NN1C(=O)C... | [
0.16322728991508484,
0.1566055417060852,
0.15641427040100098,
0.15607291460037231,
0.1546625792980194,
0.15450987219810486,
0.15409716963768005,
0.1540459245443344,
0.15391087532043457,
0.1537511944770813,
0.15327920019626617,
0.15305638313293457,
0.15253528952598572,
0.15228015184402466,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,922 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,523 | 5,353 | 0.080108 | NC(=O)Nc1ccc2ccccc2c1O | 0.144996 | [
"NC(=O)Nc1ccc2ccccc2c1O",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NNC(=O)c1occc1-c1ccccc1",
"O=C(O)CCc1ccc2nccnc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"Nc1ccccc1NC(=O)c1c... | [
0.1449955254793167,
0.14459924399852753,
0.1416589915752411,
0.13894802331924438,
0.13741016387939453,
0.1367861032485962,
0.13339132070541382,
0.13297948241233826,
0.13280420005321503,
0.1297549456357956,
0.12954625487327576,
0.1287524700164795,
0.12863832712173462,
0.1280840039253235,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,923 | test | Cc1c(C(=O)O)ccc(-n2ccnc2)c1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 1,319 | 5,353 | 0.092272 | CC(=O)Nn1ccc2ccccc2c1=O | 0.141074 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)NCc1nc2ccccc2o1",
"O=C=NCc1ccc2c(c1)NC(=O)CC2",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(=... | [
0.14107409119606018,
0.1362026333808899,
0.13020643591880798,
0.13010570406913757,
0.12993937730789185,
0.12938478589057922,
0.12900125980377197,
0.12898777425289154,
0.12723879516124725,
0.12662237882614136,
0.12568578124046326,
0.12566396594047546,
0.12557318806648254,
0.1255364716053009... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,924 | test | Cc1ccnn1-c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,029 | 5,352 | 0.093454 | CC(=O)Nn1ccc2ccccc2c1=O | 0.156476 | [
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"CNc1cc2ccccc2nc1C(=O)O",
"CN(c1ccccc1)N1C(=O)C=CC1=O",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"CN=CC(C=O)c1nc2ccccc2o1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"CN(O)C(=O)c1cc2ccccc2cn1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"COc1ccc(C(=O... | [
0.15647631883621216,
0.15646009147167206,
0.1524425446987152,
0.15184414386749268,
0.15044377744197845,
0.1503640115261078,
0.15022028982639313,
0.15009723603725433,
0.14975950121879578,
0.14972853660583496,
0.14959315955638885,
0.14915522933006287,
0.14891822636127472,
0.14785389602184296... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,925 | test | Cc1ccnn1-c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 3,816 | 5,352 | 0.082976 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.15744 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"c1ccc(C2CNc3cocc3O2)nc1",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"CC1=NN=Cc2cc3c(cc2C1)OCO3",
"CC(=O)Nn1ccc2ccccc2c1=O",
"c1cncc(C2CNc3cocc3O2)c1",
"COc1ccc2c(c1)N1C=CCN=C1O2",
"CN(O)C=c1ccc2c(n1)C(=O)C=CC=2",
"Cc1ccccc1NN1C(=O)C=CC1=O",
"C1=C(c... | [
0.15743952989578247,
0.15705852210521698,
0.15349553525447845,
0.1522599458694458,
0.15183132886886597,
0.1514965295791626,
0.15090537071228027,
0.15021522343158722,
0.15011562407016754,
0.14774581789970398,
0.14736217260360718,
0.1465754210948944,
0.14606578648090363,
0.14551088213920593,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,926 | test | Cc1ccnn1-c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,514 | 5,352 | 0.117314 | COc1ccccc1C(=O)n1cccn1 | 0.182703 | [
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Oc1occc1C=NCc1ccccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1cccc(C(=O)n2cccn2)c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)ON=Cc1ccc2cc[nH]c2... | [
0.18270349502563477,
0.1820657104253769,
0.181809663772583,
0.18163451552391052,
0.18068072199821472,
0.18058601021766663,
0.1800518035888672,
0.17989543080329895,
0.17943082749843597,
0.17891313135623932,
0.1787690818309784,
0.17754942178726196,
0.1774338185787201,
0.17639468610286713,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,927 | test | Cc1ccnn1-c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,751 | 5,352 | 0.033974 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.134865 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"c1ccc(C2CNc3cocc3O2)nc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"COc1cc(OC)c2cnc3ccc1n32",
"CC(=O)On1cnc(-c2ccccc2)c1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(=O)Nc1ccc2ccccc2c1O",
"c1cncc(C... | [
0.13486456871032715,
0.13282373547554016,
0.1316797435283661,
0.13021793961524963,
0.1294272094964981,
0.1289810836315155,
0.12670950591564178,
0.12426979094743729,
0.1238093227148056,
0.12333247065544128,
0.12279573082923889,
0.12232772260904312,
0.1221405416727066,
0.12195409834384918,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,928 | test | Cc1ccnn1-c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,848 | 5,352 | 0.093465 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.163779 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1cccc(C(=O)n2ccnc2)c1",
"CN(c1ccccc1)N1C(... | [
0.16377884149551392,
0.15928614139556885,
0.15900178253650665,
0.15813827514648438,
0.15746161341667175,
0.15689736604690552,
0.15567097067832947,
0.15563178062438965,
0.15542705357074738,
0.1550605595111847,
0.15475255250930786,
0.15388140082359314,
0.15372389554977417,
0.1536026000976562... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,929 | test | Cc1ccnn1-c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,514 | 5,352 | 0.117259 | COc1ccccc1C(=O)n1cccn1 | 0.182704 | [
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2cccn2)cc1",
"Oc1occc1C=NCc1ccccn1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2ccnc2)c1",
"COc1ccccc1C(=O)n1ccnc1",
"COc1cccc(C(=O)n2cccn2)c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)ON=Cc1ccc2cc[nH]c2... | [
0.18270385265350342,
0.18199333548545837,
0.18182161450386047,
0.1815553456544876,
0.18057578802108765,
0.1805027425289154,
0.18000032007694244,
0.17986135184764862,
0.17939040064811707,
0.17894437909126282,
0.17870421707630157,
0.17736202478408813,
0.17736083269119263,
0.17630597949028015... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,930 | test | Cc1ccnn1-c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 4,762 | 5,352 | 0.032862 | NC(=O)C1(c2nc3ccccc3o2)CC1 | 0.133898 | [
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"c1ccc(C2CNc3cocc3O2)nc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"COc1cc(OC)c2cnc3ccc1n32",
"NC(=O)Nc1ccc2ccccc2c1O",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(... | [
0.13389849662780762,
0.1303468942642212,
0.13008920848369598,
0.1297735571861267,
0.12832598388195038,
0.12809404730796814,
0.125198096036911,
0.12427998334169388,
0.12303251773118973,
0.12229929864406586,
0.12208022177219391,
0.12188975512981415,
0.12164221704006195,
0.12054149061441422,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,931 | test | Cc1ccnn1-c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,842 | 5,352 | 0.093536 | CC(=O)ON=Cc1ccc2[nH]ccc2c1 | 0.163824 | [
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2cc[nH]c2c1",
"COc1ccccc1C(=O)n1cccn1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1cccc(C(=O)n2ccnc2)c1",
"CN(c1ccccc1)N1C(... | [
0.16382423043251038,
0.15932154655456543,
0.15908056497573853,
0.1582040786743164,
0.15761803090572357,
0.15696460008621216,
0.15579098463058472,
0.15556976199150085,
0.15545791387557983,
0.1551722139120102,
0.1547572910785675,
0.1539517641067505,
0.15372365713119507,
0.15369954705238342,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,932 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,017 | 5,352 | 0.113374 | C=CC(=O)NCc1nc2ccccc2o1 | 0.159109 | [
"C=CC(=O)NCc1nc2ccccc2o1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Oc1occc1C=NCc1ccccn1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"COc1ccc(C(=O)n2cccn2)cc1",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"COc1cccc(C(=O)n2ccnc2)c1",
"CNc1cc2cc... | [
0.1591087430715561,
0.1554134488105774,
0.15361133217811584,
0.15167614817619324,
0.15137720108032227,
0.15098853409290314,
0.1507996916770935,
0.15058602392673492,
0.15033826231956482,
0.14997456967830658,
0.14993831515312195,
0.14948083460330963,
0.14929327368736267,
0.14870606362819672,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,933 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 1,321 | 5,352 | 0.086637 | CN1C=Cc2cc3c(cc2C=N1)OCO3 | 0.135003 | [
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"C1=C(c2ccc3ccnn3c2)OCCO1",
"CC1Cc2nc3ccccc3c(=O)n2O1",
"C=Cc1ccc2ncc(C(=O)OC)n2c1",
"O=Cc1ccc2nc3n(c2c1)CCOC3",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"CC(C(... | [
0.13500288128852844,
0.13404341042041779,
0.13348673284053802,
0.1324479877948761,
0.13021552562713623,
0.1273973286151886,
0.1270178109407425,
0.12656629085540771,
0.12639136612415314,
0.1262931376695633,
0.1261897087097168,
0.1258537620306015,
0.1257871687412262,
0.12501242756843567,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,934 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,439 | 5,352 | 0.084734 | CNc1cc2ccccc2nc1C(=O)O | 0.149583 | [
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COC(=... | [
0.14958250522613525,
0.14850541949272156,
0.14677782356739044,
0.1465023159980774,
0.14581634104251862,
0.14518584311008453,
0.143865704536438,
0.14343653619289398,
0.14245015382766724,
0.1415957659482956,
0.14101402461528778,
0.14101213216781616,
0.14100612699985504,
0.14074920117855072,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,935 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 646 | 5,352 | 0.09845 | Nc1cccc(NC(=O)c2ccoc2)c1 | 0.143162 | [
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc2ccccc2c1O",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NNC(=O)c1occc1-c1ccccc1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"O=C(O)CCc1ccc2nc... | [
0.1431623101234436,
0.1400955319404602,
0.13847196102142334,
0.13712000846862793,
0.13689228892326355,
0.13598598539829254,
0.13402557373046875,
0.1318756341934204,
0.13181756436824799,
0.1312713325023651,
0.12993602454662323,
0.1298537403345108,
0.1294568032026291,
0.1294075846672058,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,936 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,302 | 5,352 | 0.055636 | NC(C(=O)O)c1cc2ccccc2cn1 | 0.124195 | [
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(C(=O)O)c1ncc2ccccc2n1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"CC(=O)Nn1ccc2ccccc2c1=O",
"NC(C(=O)O)c1cnc2ccccc2c1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"NC(... | [
0.12419530749320984,
0.12326300889253616,
0.1231648176908493,
0.12303248047828674,
0.12143465131521225,
0.12070541083812714,
0.12028113752603531,
0.11967065930366516,
0.11943905055522919,
0.11920236796140671,
0.11873956024646759,
0.11797270178794861,
0.11776015162467957,
0.1175448969006538... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,937 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 2,447 | 5,352 | 0.083578 | CNc1cc2ccccc2nc1C(=O)O | 0.148299 | [
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"COc1ccc(C(=O)n2cccn2)cc1",
"COc1cccc(C(=O)n2cccn2)c1",
"C=CC(=O)NCc1nc2ccccc2o1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"COc1ccc(C(=O)n2ccnc2)cc1",
"COc1c... | [
0.148299440741539,
0.14743752777576447,
0.14557726681232452,
0.14495454728603363,
0.14455649256706238,
0.14409470558166504,
0.1429480016231537,
0.14286014437675476,
0.14109385013580322,
0.14041733741760254,
0.14036157727241516,
0.139916330575943,
0.1395997256040573,
0.13944444060325623,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,938 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 742 | 5,352 | 0.090988 | NC(=O)Nc1ccc2ccccc2c1O | 0.14381 | [
"NC(=O)Nc1ccc2ccccc2c1O",
"Nc1cccc(NC(=O)c2ccoc2)c1",
"NC(=O)Nc1ccc(-c2ccco2)cc1",
"Nc1cccc(NC(=O)c2ccco2)c1",
"NC(=O)Nc1ccc(-c2ccoc2)cc1",
"NC(=O)Nc1cc2ccccc2cc1O",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"NNC(=O)c1occc1-c1ccccc1",
"O=C(O)CCc1ccc2nccnc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"Nc1ccccc1NC(=O)c1c... | [
0.1438104808330536,
0.14261460304260254,
0.1399005651473999,
0.13705645501613617,
0.1356389820575714,
0.13561855256557465,
0.13264544308185577,
0.13166137039661407,
0.13090358674526215,
0.13002605736255646,
0.12722352147102356,
0.12721854448318481,
0.1271498203277588,
0.12690693140029907,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,939 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 3,250 | 5,352 | 0.054908 | NC(C(=O)O)c1cc2ccccc2cn1 | 0.122725 | [
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(C(=O)O)c1ncc2ccccc2n1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(C(=O)O)c1cnc2ccccc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"C=CC(=O)OCc1nc2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"NC(... | [
0.12272544205188751,
0.12187131494283676,
0.12133922427892685,
0.12038437277078629,
0.12010804563760757,
0.11915701627731323,
0.11892931163311005,
0.11815110594034195,
0.1177360936999321,
0.11760896444320679,
0.11760836839675903,
0.11621743440628052,
0.11573054641485214,
0.1157089620828628... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,940 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 681 | 5,353 | 0.116286 | COc1ccc2c(c1)N1C=CCN=C1O2 | 0.164834 | [
"COc1ccc2c(c1)N1C=CCN=C1O2",
"O=C1CN2C(=O)CC2=C2C=CC=CC2N1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC2=C(C1)C1=C(N=CC1)C21OCCO1",
"C1=CC2OC3(Cc4cn[nH]c4C3)OC2=C1",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"COC1=NC(n2cccc2)C(=C=O)C=C1",
"COc1cccc2c1Oc1nc[nH]c1C2",
"CC(=O)Nn1c2cccccc-2cc... | [
0.1648343801498413,
0.1621944159269333,
0.1608007252216339,
0.1596289575099945,
0.15788796544075012,
0.15698972344398499,
0.15336531400680542,
0.15309390425682068,
0.1529792994260788,
0.15279817581176758,
0.15242934226989746,
0.15157634019851685,
0.1512787789106369,
0.15093420445919037,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,941 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 635 | 5,353 | 0.113553 | COc1ccc2c(c1)N1C=CCN=C1O2 | 0.162332 | [
"COc1ccc2c(c1)N1C=CCN=C1O2",
"O=C1CN2C(=O)CC2=C2C=CC=CC2N1",
"C1=NC2=C(C1)C1=C(N=CC1)C21OCCO1",
"C1=CC2OC3(Cc4cn[nH]c4C3)OC2=C1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"C1=NC(c2ccccc2)N2OCOC2=C1",
"Oc1ccc2c(c1)OC=CN1CCN=C21",
"CC(=O)Nn1c2cccccc-2cc1=O",
"COc1ccc2c(c1)OCn1ccnc1-2",
"CN1Cc2cc3nc(C=O)oc3cc2C1... | [
0.16233238577842712,
0.1612604260444641,
0.15696096420288086,
0.15632721781730652,
0.15629148483276367,
0.15344932675361633,
0.1502646505832672,
0.1501036137342453,
0.149428129196167,
0.14941993355751038,
0.14934521913528442,
0.14928042888641357,
0.1492132842540741,
0.14920175075531006,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,942 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,111 | 5,353 | 0.11524 | Oc1occc1C=NCc1ccccn1 | 0.185461 | [
"Oc1occc1C=NCc1ccccn1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cn1nccc1C(=O)C=Cc1ccco1",
"Oc1occc1C=NCc1cccnc1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1nc2ncccc2cc1CC(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"C=CCOC(=O)c1ccc2nc[nH]c2c... | [
0.1854613572359085,
0.18505243957042694,
0.18409620225429535,
0.18214665353298187,
0.18185636401176453,
0.18162816762924194,
0.18153563141822815,
0.18103164434432983,
0.18094812333583832,
0.18081167340278625,
0.18005457520484924,
0.1796504706144333,
0.17962339520454407,
0.17942512035369873... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,943 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,467 | 5,353 | 0.071691 | c1ccc(C2CNc3cocc3O2)nc1 | 0.137381 | [
"c1ccc(C2CNc3cocc3O2)nc1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"CC(=O)On1cnc(-c2ccccc2)c1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"c1cncc(C2CNc3cocc3O2)c1",
"COc1cc(OC)c2cnc3ccc1n32",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"C=CC(=... | [
0.13738106191158295,
0.13687443733215332,
0.13329049944877625,
0.1317475587129593,
0.12926970422267914,
0.12873974442481995,
0.1272088885307312,
0.1269960105419159,
0.12518364191055298,
0.1251518875360489,
0.12458742409944534,
0.12419790774583817,
0.12360693514347076,
0.12314921617507935,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,944 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+H]+ | null | null | 203.0815 | 45 | null | null | 2,400 | 5,353 | 0.095292 | CC(=O)Nc1ccc2ncc(O)cc2c1 | 0.156105 | [
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)ON=Cc1ccc2[nH]ccc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"Cc1nc2ncccc2cc1CC(=O)O",
"Cc1ccc(C(=O)n2[nH]ccc2=O)cc1",
"CN1C=Cc2cc3c(cc2C=N1)OCO3",
"COc1ccc(C(=O)n2cccn2)cc1",
"COC(=O)C=Cc1ccc2nc[nH]c2c1",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"COc1ccc(C... | [
0.15610474348068237,
0.15438175201416016,
0.1540130227804184,
0.15200380980968475,
0.15077923238277435,
0.1504189670085907,
0.149687722325325,
0.14952325820922852,
0.14938557147979736,
0.14936698973178864,
0.14859208464622498,
0.1476079225540161,
0.1473594307899475,
0.14726749062538147,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,945 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+H]+ | null | null | 203.0815 | 60 | null | null | 3,096 | 5,353 | 0.115578 | Oc1occc1C=NCc1ccccn1 | 0.185468 | [
"Oc1occc1C=NCc1ccccn1",
"CC(=O)Nc1ccc2ncc(O)cc2c1",
"Cn1nccc1C(=O)C=Cc1ccco1",
"Oc1occc1C=NCc1cccnc1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"COc1ccc(C(=O)n2ccnc2)cc1",
"CNc1cc2ccccc2nc1C(=O)O",
"Cc1nc2ncccc2cc1CC(=O)O",
"COc1ccc(C(=O)n2cccn2)cc1",
"C=CC(=O)NCc1nc2ccccc2o1",
"C=CCOC(=O)c1ccc2nc[nH]c2c... | [
0.18546807765960693,
0.18521396815776825,
0.18422964215278625,
0.18224118649959564,
0.18195278942584991,
0.18159914016723633,
0.18151798844337463,
0.18119889497756958,
0.18087655305862427,
0.18068255484104156,
0.18011236190795898,
0.17971354722976685,
0.1795625388622284,
0.1793430447578430... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,946 | test | Cc1cn(-c2ccc(C(=O)O)cc2)nc1 | [M+H]+ | null | null | 203.0815 | 20 | null | null | 2,476 | 5,353 | 0.071436 | c1ccc(C2CNc3cocc3O2)nc1 | 0.137186 | [
"c1ccc(C2CNc3cocc3O2)nc1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"Cc1cc2ccccc2c(C(=O)ON)n1",
"CC(=O)On1cnc(-c2ccccc2)c1",
"NN(C(=O)O)c1ccc2ccccc2c1",
"c1cncc(C2CNc3cocc3O2)c1",
"COc1cc(OC)c2cnc3ccc1n32",
"O=c1[nH]c(C2Cc3ccccc3C2)no1",
"O=CC1(c2ccc3nc[nH]c3c2)COC1",
"C=CC(=... | [
0.13718608021736145,
0.13676506280899048,
0.1332019418478012,
0.1316339671611786,
0.12910693883895874,
0.1286647915840149,
0.127019464969635,
0.1269017457962036,
0.12508758902549744,
0.12502717971801758,
0.12432552874088287,
0.12402341514825821,
0.12345004081726074,
0.1229494959115982,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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