sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
508,047 | test | Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2 | [M+H]+ | null | null | 281.11636 | 60 | null | null | 2 | 2,495 | 0.182075 | CC(C1=NC2=C(N1C3(CCC3)C)N=CN=C2OC)Cl | 0.182968 | [
"CC(C1=NC2=C(N1C3(CCC3)C)N=CN=C2OC)Cl",
"Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2",
"CC(C1=NC2=C(N1C3CC3(C)C)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1CC3CCC3)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1C3CCCC3)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1CC3(CC3)C)N=CN=C2OC)Cl",
"CC(C1=NC2=C(N1CCC3CC3)N=CN=C2OC)Cl",
"CC(C)(C)C1=C2C(=NN=C1Cl)N=CC3... | [
0.18296800553798676,
0.1820749044418335,
0.17557628452777863,
0.1732969731092453,
0.17269086837768555,
0.17193573713302612,
0.16757193207740784,
0.1654825210571289,
0.16294801235198975,
0.1623302698135376,
0.16224516928195953,
0.1617678850889206,
0.16008108854293823,
0.1588713824748993,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,048 | test | Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2 | [M+H]+ | null | null | 281.11636 | 20 | null | null | 2,210 | 2,495 | 0.045873 | CC1=NOC(=C1)CNC2=C(C(=NC(=N2)C(C)C)Cl)C | 0.114128 | [
"CC1=NOC(=C1)CNC2=C(C(=NC(=N2)C(C)C)Cl)C",
"CC1=C(OC(=N1)CNC2=CC(=NC(=N2)C(C)C)Cl)C",
"CCOC(C)(C)C1=NC(=CC(=N1)Cl)C2=CN(N=C2)C",
"CC1=CC(=NC(=N1)N2C(=C(C(=N2)C(C)C)CO)Cl)C",
"CC1=NOC(=C1)CNC2=CC(=NC(=N2)C(C)(C)C)Cl",
"C1CCN(CC1)C(=NC(=O)NC2=CC=C(C=C2)Cl)N",
"CCOC1=NC(=NC(=N1)NC2C3C2C4CCC3C4)Cl",
"CC1=... | [
0.11412827670574188,
0.11279355734586716,
0.11240238696336746,
0.11062400788068771,
0.11009518057107925,
0.11007004976272583,
0.11000541597604752,
0.10990773141384125,
0.10941189527511597,
0.10904887318611145,
0.10794679820537567,
0.10684153437614441,
0.10673130303621292,
0.106569886207580... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,049 | test | CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1 | [M+H]+ | null | null | 313.08844 | 20 | null | null | 20 | 755 | 0.109421 | CS(=C)(=O)N1CCN(CC1)C2=CC(=CC3=C2C=NN3)Cl | 0.127062 | [
"CS(=C)(=O)N1CCN(CC1)C2=CC(=CC3=C2C=NN3)Cl",
"CS(=C)(=O)NC1CCN(C1)C2=CC(=CC3=C2C=NN3)Cl",
"C1CC1CNC(=O)C2=CC(=NC(=N2)Cl)N3CCSCC3",
"CC(C)(C)C1=C(N=C(S1)NC(=O)C2CC(C2)NC#N)Cl",
"CCCCN1C(=O)C(=CC2=NN(C=C2Cl)CC)NC1=S",
"C#CCN1C(=O)C(=C(C=N1)Cl)NCCN2CCSCC2",
"CS(C)(C)CCOCN1C=C(C2=C1N=CN=C2Cl)C#N",
"C1COCC... | [
0.1270616501569748,
0.12269042432308197,
0.12217254936695099,
0.12162138521671295,
0.1214694008231163,
0.12144070118665695,
0.12083791941404343,
0.11925982683897018,
0.11857311427593231,
0.11623608320951462,
0.1159035861492157,
0.11395774781703949,
0.1139133870601654,
0.11286873370409012,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,050 | test | CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1 | [M+H]+ | null | null | 313.08844 | 20 | null | null | 10 | 755 | 0.116597 | CCCCN1C(=O)C(=CC2=NN(C=C2Cl)CC)NC1=S | 0.123199 | [
"CCCCN1C(=O)C(=CC2=NN(C=C2Cl)CC)NC1=S",
"C1CCN(C(=O)C1)CCCCNC2=C(C(=NS2)Cl)C#N",
"CC(C)(C)C1=C(N=C(S1)NC(=O)C2CC(C2)NC#N)Cl",
"CC1=C(C(=NN1C)C)CNC(=O)CC2=NC(=CS2)CCl",
"C#CCN1C(=O)C(=C(C=N1)Cl)NCCN2CCSCC2",
"C1CCCN(CC1)C(=O)CCNC2=C(C(=NS2)Cl)C#N",
"C1CC1CNC(=O)C2=CC(=NC(=N2)Cl)N3CCSCC3",
"CCN(CC)C1=CC... | [
0.12319882214069366,
0.12253551185131073,
0.12252631038427353,
0.12130311131477356,
0.12084313482046127,
0.1202002465724945,
0.11987161636352539,
0.1188085675239563,
0.11712488532066345,
0.11659712344408035,
0.11562100052833557,
0.11424162238836288,
0.11422540992498398,
0.1142132505774498,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,051 | test | CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1 | [M+H]+ | null | null | 313.08844 | 60 | null | null | 15 | 755 | 0.102446 | CC1=C(C(=NN1C)C)CNC(=O)CC2=NC(=CS2)CCl | 0.119059 | [
"CC1=C(C(=NN1C)C)CNC(=O)CC2=NC(=CS2)CCl",
"C1CCN(C(=O)C1)CCCCNC2=C(C(=NS2)Cl)C#N",
"C1CCCN(CC1)C(=O)CCNC2=C(C(=NS2)Cl)C#N",
"CC(C)(C)C1=C(N=C(S1)NC(=O)C2CC(C2)NC#N)Cl",
"C#CCN1C(=O)C(=C(C=N1)Cl)NCCN2CCSCC2",
"CC1=CC(=NN1C2=NC(=CS2)CCNC(=O)CCCl)C",
"CCCCN1C(=O)C(=CC2=NN(C=C2Cl)CC)NC1=S",
"CS(C)(C)CCOCN... | [
0.11905938386917114,
0.11624667048454285,
0.11559136211872101,
0.11365202069282532,
0.10940710455179214,
0.10885673761367798,
0.10763279348611832,
0.10673893988132477,
0.1063840240240097,
0.10621028393507004,
0.10584938526153564,
0.10458382964134216,
0.10277096927165985,
0.1025333926081657... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,052 | test | CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1 | [M+H]+ | null | null | 313.08844 | 30 | null | null | 112 | 755 | 0.072097 | CC1=C(C(=NN1C)C)CNC(=O)CC2=NC(=CS2)CCl | 0.112144 | [
"CC1=C(C(=NN1C)C)CNC(=O)CC2=NC(=CS2)CCl",
"C1CCCN(CC1)C(=O)CCNC2=C(C(=NS2)Cl)C#N",
"CCCC(=O)NC1CCCN(C1)C2=C(C(=NS2)Cl)C#N",
"C1CCN(C(=O)C1)CCCCNC2=C(C(=NS2)Cl)C#N",
"CCC1=NN(C=C1CNC(=O)CC2=NC(=CS2)CCl)C",
"CCCNC(=O)C1CCCN(C1)C2=C(C(=NS2)Cl)C#N",
"CC1=CC(=NN1C2=NC(=CS2)CCNC(=O)CCCl)C",
"CC(C)(C)C1=C(N=... | [
0.11214428395032883,
0.10254863649606705,
0.1008554995059967,
0.10034434497356415,
0.09818318486213684,
0.09733901917934418,
0.09726397693157196,
0.09662402421236038,
0.09522541612386703,
0.09343189001083374,
0.09303200989961624,
0.0927586480975151,
0.09252467751502991,
0.09229587018489838... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,053 | test | CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1 | [M+H]+ | null | null | 313.08844 | 20 | null | null | 15 | 755 | 0.100777 | CC(C1=CC=C(S1)Cl)C2=NC(=NO2)C3CNCCN3C | 0.116796 | [
"CC(C1=CC=C(S1)Cl)C2=NC(=NO2)C3CNCCN3C",
"C1CSCCN1C(=O)C2C(NNN2)C3=CC(=CC=C3)Cl",
"C1CC1CNC(=O)C2=CC(=NC(=N2)Cl)N3CCSCC3",
"CS(=C)(=O)N1CCN(CC1)C2=CC(=CC3=C2C=NN3)Cl",
"CC(C)(CCC1=C(N2C(=CC=N2)N=C1Cl)SC)C(=O)N",
"CCCCN1C(=O)C(=CC2=NN(C=C2Cl)CC)NC1=S",
"C1CCN(C1)C2=NC=C(C(=N2)C(=O)N3CCSCC3)Cl",
"CC(C)(... | [
0.1167963445186615,
0.11417969316244125,
0.10989511013031006,
0.10786516219377518,
0.10645116865634918,
0.10523239523172379,
0.10515354573726654,
0.10425491631031036,
0.10400189459323883,
0.10204273462295532,
0.10166460275650024,
0.10109932720661163,
0.10095561295747757,
0.1008898764848709... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,054 | test | CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1 | [M+H]+ | null | null | 313.08844 | 60 | null | null | 15 | 755 | 0.102451 | CC1=C(C(=NN1C)C)CNC(=O)CC2=NC(=CS2)CCl | 0.119089 | [
"CC1=C(C(=NN1C)C)CNC(=O)CC2=NC(=CS2)CCl",
"C1CCN(C(=O)C1)CCCCNC2=C(C(=NS2)Cl)C#N",
"C1CCCN(CC1)C(=O)CCNC2=C(C(=NS2)Cl)C#N",
"CC(C)(C)C1=C(N=C(S1)NC(=O)C2CC(C2)NC#N)Cl",
"C#CCN1C(=O)C(=C(C=N1)Cl)NCCN2CCSCC2",
"CC1=CC(=NN1C2=NC(=CS2)CCNC(=O)CCCl)C",
"CCCCN1C(=O)C(=CC2=NN(C=C2Cl)CC)NC1=S",
"CS(C)(C)CCOCN... | [
0.11908885836601257,
0.11625953018665314,
0.11560530960559845,
0.11366033554077148,
0.10941647738218307,
0.10888256877660751,
0.10764215141534805,
0.10674828290939331,
0.10639283806085587,
0.10622610151767731,
0.10586348176002502,
0.10459219664335251,
0.10279121994972229,
0.102560311555862... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,055 | test | CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1 | [M+H]+ | null | null | 313.08844 | 20 | null | null | 15 | 755 | 0.100786 | CC(C1=CC=C(S1)Cl)C2=NC(=NO2)C3CNCCN3C | 0.116812 | [
"CC(C1=CC=C(S1)Cl)C2=NC(=NO2)C3CNCCN3C",
"C1CSCCN1C(=O)C2C(NNN2)C3=CC(=CC=C3)Cl",
"C1CC1CNC(=O)C2=CC(=NC(=N2)Cl)N3CCSCC3",
"CS(=C)(=O)N1CCN(CC1)C2=CC(=CC3=C2C=NN3)Cl",
"CC(C)(CCC1=C(N2C(=CC=N2)N=C1Cl)SC)C(=O)N",
"CCCCN1C(=O)C(=CC2=NN(C=C2Cl)CC)NC1=S",
"C1CCN(C1)C2=NC=C(C(=N2)C(=O)N3CCSCC3)Cl",
"CC(C)(... | [
0.11681178212165833,
0.11419238150119781,
0.10990692675113678,
0.10787062346935272,
0.1064673587679863,
0.10524292290210724,
0.10516398400068283,
0.10426768660545349,
0.10400960594415665,
0.10205221176147461,
0.10168186575174332,
0.10111772269010544,
0.10097914934158325,
0.1009074375033378... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,056 | test | COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 | [M+H]+ | null | null | 302.13107 | 20 | null | null | 52 | 486 | 0.096894 | C1COCCN1C(=O)C2CC(CC2C(=O)NCC#N)(F)F | 0.126818 | [
"C1COCCN1C(=O)C2CC(CC2C(=O)NCC#N)(F)F",
"C1CN(CCC1(F)F)CCC2CN3C(=CC(=N3)C(=O)O)O2",
"CC1=C(C(=O)NC(=N1)C2CC2)C(=O)N(CCO)CC(F)F",
"CC1=C(N=C(O1)C2CNC2)C(=O)N3CC(CC3CO)(F)F",
"CN1CC2(CN(C2)C(=O)CN(C)C(=O)C=C)C(C1=O)(F)F",
"CC.CN1C(=CC(=N1)C2=CC(=C(N=C2)OC)O)OC(F)F",
"COC(=O)C1=CC=C(NC1=O)C2CN(CCN2)CC(F)F"... | [
0.12681753933429718,
0.12424936890602112,
0.12287170439958572,
0.12106502801179886,
0.11961296200752258,
0.11959739774465561,
0.1195119246840477,
0.1170465275645256,
0.11658867448568344,
0.11542478203773499,
0.11308034509420395,
0.11230017244815826,
0.11198015511035919,
0.11146016418933868... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,057 | test | COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 | [M+H]+ | null | null | 302.13107 | 20 | null | null | 22 | 486 | 0.100537 | CC.CN1C(=CC(=N1)C2=CC(=C(N=C2)OC)O)OC(F)F | 0.118682 | [
"CC.CN1C(=CC(=N1)C2=CC(=C(N=C2)OC)O)OC(F)F",
"CC1=C(C(=O)NC(=N1)C2CC2)C(=O)N(CCO)CC(F)F",
"C1CN(C2=C(C1NCCOCC(F)F)C=CC=N2)C(=O)O",
"CN1CC2(CN(C2)C(=O)CN(C)C(=O)C=C)C(C1=O)(F)F",
"CN1C=C(C=N1)C(C(=O)O)NC(=O)C2CCC(CC2)(F)F",
"CC1=C(N=C(O1)C2CNC2)C(=O)N3CC(CC3CO)(F)F",
"CN(CC1=C(C=NC=C1)CO)C(=O)NC2COCC2(F)... | [
0.11868205666542053,
0.11642657220363617,
0.11435245722532272,
0.11234448850154877,
0.11206073313951492,
0.11171798408031464,
0.11005882918834686,
0.1096918061375618,
0.10967354476451874,
0.10813844203948975,
0.10782540589570999,
0.10685066878795624,
0.10597273707389832,
0.1058864071965217... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,058 | test | COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 | [M+H]+ | null | null | 302.13107 | 60 | null | null | 5 | 486 | 0.093662 | CC1=C(C(=O)NC(=N1)C2CC2)C(=O)N(CCO)CC(F)F | 0.102392 | [
"CC1=C(C(=O)NC(=N1)C2CC2)C(=O)N(CCO)CC(F)F",
"CC1COC(CN1C(=O)C2=CC(=C(C(=C2)F)NN)F)CO",
"CC1CN(CC(O1)CO)C(=O)C2=CC(=C(C(=C2)F)NN)F",
"CC1=C(N=C(O1)C2CNC2)C(=O)N3CC(CC3CO)(F)F",
"COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1",
"CN1CC2(CN(C2)C(=O)CN(C)C(=O)C=C)C(C1=O)(F)F",
"C1CCC2(C1)C(=O)N(C(=O)N2)CC(=O)N3CCC... | [
0.10239207744598389,
0.09912090748548508,
0.09749709069728851,
0.09531216323375702,
0.09366211295127869,
0.09248660504817963,
0.09203065931797028,
0.09082182496786118,
0.08847294747829437,
0.08838295191526413,
0.08802007138729095,
0.08786873519420624,
0.08761255443096161,
0.087170831859111... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,059 | test | COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 | [M+H]+ | null | null | 302.13107 | 30 | null | null | 40 | 486 | 0.095808 | CC1=C(N=C(O1)C2CNC2)C(=O)N3CC(CC3CO)(F)F | 0.11831 | [
"CC1=C(N=C(O1)C2CNC2)C(=O)N3CC(CC3CO)(F)F",
"C1CC1C2(CC(C(C2O)F)N3C=C(C(=NC3=O)N)F)CO",
"CC1=C(C(=O)NC(=N1)C2CC2)C(=O)N(CCO)CC(F)F",
"C1CCC(C1)N2C=CC(=N2)C(=O)NC(CC(F)F)C(=O)O",
"CN1C=C(C=N1)C(C(=O)O)NC(=O)C2CCC(CC2)(F)F",
"COC(=O)C1=CC=C(NC1=O)C2CN(CCN2)CC(F)F",
"CC.CN1C(=CC(=N1)C2=CC(=C(N=C2)OC)O)OC(F... | [
0.11831028759479523,
0.11639150232076645,
0.11608599871397018,
0.11579250544309616,
0.11466945707798004,
0.11306115984916687,
0.11240646988153458,
0.11235782504081726,
0.11122102290391922,
0.11120273172855377,
0.11119307577610016,
0.11081686615943909,
0.10929670184850693,
0.108467064797878... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,060 | test | COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 | [M+H]+ | null | null | 302.13107 | 20 | null | null | 3 | 486 | 0.087505 | CC1=C(C(=O)NC(=N1)C2CC2)C(=O)N(CCO)CC(F)F | 0.0903 | [
"CC1=C(C(=O)NC(=N1)C2CC2)C(=O)N(CCO)CC(F)F",
"CN1C=C(C=N1)C(C(=O)O)NC(=O)C2CCC(CC2)(F)F",
"COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1",
"C1CCC(CC1)NC(=O)COC(=O)C2=CC=NN2C(F)F",
"C1CCC(C1)N2C=CC(=N2)C(=O)NC(CC(F)F)C(=O)O",
"C1CCC(C1)N2C(=CC=N2)C(=O)NC(CC(F)F)C(=O)O",
"CC1COC(CN1C(=O)C2=CC(=C(C(=C2)F)NN)F)CO... | [
0.09030009806156158,
0.08835483342409134,
0.08750493079423904,
0.0874253585934639,
0.0828419178724289,
0.08226528763771057,
0.08185595273971558,
0.08102883398532867,
0.08053772151470184,
0.08023153245449066,
0.07918079942464828,
0.07905596494674683,
0.07897639274597168,
0.07850814610719681... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,061 | test | COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 | [M+H]+ | null | null | 302.13107 | 60 | null | null | 15 | 486 | 0.088495 | C1CCC2(C1)C(=O)N(C(=O)N2)CC(=O)N3CCC(C3)(F)F | 0.100894 | [
"C1CCC2(C1)C(=O)N(C(=O)N2)CC(=O)N3CCC(C3)(F)F",
"CC1=C(C(=O)NC(=N1)C2CC2)C(=O)N(CCO)CC(F)F",
"CC1COC(CN1C(=O)C2=CC(=C(C(=C2)F)NN)F)CO",
"CC1=C(N=C(O1)C2CNC2)C(=O)N3CC(CC3CO)(F)F",
"CC1CN(CC(O1)CO)C(=O)C2=CC(=C(C(=C2)F)NN)F",
"C1CC(CCC1C(=O)N2CCC3(C2)C(=O)NC(=O)N3)(F)F",
"C1CN(CCN1CC(=O)O)C(=O)C2=CC=CN2C... | [
0.10089356452226639,
0.1006246954202652,
0.09960170835256577,
0.09812434017658234,
0.0977635532617569,
0.0940694585442543,
0.09322679042816162,
0.09272247552871704,
0.09238829463720322,
0.09064196050167084,
0.08979269117116928,
0.08943908661603928,
0.08943375945091248,
0.08934318274259567,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,062 | test | COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 | [M+H]+ | null | null | 302.13107 | 30 | null | null | 72 | 486 | 0.09097 | CC1=C(N=C(O1)C2CNC2)C(=O)N3CC(CC3CO)(F)F | 0.124677 | [
"CC1=C(N=C(O1)C2CNC2)C(=O)N3CC(CC3CO)(F)F",
"C1CC1C2(CC(C(C2O)F)N3C=C(C(=NC3=O)N)F)CO",
"C1CCC(C1)N2C=CC(=N2)C(=O)NC(CC(F)F)C(=O)O",
"C1CCC(C1)N2C(=CC=N2)C(=O)NC(CC(F)F)C(=O)O",
"CC(C1=CC(=CNC1=O)C2CNCCC2(F)F)NC(=O)O",
"CC1=C(C(=O)NC(=N1)C2CC2)C(=O)N(CCO)CC(F)F",
"CC1=C(C(=NN1C(F)F)C)CC(=O)N(CC(=O)O)C2C... | [
0.12467679381370544,
0.12326283752918243,
0.12040023505687714,
0.11773751676082611,
0.11620932817459106,
0.1162080466747284,
0.11571484804153442,
0.11561517417430878,
0.11533328890800476,
0.11404679715633392,
0.11400798708200455,
0.11298330128192902,
0.11168476939201355,
0.1115794554352760... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,063 | test | COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 | [M+H]+ | null | null | 302.13107 | 20 | null | null | 11 | 486 | 0.090295 | CC1=C(C(=O)NC(=N1)C2CC2)C(=O)N(CCO)CC(F)F | 0.09906 | [
"CC1=C(C(=O)NC(=N1)C2CC2)C(=O)N(CCO)CC(F)F",
"CN1C=C(C=N1)C(C(=O)O)NC(=O)C2CCC(CC2)(F)F",
"C1CCC(C1)N2C(=CC=N2)C(=O)NC(CC(F)F)C(=O)O",
"C1CCC(C1)N2C=CC(=N2)C(=O)NC(CC(F)F)C(=O)O",
"C1CCC(CC1)NC(=O)COC(=O)C2=CC=NN2C(F)F",
"COC(=O)CN1C=C(C=N1)NC(=O)C2CCC(CC2)(F)F",
"CC1COC(CN1C(=O)C2=CC(=C(C(=C2)F)NN)F)CO... | [
0.09905996918678284,
0.09818223863840103,
0.0975942611694336,
0.09729385375976562,
0.09714198112487793,
0.09413907676935196,
0.09403028339147568,
0.09269748628139496,
0.09138818830251694,
0.09119465947151184,
0.09029454737901688,
0.09023677557706833,
0.09019656479358673,
0.0900168716907501... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,064 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M-H]- | null | null | 288.08753 | 20 | null | null | 189 | 792 | 0.040458 | CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C | 0.083349 | [
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"C1=CC=C(C=C1)SCCCC(=O)NCC(C(F)F)O",
"CC1=CC=C(C=C1)CSCC(=O)NCC(C(F)F)O",
"C1=CSC(=C1C#CCCO)CN(CCO)CC(F)F",
"C1=CC=C(C=C1)CCSCC(=O)NCC(C(F)F)O",
"CC1=CC(=CC=C1)CSCC(=O)NCC(C(F)F)O",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"CC1=CC(=C(C=C1)C)SCC(=O)NCC(C(F)F)O",... | [
0.08334891498088837,
0.07875555008649826,
0.07854477316141129,
0.07792329043149948,
0.07780889421701431,
0.07523100078105927,
0.07461512833833694,
0.07148820161819458,
0.07136768102645874,
0.07022350281476974,
0.06837490200996399,
0.06637521088123322,
0.06453166902065277,
0.064005605876445... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,065 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M-H]- | null | null | 288.08753 | 20 | null | null | 263 | 792 | 0.030972 | CC1=CC=C(C=C1)CSCC(=O)NCC(C(F)F)O | 0.078937 | [
"CC1=CC=C(C=C1)CSCC(=O)NCC(C(F)F)O",
"C1=CC=C(C=C1)CCSCC(=O)NCC(C(F)F)O",
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"C1=CC=C(C=C1)SCCCC(=O)NCC(C(F)F)O",
"CC1=CC(=CC=C1)CSCC(=O)NCC(C(F)F)O",
"C1=CSC(=C1C#CCCO)CN(CCO)CC(F)F",
"CC1=CC(=C(C=C1)C)SCC(=O)NCC(C(F)F)O",
"CC1=CC=C(C=C1)SCCC(=O)NCC(C(F)F)O",
"C... | [
0.07893689721822739,
0.07796723395586014,
0.07738449424505234,
0.07711781561374664,
0.07519277930259705,
0.07517874985933304,
0.07215770334005356,
0.07194064557552338,
0.07055193185806274,
0.06244859844446182,
0.06182292848825455,
0.05956340581178665,
0.05941125378012657,
0.058890536427497... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,066 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M-H]- | null | null | 288.08753 | 60 | null | null | 131 | 792 | 0.045525 | CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C | 0.085277 | [
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CCOC(=O)C1=NC(=CS1)CC2CCC(CC2)(F)F",
"C1CCCN(CC1)C(=O)C2=CC=C(O2)CSC(F)F",
"C1CCC(CC1)NC(=O)C2=CC=C(O2)CSC(F)F",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"C1=CSC(=C1C#CCCO)CN(CCO)CC(F)F",
"C1=CC=C(C=C1)SCCCC(=O)NCC(C(F)F)O",
"CC1=CC=C(C=C1)CSCC(=O)NCC(C(F)F)O"... | [
0.08527722209692001,
0.08249834924936295,
0.07889629900455475,
0.0785353034734726,
0.0750189945101738,
0.07274133712053299,
0.07215980440378189,
0.07055099308490753,
0.07032462954521179,
0.06967539340257645,
0.06922578811645508,
0.06895140558481216,
0.06831397116184235,
0.06772267073392868... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,067 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M-H]- | null | null | 288.08753 | 30 | null | null | 404 | 792 | 0.011712 | C1=CC=C(C=C1)CCSCC(=O)NCC(C(F)F)O | 0.08646 | [
"C1=CC=C(C=C1)CCSCC(=O)NCC(C(F)F)O",
"CC1=CC=C(C=C1)CSCC(=O)NCC(C(F)F)O",
"C1=CC=C(C=C1)SCCCC(=O)NCC(C(F)F)O",
"CC1=CC(=CC=C1)CSCC(=O)NCC(C(F)F)O",
"CC1=CC(=C(C=C1)C)SCC(=O)NCC(C(F)F)O",
"C1=CSC(=C1C#CCCO)CN(CCO)CC(F)F",
"CC1=CC=C(C=C1)SCCC(=O)NCC(C(F)F)O",
"C1=C(SC(=C1)C#CCCO)CN(CCO)CC(F)F",
"CSCCC... | [
0.08645963668823242,
0.08598747849464417,
0.08333542943000793,
0.08316175639629364,
0.08152803033590317,
0.07945075631141663,
0.07912347465753555,
0.06953299045562744,
0.06949767470359802,
0.06872592866420746,
0.06823085248470306,
0.06783370673656464,
0.06451989710330963,
0.064201682806015... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,068 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M-H]- | null | null | 288.08753 | 20 | null | null | 217 | 792 | -0.012117 | CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F | 0.047654 | [
"CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F",
"CC1=CC(=CC2=C1CCN2S(=O)(=O)C(F)F)C(C)C",
"CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C",
"CC(C)(C)OC(=O)N1CCC2=C(C1C(F)F)C=CS2",
"CC1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"C1CCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CC(C)NC1C... | [
0.04765387997031212,
0.0310160294175148,
0.03065047226846218,
0.028116919100284576,
0.026306821033358574,
0.0261401254683733,
0.025594674050807953,
0.025511762127280235,
0.02420596033334732,
0.022333359345793724,
0.022116539999842644,
0.021076824516057968,
0.020748578011989594,
0.020469401... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,069 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M-H]- | null | null | 288.08753 | 60 | null | null | 123 | 792 | 0.045159 | CCOC(=O)C1=NC(=CS1)CC2CCC(CC2)(F)F | 0.086282 | [
"CCOC(=O)C1=NC(=CS1)CC2CCC(CC2)(F)F",
"C1CCC(CC1)NC(=O)C2=CC=C(O2)CSC(F)F",
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"C1CCCN(CC1)C(=O)C2=CC=C(O2)CSC(F)F",
"CC(C)CC1=C(SC(=N1)C2CCC(C2)(F)F)C(=O)O",
"CC1CCC(C1)NC(=O)C2=CC=C(O2)CSC(F)F",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"CC1=CC(=C(S1)CC(=O)N2CCC(... | [
0.08628162741661072,
0.08497993648052216,
0.08385150134563446,
0.0837983712553978,
0.07547098398208618,
0.07354241609573364,
0.07350193709135056,
0.06957733631134033,
0.0675034373998642,
0.06737607717514038,
0.0670819953083992,
0.06617505848407745,
0.06525450944900513,
0.06481725722551346,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,070 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M-H]- | null | null | 288.08753 | 30 | null | null | 364 | 792 | 0.005987 | CC1=CC=C(C=C1)CSCC(=O)NCC(C(F)F)O | 0.05915 | [
"CC1=CC=C(C=C1)CSCC(=O)NCC(C(F)F)O",
"C1=CC=C(C=C1)CCSCC(=O)NCC(C(F)F)O",
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CC1=CC(=CC=C1)CSCC(=O)NCC(C(F)F)O",
"CC1=CC(=C(C=C1)C)SCC(=O)NCC(C(F)F)O",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"CC1=CC=C(C=C1)SCCC(=O)NCC(C(F)F)O",
"C1=CC=C(C=C1)SCCCC(=O)NCC(C(F)F)... | [
0.059150323271751404,
0.05544998124241829,
0.053800057619810104,
0.05378255248069763,
0.05377576872706413,
0.053541701287031174,
0.05274078994989395,
0.05260268226265907,
0.04853948950767517,
0.0451829619705677,
0.04214078187942505,
0.03802705556154251,
0.03772694990038872,
0.0376995727419... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,071 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M-H]- | null | null | 288.08753 | 20 | null | null | 217 | 792 | -0.012074 | CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F | 0.047605 | [
"CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F",
"CC1=CC(=CC2=C1CCN2S(=O)(=O)C(F)F)C(C)C",
"CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C",
"CC(C)(C)OC(=O)N1CCC2=C(C1C(F)F)C=CS2",
"CC1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"C1CCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CC(C)NC1C... | [
0.04760545864701271,
0.03098836913704872,
0.03059912845492363,
0.028009939938783646,
0.026385292410850525,
0.026034021750092506,
0.025621045380830765,
0.025440245866775513,
0.024130290374159813,
0.022250931710004807,
0.02202322706580162,
0.021003391593694687,
0.02070286124944687,
0.0204625... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,072 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+Cl]- | null | null | 324.06421 | 20 | null | null | 224 | 792 | 0.007831 | CC1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F | 0.064798 | [
"CC1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C",
"CC1CCN(C1C)C2=CC=CC=C2S(=O)(=O)C(F)F",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F",
"C1CCC(CC1)NC(=O)C2=CC=C(O2)CSC(F)F",
"C1CCCN(CC1)C(=O)C2=CC=C(O2)CSC(F)F",
"C1CCCN(CC1)C2=CC=... | [
0.06479800492525101,
0.059339769184589386,
0.056933894753456116,
0.056294746696949005,
0.056211527436971664,
0.053152017295360565,
0.05051228031516075,
0.04993177950382233,
0.04977959394454956,
0.04951315000653267,
0.04941905289888382,
0.04886831343173981,
0.047699395567178726,
0.047390546... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,073 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+Cl]- | null | null | 324.06421 | 20 | null | null | 176 | 792 | 0.011146 | CC1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F | 0.062464 | [
"CC1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F",
"C1CCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C",
"CC1CCN(C1C)C2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CCC(CC1)NC(=O)C2=CC=C(O2)CSC(F)F",
"CC1=CC(=CC2=C1CCN2S(=O)(=O)C(F)F)C(C)C",
"CC(C)C1=NC=C(... | [
0.06246403977274895,
0.05821869149804115,
0.056288957595825195,
0.052834801375865936,
0.05232785642147064,
0.051080502569675446,
0.049392618238925934,
0.04849158972501755,
0.04832255467772484,
0.04808014631271362,
0.047268275171518326,
0.04693865403532982,
0.04459872469305992,
0.0444267988... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,074 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+Cl]- | null | null | 324.06421 | 60 | null | null | 336 | 792 | 0.037615 | C1=CC=C(C=C1)SCCCC(=O)NCC(C(F)F)O | 0.100106 | [
"C1=CC=C(C=C1)SCCCC(=O)NCC(C(F)F)O",
"C1=CSC(=C1C#CCCO)CN(CCO)CC(F)F",
"C1=CC=C(C=C1)CCSCC(=O)NCC(C(F)F)O",
"CC1=CC=C(C=C1)CSCC(=O)NCC(C(F)F)O",
"CC1=CC(=CC=C1)CSCC(=O)NCC(C(F)F)O",
"CC1=CC(=C(C=C1)C)SCC(=O)NCC(C(F)F)O",
"CC1=CC=C(C=C1)SCCC(=O)NCC(C(F)F)O",
"CSCCCC(=O)NCC(C1=C(C=CC=C1F)F)O",
"C1=C(S... | [
0.10010553896427155,
0.09812746196985245,
0.09811005741357803,
0.0951429158449173,
0.09507717192173004,
0.09077710658311844,
0.08755499869585037,
0.08601351082324982,
0.08552432060241699,
0.08488874137401581,
0.08445574343204498,
0.08228997886180878,
0.08212774246931076,
0.0801583454012870... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,075 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+Cl]- | null | null | 324.06421 | 15 | null | null | 135 | 792 | 0.014448 | CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F | 0.065681 | [
"CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F",
"CC1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CC1CCN(C1C)C2=CC=CC=C2S(=O)(=O)C(F)F",
"CC(C)C1=NC=C(S1)C2(CCC(CC2)(F)F)C(=O)O",
"CC1=CC(=CC2=C1CCN2S(=O)(=O)C(F)F)C(C)C",
"C1CCC(CC1)NC(=O)C2=CC=C(O2)CSC(F)F",
"CC1(C(CC1N)C2=C... | [
0.06568105518817902,
0.06453750282526016,
0.0577421672642231,
0.052247606217861176,
0.05206867679953575,
0.05175674706697464,
0.05091002956032753,
0.0494343563914299,
0.049061596393585205,
0.048053205013275146,
0.048012226819992065,
0.046859920024871826,
0.04549507051706314,
0.045089539140... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,076 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+Cl]- | null | null | 324.06421 | 20 | null | null | 112 | 792 | 0.017187 | CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C | 0.047895 | [
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F",
"CC(C)NC1CCCS(=O)(=O)C2=C1C=C(C=C2F)F",
"C1CCC(CC1)NC(=O)C2=CC=C(O2)CSC(F)F",
"C1CCCN(CC1)C(=O)C2=CC=C(O2)CSC(F)F",
"CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C",
"CC1=CC=C(C=C1)CSC... | [
0.047895174473524094,
0.04637426882982254,
0.04470277577638626,
0.043362461030483246,
0.04216836020350456,
0.04195152223110199,
0.04009990766644478,
0.0389399528503418,
0.038202524185180664,
0.03778809681534767,
0.036650434136390686,
0.03631135821342468,
0.03606713190674782,
0.036029122769... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,077 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+FA]- | null | null | 334.09301 | 20 | null | null | 413 | 792 | 0.000307 | CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C | 0.059014 | [
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"C1CCC(CC1)NC(=O)C2=CC=C(O2)CSC(F)F",
"CC1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CCCN(CC1)C(=O)C2=CC=C(O2)CSC(F)F",
"C1CCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CC(C)(C)OC(=O)N1C... | [
0.059013888239860535,
0.05770178139209747,
0.05702528730034828,
0.054694533348083496,
0.05467447638511658,
0.05255073308944702,
0.052091728895902634,
0.05174160748720169,
0.04917771369218826,
0.04889414459466934,
0.046750474721193314,
0.046402592211961746,
0.045217059552669525,
0.044342596... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,078 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+FA]- | null | null | 334.09301 | 20 | null | null | 349 | 792 | -0.00164 | CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C | 0.052525 | [
"CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F",
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"CC1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C(F)F",
"C1CCC(CC1)NC(=O)C2=CC=C(O2)CSC(F)F",
"CC(C)NC1CCCS(... | [
0.05252475291490555,
0.05247632786631584,
0.050987523049116135,
0.050695475190877914,
0.04919758439064026,
0.047331757843494415,
0.04690210148692131,
0.04628390073776245,
0.04457351565361023,
0.044556889683008194,
0.04327911511063576,
0.042644061148166656,
0.04153599590063095,
0.0405688062... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,079 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+FA]- | null | null | 334.09301 | 60 | null | null | 207 | 792 | 0.021048 | CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C | 0.068528 | [
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"C1CCC(CC1)NC(=O)C2=CC=C(O2)CSC(F)F",
"C1CCCN(CC1)C(=O)C2=CC=C(O2)CSC(F)F",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"CC1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F",
"CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C",
"CC1=CC(=CC2=C1CCN... | [
0.06852756440639496,
0.06746003031730652,
0.06584135442972183,
0.06356430053710938,
0.05990121513605118,
0.058260977268218994,
0.057043008506298065,
0.05580262094736099,
0.05570394545793533,
0.05567028373479843,
0.055191926658153534,
0.05393287539482117,
0.05383666604757309,
0.052606604993... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,080 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+FA]- | null | null | 334.09301 | 15 | null | null | 138 | 792 | 0.00675 | CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F | 0.05896 | [
"CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F",
"CC1=CC(=CC2=C1CCN2S(=O)(=O)C(F)F)C(C)C",
"CC(C)(C)OC(=O)N1CCC2=C(C1C(F)F)C=CS2",
"CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C",
"CC(C)NC1CCCS(=O)(=O)C2=C1C=C(C=C2F)F",
"CC1=C(C=CC(=C1)S(=O)(=O)N)C2CCC(CC2)(F)F",
"C1CCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CC1CCC(... | [
0.058960288763046265,
0.041215259581804276,
0.04000956565141678,
0.0343649722635746,
0.03401610627770424,
0.03246535733342171,
0.032325174659490585,
0.031412556767463684,
0.031094271689653397,
0.03040020540356636,
0.02993575669825077,
0.029589738696813583,
0.028599176555871964,
0.028537165... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,081 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+FA]- | null | null | 334.09301 | 20 | null | null | 195 | 792 | -0.000239 | CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F | 0.055858 | [
"CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C(F)F",
"CC1=CC(=CC2=C1CCN2S(=O)(=O)C(F)F)C(C)C",
"CC(C)(C)OC(=O)N1CCC2=C(C1C(F)F)C=CS2",
"CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C",
"CC(C)NC1CCCS(=O)(=O)C2=C1C=C(C=C2F)F",
"C1CCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CC1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F",
"CC1=C(C=CC(... | [
0.055858321487903595,
0.03993546962738037,
0.03811265528202057,
0.03728129714727402,
0.03496399521827698,
0.03483160585165024,
0.03389468789100647,
0.03335215896368027,
0.03098446875810623,
0.030717208981513977,
0.029974861070513725,
0.029602130874991417,
0.02929440326988697,
0.02873993664... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,082 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+H-H2O]+ | null | null | 272.09152 | 20 | null | null | 454 | 792 | 0.038748 | CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C | 0.106002 | [
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"C1CCCN(CC1)C(=O)C2=CC=C(O2)CSC(F)F",
"C1CCC(CC1)NC(=O)C2=CC=C(O2)CSC(F)F",
"CCCNC1C(S(=O)(=O)C2=C1C=C(C=C2F)F)CC",
"CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C",
"CC(C)NC1CCCS(=O)(=O)C2=C1C=C(C=C2F)F",
"C1=CSC(=C1C#CCCO)CN... | [
0.10600189119577408,
0.0975591391324997,
0.09488274157047272,
0.09020062536001205,
0.08520981669425964,
0.08433710038661957,
0.08169908076524734,
0.08160722255706787,
0.08073491603136063,
0.08061389625072479,
0.08030357956886292,
0.07936330139636993,
0.07842905074357986,
0.0784240886569023... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,083 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+H-H2O]+ | null | null | 272.09152 | 20 | null | null | 390 | 792 | 0.067578 | CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C | 0.124039 | [
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"COCCNCC1=CC(=C(C(=C1)F)SC2COC2)F",
"C1CS(=O)(=O)CC1CCNCC2=C(C(=CC=C2)F)F",
"CC1(CCCCN1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"CC1CCCC(N1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"COC(=O)C1=CC(=C(C=C1F)F)NCCCCSC",
"CC1=CC(=C(S1)CC(=O)N2CCC... | [
0.12403900176286697,
0.1204184740781784,
0.11785277724266052,
0.11773540079593658,
0.11445024609565735,
0.11123618483543396,
0.11037062853574753,
0.1098204180598259,
0.10974432528018951,
0.10878050327301025,
0.10734652727842331,
0.10677681863307953,
0.10619475692510605,
0.10588304698467255... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,084 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+H-H2O]+ | null | null | 272.09152 | 60 | null | null | 168 | 792 | 0.080941 | COC(=O)C1=CC(=C(C=C1F)F)NCCCCSC | 0.128129 | [
"COC(=O)C1=CC(=C(C=C1F)F)NCCCCSC",
"COCCNCC1=CC(=C(C(=C1)F)SC2COC2)F",
"COC(=O)C1=C(C(=C(C=C1)NCCCCSC)F)F",
"CC1(CCCCN1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"C1CS(=O)(=O)CC1CCNCC2=C(C(=CC=C2)F)F",
"CC1CCCC(N1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CC1=CC(=C(S1)CC(=O)N2CCC(C(C2... | [
0.12812873721122742,
0.1230696588754654,
0.12284685671329498,
0.12021727114915848,
0.11508837342262268,
0.11397725343704224,
0.11188849806785583,
0.11134207248687744,
0.1111348569393158,
0.10943356901407242,
0.10861432552337646,
0.10821499675512314,
0.10784296691417694,
0.10710947215557098... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,085 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+H-H2O]+ | null | null | 272.09152 | 30 | null | null | 184 | 792 | 0.080556 | COC(=O)C1=CC(=C(C=C1F)F)NCCCCSC | 0.121829 | [
"COC(=O)C1=CC(=C(C=C1F)F)NCCCCSC",
"CC1(CCCCN1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"COCCNCC1=CC(=C(C(=C1)F)SC2COC2)F",
"COC(=O)C1=C(C(=C(C=C1)NCCCCSC)F)F",
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CC1CCCC(N1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"CC1=CC(=C(S1)CC(=O)N2CCC(C(C2)(F)F)O)C",
"C1CS(=O)(=O)CC1CCNCC2=C(C(=... | [
0.121829092502594,
0.1217808872461319,
0.12123319506645203,
0.11762981116771698,
0.11707627773284912,
0.11587619036436081,
0.11341515183448792,
0.11304110288619995,
0.11160296201705933,
0.11154330521821976,
0.11072751879692078,
0.10893212258815765,
0.10889870673418045,
0.10743431746959686,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,086 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+H-H2O]+ | null | null | 272.09152 | 20 | null | null | 332 | 792 | 0.062108 | CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C | 0.118786 | [
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"CC1(CCCCN1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"C1CCCN(CC1)C(=O)C2=CC=C(O2)CSC(F)F",
"CC1CCCC(N1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"CCOC(=O)C1=NC(=CS1)CC2CCC(CC2)(F)F",
"CC1=CC(=C(S1)CC(=O)N2CCC(C(C2)(F)F)O)C",
"COCCNCC1=CC(=C(C(... | [
0.11878646910190582,
0.11026144027709961,
0.10986481606960297,
0.10547168552875519,
0.1050528883934021,
0.10276517271995544,
0.10239176452159882,
0.10156919807195663,
0.10095243901014328,
0.10051710158586502,
0.09951195120811462,
0.0993744432926178,
0.0985550805926323,
0.0975370705127716,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,087 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+H]+ | null | null | 290.10208 | 20 | null | null | 474 | 792 | 0.064179 | CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C | 0.134601 | [
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"CC1(CS(=O)CC(N1)C2=CC=C(C=C2)OC(F)F)C",
"C1COCCN1CCOC2=CC(=C(C=C2)C(F)F)S",
"C1CS(=O)(=O)CC1CCNCC2=C(C(=CC=C2)F)F",
"C1CCCN(CC1)C(=O)C2=CC=C(O2)CSC(F)F",
"CC1(CCCCN1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"CCCNC1C(S(=O)(=O)C2=C1... | [
0.1346011608839035,
0.1274789273738861,
0.12046276777982712,
0.1203213632106781,
0.12024545669555664,
0.11841171979904175,
0.11839815229177475,
0.11602212488651276,
0.11564047634601593,
0.11552362143993378,
0.11506988108158112,
0.11443589627742767,
0.1137000024318695,
0.11295804381370544,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,088 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+H]+ | null | null | 290.10208 | 20 | null | null | 462 | 792 | 0.077009 | CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C | 0.145982 | [
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"CC1(CCCCN1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"CC1(CS(=O)CC(N1)C2=CC=C(C=C2)OC(F)F)C",
"CC1CCCC(N1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"C1CCCN(CC1)C(=O)C2=CC=C(O2)CSC(F)F",
"C1CS(=O)(=O)CC1CCNCC2=C(C(=CC=C2)F)F",
"CC1=CC(=C(C=C1)C... | [
0.14598163962364197,
0.13891303539276123,
0.13567925989627838,
0.1321115791797638,
0.13082993030548096,
0.1297769993543625,
0.12941941618919373,
0.12874747812747955,
0.12714911997318268,
0.12711459398269653,
0.1266087293624878,
0.12622863054275513,
0.1258833408355713,
0.12583130598068237,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,089 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+H]+ | null | null | 290.10208 | 60 | null | null | 178 | 792 | 0.089426 | COCCNCC1=CC(=C(C(=C1)F)SC2COC2)F | 0.131071 | [
"COCCNCC1=CC(=C(C(=C1)F)SC2COC2)F",
"CC1(CCCCN1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"COC(=O)C1=CC(=C(C=C1F)F)NCCCCSC",
"CC1CCCC(N1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"COC(=O)C1=C(C(=C(C=C1)NCCCCSC)F)F",
"CC1=CC(=C(S1)CC(=O)N2CCC(C(C2)(F)F)O)C",
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CC1=CC(=C(C=C1)C)S(=O)(=O)N... | [
0.13107053935527802,
0.12867435812950134,
0.12662984430789948,
0.1230311170220375,
0.12237048894166946,
0.12207809835672379,
0.12196410447359085,
0.12151134014129639,
0.12044335901737213,
0.11960399150848389,
0.1185808777809143,
0.11800059676170349,
0.1175796315073967,
0.11730831116437912,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,090 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+H]+ | null | null | 290.10208 | 15 | null | null | 563 | 792 | 0.048474 | CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C | 0.140105 | [
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CC1=C(C(=C(C=C1)F)C(C2CCCCS2(=O)=O)N)F",
"CC1(C(CC1N)C2=CC=C(C=C2)S(=O)(=O)C(F)F)C",
"CC1=CC(=C(C(=C1)F)C2CN2S(=O)(=O)C(C)(C)C)F",
"CC1=C(C(=C(C=C1)C(C2CCCCS2(=O)=O)N)F)F",
"CC1(CS(=O)CC(N1)C2=CC=C(C=C2)OC(F)F)C",
"CC1=... | [
0.1401045173406601,
0.13630229234695435,
0.12380440533161163,
0.12312059849500656,
0.12111911177635193,
0.12055444717407227,
0.12012109905481339,
0.11852909624576569,
0.11829811334609985,
0.11800950765609741,
0.11759861558675766,
0.11661989986896515,
0.11626638472080231,
0.1151231080293655... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,091 | test | Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 | [M+H]+ | null | null | 290.10208 | 20 | null | null | 287 | 792 | 0.081863 | CCOC(=O)C1=NC(=CS1)CC2CCC(CC2)(F)F | 0.127765 | [
"CCOC(=O)C1=NC(=CS1)CC2CCC(CC2)(F)F",
"CC1(CCCCN1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"CC1(CC2=C(C(=O)C1)SC(=N2)CCOCC(F)F)C",
"CC1CCCC(N1S(=O)(=O)C2=CC(=C(C=C2)F)F)C",
"CC1=CC(=C(C=C1)C)S(=O)(=O)N2CCC(CC2)(F)F",
"CC(C)CC1=C(SC(=N1)C2CCC(C2)(F)F)C(=O)O",
"CCNC1C(C(S(=O)(=O)C2=C1C=C(C=C2F)F)C)C",
"C1CCCN(CC1)... | [
0.12776491045951843,
0.12728582322597504,
0.12535476684570312,
0.12455803900957108,
0.1234210953116417,
0.12299131602048874,
0.1189436987042427,
0.11849447339773178,
0.11837063729763031,
0.11781531572341919,
0.11680515110492706,
0.1167612075805664,
0.1157289668917656,
0.11566129326820374,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,092 | test | CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C | [M-H]- | null | null | 342.05877 | 20 | null | null | 41 | 444 | 0.095454 | CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C | 0.145695 | [
"CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C",
"CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C",
"CN(CC#N)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N2CCCC2",
"CC(C)(C(=O)O)N1CCN(CC1)S(=O)(=O)C2=C(SC=C2)C#N",
"C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NCCC#N",
"CN(C)S(=O)(=O)C1=CN=C(C=C1)SCC(=O)N2CCCC2=O",
"CNS(=O)(=O)C1=... | [
0.14569534361362457,
0.1397271454334259,
0.12354806065559387,
0.12284372001886368,
0.12251998484134674,
0.11753461509943008,
0.11718689650297165,
0.11418738961219788,
0.11317461729049683,
0.11141671240329742,
0.1080501452088356,
0.10748794674873352,
0.1073501855134964,
0.10656727850437164,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,093 | test | CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C | [M-H]- | null | null | 342.05877 | 20 | null | null | 29 | 444 | 0.088635 | CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C | 0.134646 | [
"CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C",
"CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C",
"CN(CC#N)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N2CCCC2",
"CC(C)(C(=O)O)N1CCN(CC1)S(=O)(=O)C2=C(SC=C2)C#N",
"C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NCCC#N",
"CN(C)S(=O)(=O)C1=CN=C(C=C1)SCC(=O)N2CCCC2=O",
"CNS(=O)(=O)C1=... | [
0.13464592397212982,
0.1266825795173645,
0.11705111712217331,
0.10959949344396591,
0.10959620773792267,
0.10714253783226013,
0.10530935227870941,
0.10092030465602875,
0.10076738893985748,
0.09937791526317596,
0.0991719588637352,
0.09802999347448349,
0.09702011942863464,
0.09524416923522949... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,094 | test | CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C | [M-H]- | null | null | 342.05877 | 60 | null | null | 28 | 444 | 0.098473 | CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C | 0.140363 | [
"CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C",
"CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C",
"C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NCCC#N",
"CC(C)(C(=O)O)N1CCN(CC1)S(=O)(=O)C2=C(SC=C2)C#N",
"CN(CC#N)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N2CCCC2",
"CS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)NCCCN2C=CC=N2",
"CNS(=O)(=O)C... | [
0.14036284387111664,
0.1398896723985672,
0.12037251144647598,
0.11848518997430801,
0.11778071522712708,
0.11634470522403717,
0.11473023891448975,
0.1142960637807846,
0.11235027015209198,
0.10802803933620453,
0.10779900848865509,
0.10528406500816345,
0.10518855601549149,
0.10462723672389984... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,095 | test | CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C | [M-H]- | null | null | 342.05877 | 30 | null | null | 8 | 444 | 0.06624 | CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C | 0.088446 | [
"CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C",
"CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C",
"CC1=CC=C(S1)S(=O)(=O)N2CCC3(CC2)C(=O)N(C(=O)N3)C",
"CN(CC#N)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N2CCCC2",
"CC1=CC=C(S1)S(=O)(=O)N2CCC(CC2)N3C(=O)CNC3=O",
"CC(=O)OC1(CCC1)C(=O)NC2=C(N=C(S2)SC)C(=O)NC",
"CCC1=CC=C(S1)S... | [
0.0884459912776947,
0.08428257703781128,
0.07216132432222366,
0.0700373724102974,
0.069805808365345,
0.06762193888425827,
0.06658576428890228,
0.06623972952365875,
0.061457738280296326,
0.06049249321222305,
0.05819069966673851,
0.057794682681560516,
0.057659294456243515,
0.0570007413625717... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,096 | test | CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C | [M-H]- | null | null | 342.05877 | 20 | null | null | 17 | 444 | 0.066518 | CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C | 0.094446 | [
"CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C",
"CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C",
"CN(CC#N)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N2CCCC2",
"CC1=CC=C(S1)S(=O)(=O)N2CCC(CC2)N3C(=O)CNC3=O",
"CC1=CC=C(S1)S(=O)(=O)N2CCC3(CC2)C(=O)N(C(=O)N3)C",
"CC(C)(C(=O)O)N1CCN(CC1)S(=O)(=O)C2=C(SC=C2)C#N",
"CC(=O)OC1(C... | [
0.09444580972194672,
0.08737073838710785,
0.08681637793779373,
0.0760396346449852,
0.0755155086517334,
0.073548823595047,
0.07260486483573914,
0.07203233242034912,
0.0713585689663887,
0.07093788683414459,
0.06991931796073914,
0.06946756690740585,
0.06942878663539886,
0.069342240691185,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,097 | test | CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C | [M+H]+ | null | null | 344.07332 | 20 | null | null | 34 | 444 | 0.096353 | CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C | 0.149965 | [
"CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C",
"CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C",
"CN(CC#N)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N2CCCC2",
"C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NCCC#N",
"CNS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C#N",
"CN(C)S(=O)(=O)C1=CN=C(C=C1)SCC(=O)N2CCCC2=O",
"CN(CC#N)S(=O)(... | [
0.14996540546417236,
0.14472103118896484,
0.13273946940898895,
0.12855535745620728,
0.12378594279289246,
0.12134397029876709,
0.11941345036029816,
0.11529232561588287,
0.11450296640396118,
0.11261366307735443,
0.11100072413682938,
0.11025555431842804,
0.10830764472484589,
0.108250871300697... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,098 | test | CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C | [M+H]+ | null | null | 344.07332 | 20 | null | null | 12 | 444 | 0.092922 | CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C | 0.132755 | [
"CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C",
"CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C",
"CCOC(=O)C1=CN2C(=N1)C=CC=C2SCCNS(=O)(=O)C",
"CN(C)S(=O)(=O)C1=CN=C(C=C1)SCC(=O)N2CCCC2=O",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CN2CSCC2=O",
"C1C(N2C(S1)C(C2=O)C(CSCCN3C=CN=C3)O)C(=O)O",
"CN=C1N(C(=O)C(S1)CC(=O)N... | [
0.13275466859340668,
0.13112173974514008,
0.10086904466152191,
0.0981634110212326,
0.09803307801485062,
0.09783206880092621,
0.09764424711465836,
0.09721754491329193,
0.0952959954738617,
0.0934050977230072,
0.09292739629745483,
0.09292171895503998,
0.0921359732747078,
0.09048609435558319,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,099 | test | CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C | [M+H]+ | null | null | 344.07332 | 60 | null | null | 9 | 444 | 0.076323 | CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C | 0.107914 | [
"CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C",
"CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C",
"CC1=CC(=NO1)NC(=O)COC(=O)CSC(=S)N2CCCC2",
"CCOC(=O)C1=CN2C(=N1)C=CC=C2SCCNS(=O)(=O)C",
"COC(=O)C1(CCSCC1)NC(=O)C2=CN=C(NC2=O)SC",
"COC(=O)CNC(=O)CNC(=O)CCSSC1=CC=CC=N1",
"CCCC(=O)N1CSCC1C(=O)NCC2=NC(=CS2)C(=O)... | [
0.10791438817977905,
0.10286594927310944,
0.08139999210834503,
0.08103601634502411,
0.08103007078170776,
0.08094118535518646,
0.07804638892412186,
0.07761078327894211,
0.07632257044315338,
0.07477165758609772,
0.07420540601015091,
0.07354385405778885,
0.07165122032165527,
0.071536742150783... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,100 | test | CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C | [M+H]+ | null | null | 344.07332 | 15 | null | null | 3 | 444 | 0.099871 | CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C | 0.121339 | [
"CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C",
"CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C",
"CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C",
"CN(CC#N)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N2CCCC2",
"C1C(N2C(S1)C(C2=O)C(CSCCN3C=CN=C3)O)C(=O)O",
"C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NCCC#N",
"CN(C)S(=O)(=O)C1=CC=C(... | [
0.12133900076150894,
0.11301156133413315,
0.09987093508243561,
0.09576188772916794,
0.0944356843829155,
0.09234917163848877,
0.09219598770141602,
0.08814283460378647,
0.08689652383327484,
0.08645012974739075,
0.08542939275503159,
0.08344504982233047,
0.08270889520645142,
0.0812634527683258... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,101 | test | CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C | [M+H]+ | null | null | 344.07332 | 20 | null | null | 3 | 444 | 0.100483 | CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C | 0.127353 | [
"CCCCCCS(=O)(=O)C1=NN2C(=O)C(=CN=C2S1)C(=O)C",
"CCCCCCS(=O)(=O)C1=NN2C=C(C(=O)N=C2S1)C(=O)C",
"CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C",
"CN(CC#N)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N2CCCC2",
"C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NCCC#N",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CN2CSCC2=O",
"C1C(N2C(S1)C(C2=O)C(C... | [
0.1273527592420578,
0.11944635957479477,
0.10048281401395798,
0.09850296378135681,
0.09696446359157562,
0.09599771350622177,
0.09521939605474472,
0.09285913407802582,
0.09270192682743073,
0.0917922705411911,
0.08758014440536499,
0.08679454028606415,
0.08605770021677017,
0.08537127822637558... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,102 | test | Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 | [M+H]+ | null | null | 340.08964 | 20 | null | null | 109 | 265 | 0.127227 | CCOC(=O)C1=C2C3=C(N=C(N=C3S1)SC)N(NC(N2)C)C | 0.186134 | [
"CCOC(=O)C1=C2C3=C(N=C(N=C3S1)SC)N(NC(N2)C)C",
"CC1=NN(C(=C1)N2CCC(C2=O)SC3=NN=C(O3)CSC)C",
"CN(C1CC2=C(CN=C(N2C1)C3=NC=CS3)C(=O)OC)SN",
"CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCC(=O)N3CCCC3",
"CC1=CN=C(S1)NC2=NC=CN=C2C3CCCN3S(=O)(=O)C",
"CN(C)S(=O)(=O)N1CCCC1C2=NC=CN=C2C3=CN=CS3",
"CS(=O)(=O)N1CCC(CC1)NC2=NN=C(... | [
0.1861337274312973,
0.18327689170837402,
0.17833185195922852,
0.17104148864746094,
0.16947391629219055,
0.16935968399047852,
0.16882094740867615,
0.16468195617198944,
0.16420122981071472,
0.16347326338291168,
0.1634530872106552,
0.1615903228521347,
0.16156376898288727,
0.16152247786521912,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,103 | test | Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 | [M+H]+ | null | null | 340.08964 | 20 | null | null | 104 | 265 | 0.135142 | CN(C1CC2=C(CN=C(N2C1)C3=NC=CS3)C(=O)OC)SN | 0.19855 | [
"CN(C1CC2=C(CN=C(N2C1)C3=NC=CS3)C(=O)OC)SN",
"CCOC(=O)C1=C2C3=C(N=C(N=C3S1)SC)N(NC(N2)C)C",
"CC1=NN(C(=C1)N2CCC(C2=O)SC3=NN=C(O3)CSC)C",
"CC1=CN=C(S1)NC2=NC=CN=C2C3CCCN3S(=O)(=O)C",
"CS(=O)(=O)N1CCC(CC1)NC2=NN=C(S2)C3=CC=CC=N3",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)CSC2=NN=NN2C3CC3",
"CN(C)S(=O)(=O)N1CCCC1C2=NC=... | [
0.19854974746704102,
0.19774456322193146,
0.1962222456932068,
0.17990705370903015,
0.1770465224981308,
0.176027312874794,
0.17588354647159576,
0.17550712823867798,
0.17265459895133972,
0.17256474494934082,
0.1707799732685089,
0.17019078135490417,
0.16886745393276215,
0.16781775653362274,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,104 | test | Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 | [M+H]+ | null | null | 340.08964 | 45 | null | null | 2 | 265 | 0.09606 | CNSNC1CC2=C(CN=C(N2C1)C3=NC=CS3)C(=O)OC | 0.096561 | [
"CNSNC1CC2=C(CN=C(N2C1)C3=NC=CS3)C(=O)OC",
"Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1",
"CCNC(=O)CNC(=O)CCN1C(=NNC1=S)C2=CC=CS2",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=CC(=C2)OC",
"CCCNC(=O)CNC(=O)CN1C(=NNC1=S)C2=CC=CS2",
"CC1=CC(=O)NC(=N1)SCC(=O)NCCSC2=NC=CN2C",
"CC1=CC(=O)NC(=N1)NCCNC(=O)CSC2=NC(=CS2)C",
"COCC... | [
0.09656133502721786,
0.09606010466814041,
0.09175372123718262,
0.0912381038069725,
0.08996842056512833,
0.0851016566157341,
0.08355079591274261,
0.08008632063865662,
0.07989250123500824,
0.07952898740768433,
0.07839833945035934,
0.07788010686635971,
0.07745273411273956,
0.07668056339025497... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,105 | test | Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 | [M+H]+ | null | null | 340.08964 | 60 | null | null | 1 | 265 | 0.095382 | Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 | 0.095382 | [
"Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=CC(=C2)OC",
"CCNC(=O)CNC(=O)CCN1C(=NNC1=S)C2=CC=CS2",
"CCCNC(=O)CNC(=O)CN1C(=NNC1=S)C2=CC=CS2",
"CC1=CC(=O)NC(=N1)NCCNC(=O)CSC2=NC(=CS2)C",
"CNSNC1CC2=C(CN=C(N2C1)C3=NC=CS3)C(=O)OC",
"CC1=CC(=O)NC(=N1)SCC(=O)NCCSC2=NC=CN2C",
"CC(=... | [
0.09538199007511139,
0.09473983943462372,
0.08999904245138168,
0.08895773440599442,
0.08772803843021393,
0.0840478390455246,
0.08142346888780594,
0.07910074293613434,
0.07767746597528458,
0.07694771885871887,
0.07598560303449631,
0.07536913454532623,
0.07496257871389389,
0.0745608359575271... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,106 | test | Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 | [M+H]+ | null | null | 340.08964 | 20 | null | null | 223 | 265 | 0.012507 | C1CCCC(CC1)NC(=O)CSC2=NN3C(=O)C=NN=C3S2 | 0.098251 | [
"C1CCCC(CC1)NC(=O)CSC2=NN3C(=O)C=NN=C3S2",
"CC1=NN=C2N(C1=O)N=C(S2)SCC(=O)N3CCCCCC3",
"CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCC(=O)N3CCCC3",
"CC1CCN(CC1)C(=O)CSC2=NN3C(=O)C(=NN=C3S2)C",
"CC1=NN=C2N(C1=O)N=C(S2)SCC(=O)NC3CCCCC3",
"CN(C1CCN(CC1)C2=C(N3C=CSC3=N2)C#N)S(=O)(=O)C",
"CCN1C(=O)C2=C(N=C(S2)N3CCCC3)N=C1S... | [
0.09825058281421661,
0.09352431446313858,
0.09254441410303116,
0.09179306030273438,
0.08859669417142868,
0.08201797306537628,
0.07940023392438889,
0.07069651782512665,
0.069652259349823,
0.06461362540721893,
0.06395657360553741,
0.06312812864780426,
0.061949752271175385,
0.0613188445568084... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,107 | test | Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 | [M+H]+ | null | null | 340.08964 | 60 | null | null | 1 | 265 | 0.095984 | Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 | 0.095984 | [
"Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=CC(=C2)OC",
"CCNC(=O)CNC(=O)CCN1C(=NNC1=S)C2=CC=CS2",
"CCCNC(=O)CNC(=O)CN1C(=NNC1=S)C2=CC=CS2",
"CC1=CC(=O)NC(=N1)NCCNC(=O)CSC2=NC(=CS2)C",
"CNSNC1CC2=C(CN=C(N2C1)C3=NC=CS3)C(=O)OC",
"CC1=CC(=O)NC(=N1)SCC(=O)NCCSC2=NC=CN2C",
"CC(=... | [
0.09598363935947418,
0.09514215588569641,
0.08982329070568085,
0.08874241262674332,
0.08799649029970169,
0.0847032368183136,
0.08162644505500793,
0.0793752446770668,
0.07813914120197296,
0.07797765731811523,
0.07664310932159424,
0.07576756179332733,
0.07519568502902985,
0.07506809383630753... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,108 | test | Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 | [M+H]+ | null | null | 340.08964 | 20 | null | null | 223 | 265 | 0.012431 | C1CCCC(CC1)NC(=O)CSC2=NN3C(=O)C=NN=C3S2 | 0.098184 | [
"C1CCCC(CC1)NC(=O)CSC2=NN3C(=O)C=NN=C3S2",
"CC1=NN=C2N(C1=O)N=C(S2)SCC(=O)N3CCCCCC3",
"CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCC(=O)N3CCCC3",
"CC1CCN(CC1)C(=O)CSC2=NN3C(=O)C(=NN=C3S2)C",
"CC1=NN=C2N(C1=O)N=C(S2)SCC(=O)NC3CCCCC3",
"CN(C1CCN(CC1)C2=C(N3C=CSC3=N2)C#N)S(=O)(=O)C",
"CCN1C(=O)C2=C(N=C(S2)N3CCCC3)N=C1S... | [
0.09818368405103683,
0.09345059096813202,
0.09250959008932114,
0.09171022474765778,
0.08851271867752075,
0.08201529085636139,
0.07934724539518356,
0.07058581709861755,
0.0695170909166336,
0.06453458219766617,
0.06388335675001144,
0.06302233040332794,
0.061830200254917145,
0.061229787766933... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,109 | test | Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 | [M+H]+ | null | null | 340.08964 | 45 | null | null | 2 | 265 | 0.09655 | CNSNC1CC2=C(CN=C(N2C1)C3=NC=CS3)C(=O)OC | 0.097316 | [
"CNSNC1CC2=C(CN=C(N2C1)C3=NC=CS3)C(=O)OC",
"Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=CC(=C2)OC",
"CCNC(=O)CNC(=O)CCN1C(=NNC1=S)C2=CC=CS2",
"CCCNC(=O)CNC(=O)CN1C(=NNC1=S)C2=CC=CS2",
"CC1=CC(=O)NC(=N1)SCC(=O)NCCSC2=NC=CN2C",
"CC1=CC(=O)NC(=N1)NCCNC(=O)CSC2=NC(=CS2)C",
"CC1=... | [
0.09731550514698029,
0.09654989838600159,
0.09199497103691101,
0.09147486090660095,
0.08963479101657867,
0.08543339371681213,
0.08394625037908554,
0.08044693619012833,
0.08009643852710724,
0.07944187521934509,
0.07858704775571823,
0.07748693227767944,
0.07732934504747391,
0.076580286026000... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,110 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M-H]- | null | null | 290.12586 | 20 | null | null | 791 | 3,460 | 0.028717 | CN1C(=O)C(C(=O)N(C1=O)C)C=NCCCN2C=CN=C2 | 0.077446 | [
"CN1C(=O)C(C(=O)N(C1=O)C)C=NCCCN2C=CN=C2",
"CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC",
"CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1",
"CC(C)C(C(=O)C)NC(=O)CN1C(=O)N2C=CN=CC2=N1",
"CC(C)NC(=O)CNC1=C2C=NN(C2=NC=C1C(=O)O)C",
"CC(C)C1=NN2C=CN=C(C2=C1)NCC(=O)NCC(=O)O",
"C1=CC(=NC=C1C(=O)NCCCOCCO)N2C=NC=N2",
"CC(C)N... | [
0.07744598388671875,
0.07653319835662842,
0.07485009729862213,
0.07372335344552994,
0.06971944123506546,
0.06855051219463348,
0.06713418662548065,
0.06610050797462463,
0.06591318547725677,
0.06523332744836807,
0.0650327280163765,
0.0648019015789032,
0.06468702107667923,
0.06437306106090546... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,111 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M-H]- | null | null | 290.12586 | 20 | null | null | 1,596 | 3,460 | 0.005521 | CC(C)C(C(=O)C)NC(=O)CN1C(=O)N2C=CN=CC2=N1 | 0.068621 | [
"CC(C)C(C(=O)C)NC(=O)CN1C(=O)N2C=CN=CC2=N1",
"CN1C2=NC=C(C(=C2C=N1)NCCCCC(=O)N)C(=O)O",
"CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC",
"CC(C)NC(=O)CNC1=C2C=NN(C2=NC=C1C(=O)O)C",
"CC(C)C1=NN2C=CN=C(C2=C1)NCC(=O)NCC(=O)O",
"CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1",
"CC1=C(C=NC2=NC=NN12)C(=O)NCCCCCC(=O)O",
"CN1C... | [
0.06862133741378784,
0.0657426193356514,
0.06573960930109024,
0.060066189616918564,
0.059226445853710175,
0.057470712810754776,
0.057004474103450775,
0.05696342885494232,
0.056265491992235184,
0.055649057030677795,
0.05529926344752312,
0.05524642765522003,
0.05491526052355766,
0.0543944574... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,112 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M-H]- | null | null | 290.12586 | 60 | null | null | 1,886 | 3,460 | -0.008846 | CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1 | 0.062222 | [
"CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1",
"CN1C2=NC=C(C(=C2C=N1)NCCCCC(=O)N)C(=O)O",
"CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC",
"CNCCNC(=O)C1=CC2=C(N=C1)N(C(=O)N(C2=O)C)C",
"CC(C)C(C(=O)C)NC(=O)CN1C(=O)N2C=CN=CC2=N1",
"CC(C)NC(=O)CNC1=C2C=NN(C2=NC=C1C(=O)O)C",
"CCNCCNC(=O)C1=NC2=C(C(=C1)C)C(=O)NC(=O)N2",
... | [
0.06222236528992653,
0.05966664478182793,
0.058154456317424774,
0.05784304440021515,
0.057187773287296295,
0.05583219230175018,
0.05531557276844978,
0.053172267973423004,
0.052335284650325775,
0.052316561341285706,
0.05201799049973488,
0.05073718726634979,
0.04996180534362793,
0.0488888770... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,113 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M-H]- | null | null | 290.12586 | 30 | null | null | 1,861 | 3,460 | -0.003169 | CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC | 0.07226 | [
"CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC",
"CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1",
"CN1C2=NC=C(C(=C2C=N1)NCCCCC(=O)N)C(=O)O",
"CC(C)C(C(=O)C)NC(=O)CN1C(=O)N2C=CN=CC2=N1",
"CC1(CN(C(=O)[N+]1(CC=C)C=C(C#N)C(=O)[O-])C(=N)N)C",
"CCNCCNC(=O)C1=NC2=C(C(=C1)C)C(=O)NC(=O)N2",
"CCC1=C(N=NC(=N1)NC(=O)NC(CC#C)C(=O)... | [
0.0722598060965538,
0.06800027191638947,
0.06793013215065002,
0.06322495639324188,
0.061540134251117706,
0.06022006273269653,
0.05978274345397949,
0.059720832854509354,
0.058910757303237915,
0.05841754004359245,
0.05822325497865677,
0.057129956781864166,
0.056958287954330444,
0.05657019466... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,114 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M-H]- | null | null | 290.12586 | 20 | null | null | 1,507 | 3,460 | 0.017561 | CC(C)C(C(=O)C)NC(=O)CN1C(=O)N2C=CN=CC2=N1 | 0.077813 | [
"CC(C)C(C(=O)C)NC(=O)CN1C(=O)N2C=CN=CC2=N1",
"CNC(=O)C1=NC2=C(C3CCCCN3C(=O)N2C)C(=O)N1",
"C1CCN(CC1)C2=NC(=C3C(CC(=O)NC3=N2)C(=O)O)N",
"CC(C)C(=O)NC1=NC(=O)N2C=CN(C2=N1)C(=O)C(C)C",
"CC(C)NC(=O)CNC1=C2C=NN(C2=NC=C1C(=O)O)C",
"CC.C1COC(=O)N1C2=CN3C(=C2)C(=C(C=N3)C(=O)N)N",
"CC(C)C(C(=O)N)NC1=C2C=NN(C2=NC... | [
0.07781253010034561,
0.07155939191579819,
0.07067517936229706,
0.07014007866382599,
0.06856833398342133,
0.06820879131555557,
0.0668959692120552,
0.0662102922797203,
0.06477430462837219,
0.0647040605545044,
0.06453459709882736,
0.06299004703760147,
0.06298978626728058,
0.06279388070106506,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,115 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M-H]- | null | null | 290.12586 | 60 | null | null | 1,860 | 3,460 | -0.008623 | CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1 | 0.061723 | [
"CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1",
"CN1C2=NC=C(C(=C2C=N1)NCCCCC(=O)N)C(=O)O",
"CNCCNC(=O)C1=CC2=C(N=C1)N(C(=O)N(C2=O)C)C",
"CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC",
"CC(C)C(C(=O)C)NC(=O)CN1C(=O)N2C=CN=CC2=N1",
"CC(C)NC(=O)CNC1=C2C=NN(C2=NC=C1C(=O)O)C",
"CCNCCNC(=O)C1=NC2=C(C(=C1)C)C(=O)NC(=O)N2",
... | [
0.061722658574581146,
0.05882839858531952,
0.05756078287959099,
0.05734838917851448,
0.0570426844060421,
0.0555763877928257,
0.05491742491722107,
0.05285987630486488,
0.05236504226922989,
0.052082858979701996,
0.051915090531110764,
0.05019379407167435,
0.049989886581897736,
0.0485682263970... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,116 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M-H]- | null | null | 290.12586 | 30 | null | null | 1,816 | 3,460 | -0.002723 | CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1 | 0.065553 | [
"CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1",
"CN1C2=NC=C(C(=C2C=N1)NCCCCC(=O)N)C(=O)O",
"CC(C)C(C(=O)C)NC(=O)CN1C(=O)N2C=CN=CC2=N1",
"CC(C)NC(=O)CNC1=C2C=NN(C2=NC=C1C(=O)O)C",
"CNCCNC(=O)C1=CC2=C(N=C1)N(C(=O)N(C2=O)C)C",
"CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC",
"CN1C(=O)C(C(=O)N(C1=O)C)C=NCCCN2C=CN=C2",
"... | [
0.06555293500423431,
0.06189906969666481,
0.061896078288555145,
0.06165556609630585,
0.0611623078584671,
0.05986599624156952,
0.05875244736671448,
0.05787883698940277,
0.05766449123620987,
0.05704287439584732,
0.056093864142894745,
0.05483751744031906,
0.053979095071554184,
0.0536976382136... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,117 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M-H]- | null | null | 290.12586 | 20 | null | null | 1,438 | 3,460 | 0.018369 | CC(C)C(C(=O)C)NC(=O)CN1C(=O)N2C=CN=CC2=N1 | 0.077431 | [
"CC(C)C(C(=O)C)NC(=O)CN1C(=O)N2C=CN=CC2=N1",
"CNC(=O)C1=NC2=C(C3CCCCN3C(=O)N2C)C(=O)N1",
"C1CCN(CC1)C2=NC(=C3C(CC(=O)NC3=N2)C(=O)O)N",
"CC(C)C(=O)NC1=NC(=O)N2C=CN(C2=N1)C(=O)C(C)C",
"CC(C)NC(=O)CNC1=C2C=NN(C2=NC=C1C(=O)O)C",
"CC.C1COC(=O)N1C2=CN3C(=C2)C(=C(C=N3)C(=O)N)N",
"CC(C)C(C(=O)N)NC1=C2C=NN(C2=NC... | [
0.07743057608604431,
0.07074224948883057,
0.06998646259307861,
0.06939348578453064,
0.06831111758947372,
0.06756854057312012,
0.0665530115365982,
0.06573440134525299,
0.06415113806724548,
0.06364057958126068,
0.06317596882581711,
0.06253127008676529,
0.06233298406004906,
0.0622910521924495... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,118 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M-H]- | null | null | 290.12586 | 20 | null | null | 13 | 3,460 | 0.128583 | C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3 | 0.132658 | [
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3",
"C1CC1C2=NN(C(=O)C=C2)CCNC(=O)N3CCNC3=O",
"CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC",
"CN1CCN(CC1C2=NC=CN2)C(=O)C3=CC(=NO3)OC",
"CN1C=NN(C1=O)CCC(=O)NC2=C(C=CC(=C2)N)OC",
"CN1C=CC=C1C(N2CCN3C(=CC(=N3)C(=O)NO)C2)O",
"CCCON1C2CN(C1=O)CC(=C2)N3C=CC(=N3)C(=O)N",
"... | [
0.1326577365398407,
0.13247542083263397,
0.1320963054895401,
0.1302221715450287,
0.12964126467704773,
0.12958762049674988,
0.12956061959266663,
0.12937164306640625,
0.1290590465068817,
0.12880024313926697,
0.1286148875951767,
0.12860345840454102,
0.12858296930789948,
0.1284186691045761,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,119 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M-H]- | null | null | 290.12586 | 20 | null | null | 123 | 3,460 | 0.102629 | CCC1=NC(=NN1)C2CN(CCO2)C(=O)C3=NOC(=C3)C | 0.118903 | [
"CCC1=NC(=NN1)C2CN(CCO2)C(=O)C3=NOC(=C3)C",
"CN1C(=CC(=N1)CO)C(=O)NC2=NNC(=C2)C3CCCO3",
"CN1C(=CC=N1)C(=O)N2CCC(C2)C3=NOC(=N3)COC",
"CN1C(=CC=N1)C2CN(CCO2)C(=O)NCC3=NOC=C3",
"CC1=NOC(=N1)C2CCCN2C(=O)C3=CN(N=C3OC)C",
"CN1C=C(N=C1)C(=O)N2CCC(C2)C3=NOC(=N3)COC",
"CN1C(=CC=N1)C(=O)N2CC(C2)C3=NC(=NO3)CCOC",
... | [
0.11890308558940887,
0.11807546019554138,
0.11768798530101776,
0.11665734648704529,
0.11658036708831787,
0.11615757644176483,
0.11470019072294235,
0.11453869938850403,
0.11379441618919373,
0.11368395388126373,
0.11326111853122711,
0.11321890354156494,
0.11278960853815079,
0.112753979861736... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,120 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M-H]- | null | null | 290.12586 | 60 | null | null | 11 | 3,460 | 0.115168 | C1=CC(=NC=C1C(=O)NCCCOCCO)N2C=NC=N2 | 0.132626 | [
"C1=CC(=NC=C1C(=O)NCCCOCCO)N2C=NC=N2",
"CN1C2=C(CNCC2)C(=N1)C(=O)NC3CCC(=O)NC3=O",
"CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1",
"CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC",
"CCCON1C2CN(C1=O)CC(=C2)N3C=CC(=N3)C(=O)N",
"C1CN(CCN1)C2=NC=C(C=N2)OC3CC(=O)CNC3=O",
"C1CN2C(CNC2=O)CN1C(=O)CN3C=C(C=CC3=O)N",
"C1CC(... | [
0.13262639939785004,
0.1276148557662964,
0.125375896692276,
0.12007748335599899,
0.1190122738480568,
0.1182713657617569,
0.11750996112823486,
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0.1157161146402359,
0.11525414884090424,
0.11516839265823364,
0.11469050496816635,
0.11462754011154175,
0.1142631396651268,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,121 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M-H]- | null | null | 290.12586 | 30 | null | null | 144 | 3,460 | 0.085666 | CN1C=NN(C1=O)CCC(=O)NC2=C(C=CC(=C2)N)OC | 0.101218 | [
"CN1C=NN(C1=O)CCC(=O)NC2=C(C=CC(=C2)N)OC",
"CCN1C=NN=C1CNC(=O)CCNC(=O)C2=COC=C2",
"CN1C(=CC(=N1)CO)C(=O)NC2=NNC(=C2)C3CCCO3",
"CCC1=NC(=NN1)C2CN(CCO2)C(=O)C3=NOC(=C3)C",
"CCCON1C2CN(C1=O)CC(=C2)N3C=CC(=N3)C(=O)N",
"C1=CN(N=C1)CCCNC(=O)C2=CC=NN2CCC(=O)O",
"CN1C(=NN=N1)CC(=O)NCCOC2=CC=C(C=C2)OC",
"C1=CN... | [
0.10121823847293854,
0.10027910768985748,
0.10016292333602905,
0.09861240535974503,
0.0984237790107727,
0.09748876094818115,
0.0970289558172226,
0.09638363122940063,
0.09621968865394592,
0.09621375799179077,
0.09556525945663452,
0.09531897306442261,
0.09527957439422607,
0.09508983790874481... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,122 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M-H]- | null | null | 290.12586 | 20 | null | null | 409 | 3,460 | 0.070983 | CN1C(=CC(=N1)CO)C(=O)NC2=NNC(=C2)C3CCCO3 | 0.096838 | [
"CN1C(=CC(=N1)CO)C(=O)NC2=NNC(=C2)C3CCCO3",
"CCC1=NC(=NN1)C2CN(CCO2)C(=O)C3=NOC(=C3)C",
"CN1C(=CC=N1)C(=O)N2CCC(C2)C3=NOC(=N3)COC",
"CC1=CC(=NO1)CN(C)C(=O)C2=NOC(=N2)C3CCCN3",
"CN1C(=CC=N1)C2CN(CCO2)C(=O)NCC3=NOC=C3",
"CN1C=C(N=C1)C(=O)N2CCC(C2)C3=NOC(=N3)COC",
"CN1C=NN(C1=O)CCC(=O)NC2=C(C=CC(=C2)N)OC",... | [
0.09683830291032791,
0.09627087414264679,
0.09487107396125793,
0.09273657202720642,
0.0927257388830185,
0.09205079078674316,
0.09204265475273132,
0.09151057153940201,
0.09116540104150772,
0.09109774231910706,
0.09075340628623962,
0.09022701531648636,
0.09021709114313126,
0.0897506698966026... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,123 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M-H]- | null | null | 290.12586 | 20 | null | null | 1 | 3,460 | 0.13928 | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | 0.13928 | [
"Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O",
"C1=CC(=NC=C1C(=O)NCCCOCCO)N2C=NC=N2",
"CN1C(=O)C(C(=O)N(C1=O)C)C=NCCCN2C=CN=C2",
"CN1C2=C(CNCC2)C(=N1)C(=O)NC3CCC(=O)NC3=O",
"CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1",
"CC(C1=NC(=NO1)C2=CNC(=O)N=C2)OC3CCNCC3",
"C1CC(CN(C1)C(=O)CN2C(=O)CNC2=O)C3=CC=NN3",
"COCCNCC1=CC... | [
0.13928018510341644,
0.13329748809337616,
0.1225549504160881,
0.12028026580810547,
0.12019094824790955,
0.12014700472354889,
0.11986362934112549,
0.11863379180431366,
0.11740250885486603,
0.11667362600564957,
0.11631570011377335,
0.1161583960056305,
0.1157614067196846,
0.11556369811296463,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,124 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M-H]- | null | null | 290.12586 | 20 | null | null | 3 | 3,460 | 0.124975 | C1=CC(=NC=C1C(=O)NCCCOCCO)N2C=NC=N2 | 0.132057 | [
"C1=CC(=NC=C1C(=O)NCCCOCCO)N2C=NC=N2",
"CN1C2=C(CNCC2)C(=N1)C(=O)NC3CCC(=O)NC3=O",
"Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O",
"CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3",
"C1CN(CCN1)C2=NC=C(C=N2)OC3CC(=O)CNC3=O",
"C1CC(CN(C1)C(=O)CN2C(=O)CNC2=O)C3=NC=CN3",
"C1CC(CN(C... | [
0.1320572942495346,
0.12655574083328247,
0.12497533857822418,
0.12264538556337357,
0.12167216837406158,
0.12145601212978363,
0.12078748643398285,
0.12026451528072357,
0.11948932707309723,
0.11931924521923065,
0.11866289377212524,
0.11820082366466522,
0.11811421066522598,
0.1178900897502899... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,125 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M-H]- | null | null | 290.12586 | 60 | null | null | 2 | 3,460 | 0.090452 | CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1 | 0.09997 | [
"CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1",
"Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O",
"CN1C(=O)C(C(=O)N(C1=O)C)C=NCCCN2C=CN=C2",
"C1=CC(=NC=C1C(=O)NCCCOCCO)N2C=NC=N2",
"CC(C)NC(=O)CNC1=C2C=NN(C2=NC=C1C(=O)O)C",
"CNCCNC(=O)C1=CC2=C(N=C1)N(C(=O)N(C2=O)C)C",
"CCNCCNC(=O)C1=NC2=C(C(=C1)C)C(=O)NC(=O)N2",
"CCC1=C(N... | [
0.09997045993804932,
0.09045152366161346,
0.0897221490740776,
0.0878259465098381,
0.08654631674289703,
0.08581088483333588,
0.08500948548316956,
0.08326871693134308,
0.08239534497261047,
0.08204995095729828,
0.08085329830646515,
0.08036519587039948,
0.08024824410676956,
0.07957041263580322... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,126 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M-H]- | null | null | 290.12586 | 30 | null | null | 2 | 3,460 | 0.124165 | C1=CC(=NC=C1C(=O)NCCCOCCO)N2C=NC=N2 | 0.131415 | [
"C1=CC(=NC=C1C(=O)NCCCOCCO)N2C=NC=N2",
"Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O",
"CN1C2=C(CNCC2)C(=N1)C(=O)NC3CCC(=O)NC3=O",
"CCCNCCNC(=O)C1=CC2=C(NC(=O)NC2=O)N=C1",
"COCCNCC1=CC(=O)NC(=N1)C2=CC(=NC=N2)OC",
"CCCON1C2CN(C1=O)CC(=C2)N3C=CC(=N3)C(=O)N",
"C1=CC(=CC=C1C(=NO)N)OCCNCCC2=NC=NO2",
"COCCNCC1=CC(=O)N... | [
0.13141515851020813,
0.1241646483540535,
0.12386614084243774,
0.12164310365915298,
0.1198115348815918,
0.11929792165756226,
0.11813295632600784,
0.11675025522708893,
0.11554516106843948,
0.11523760110139847,
0.1151491031050682,
0.11477289348840714,
0.1136598140001297,
0.1136230081319809,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,127 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M-H]- | null | null | 290.12586 | 20 | null | null | 17 | 3,460 | 0.115489 | C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3 | 0.123927 | [
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3",
"CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC",
"CN1C2=C(CNCC2)C(=N1)C(=O)NC3CCC(=O)NC3=O",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=CN=C3",
"C1=CC(=NC=C1C(=O)NCCCOCCO)N2C=NC=N2",
"C1CC(=O)NNC1C(=O)N2CCC(C2)OC3=NC=NC=C3",
"CCCON1C2CN(C1=O)CC(=C2)N3C=CC(=N3)C(=O)N",
"C1CC... | [
0.12392662465572357,
0.12253092974424362,
0.12137548625469208,
0.12096128612756729,
0.1205868199467659,
0.12053538858890533,
0.1202937662601471,
0.11898846179246902,
0.1188834011554718,
0.11768500506877899,
0.11737911403179169,
0.11713692545890808,
0.116773322224617,
0.11634306609630585,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,128 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+Cl]- | null | null | 326.10254 | 20 | null | null | 2,865 | 3,460 | -0.032737 | C1=CC(=CC=C1C(=O)C(CCCC(C(=O)O)N)N)N=[N+]=[N-] | 0.12425 | [
"C1=CC(=CC=C1C(=O)C(CCCC(C(=O)O)N)N)N=[N+]=[N-]",
"CCC(C)NC(=O)CCNC1=C(C=C(C=N1)[N+](=O)[O-])C#N",
"CCCNC(=O)NC(=O)CN1C(=O)C(=C(C(=N1)C)C)C#N",
"CC1(CN(C(=O)[N+]1(CC=C)C=C(C#N)C(=O)[O-])C(=N)N)C",
"CC(C)(C)C1CC(=NO1)CNC(=O)C(=NOCC#N)C#N",
"CCN(CC(C)C#N)C(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NN",
"CCN(CC(C)C#N)... | [
0.12425031512975693,
0.12408114224672318,
0.12104509770870209,
0.11967650055885315,
0.11897946894168854,
0.11858978122472763,
0.11737218499183655,
0.11627858877182007,
0.11607025563716888,
0.11537142097949982,
0.11490848660469055,
0.11489823460578918,
0.11467426270246506,
0.112856708467006... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,129 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+Cl]- | null | null | 326.10254 | 60 | null | null | 2,023 | 3,460 | -0.031101 | CC(=O)CNC(=O)CNC(=O)C1=CC(=CC=C1)N=C(N)N | 0.023818 | [
"CC(=O)CNC(=O)CNC(=O)C1=CC(=CC=C1)N=C(N)N",
"C1=CC(=CC=C1C(=O)C(CCCC(C(=O)O)N)N)N=[N+]=[N-]",
"COC(=O)NC(CC1=CNC2=CC=CC=C21)NC(=O)NN",
"C1CC(=O)NC2=CC(=C(C=C21)N)N(CC(=O)N)CC(=O)N",
"C1CC(=O)NC2=CC(=C(C=C21)N(CC(=O)N)CC(=O)N)N",
"CCNC(=O)CNC(=O)CN1C(=O)C(=C(C(=N1)C)C)C#N",
"COC(CO)(C#C)C(CN1C=CC2=C(N=C(... | [
0.023817677050828934,
0.015553975477814674,
0.014467842876911163,
0.013493555597960949,
0.011938766576349735,
0.011111356317996979,
0.010057810693979263,
0.009903072379529476,
0.009146958589553833,
0.008392290212213993,
0.00791972503066063,
0.007761865854263306,
0.005244127474725246,
0.004... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,130 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+Cl]- | null | null | 326.10254 | 15 | null | null | 2,023 | 3,460 | -0.031101 | CC(=O)CNC(=O)CNC(=O)C1=CC(=CC=C1)N=C(N)N | 0.023818 | [
"CC(=O)CNC(=O)CNC(=O)C1=CC(=CC=C1)N=C(N)N",
"C1=CC(=CC=C1C(=O)C(CCCC(C(=O)O)N)N)N=[N+]=[N-]",
"COC(=O)NC(CC1=CNC2=CC=CC=C21)NC(=O)NN",
"C1CC(=O)NC2=CC(=C(C=C21)N)N(CC(=O)N)CC(=O)N",
"C1CC(=O)NC2=CC(=C(C=C21)N(CC(=O)N)CC(=O)N)N",
"CCNC(=O)CNC(=O)CN1C(=O)C(=C(C(=N1)C)C)C#N",
"COC(CO)(C#C)C(CN1C=CC2=C(N=C(... | [
0.023817677050828934,
0.015553975477814674,
0.014467842876911163,
0.013493555597960949,
0.011938766576349735,
0.011111356317996979,
0.010057810693979263,
0.009903072379529476,
0.009146958589553833,
0.008392290212213993,
0.00791972503066063,
0.007761865854263306,
0.005244127474725246,
0.004... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,131 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+Cl]- | null | null | 326.10254 | 20 | null | null | 3,116 | 3,460 | -0.052559 | CCN(CC(C)C#N)C(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NN | 0.110614 | [
"CCN(CC(C)C#N)C(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NN",
"CCN(CC(C)C#N)C(=O)C1=CC(=C(C=C1)NN)[N+](=O)[O-]",
"CCN(CC(C)C#N)C(=O)C1=C(C=CC(=C1)NN)[N+](=O)[O-]",
"CCN(CC(C)C#N)C(=O)C1=CC(=C(C=C1)[N+](=O)[O-])NN",
"C1=CC(=CC=C1C(=O)C(CCCC(C(=O)O)N)N)N=[N+]=[N-]",
"CCN(CC(C)C#N)C(=O)C1=C(C(=CC=C1)[N+](=O)[O-])NN",
... | [
0.11061444878578186,
0.10671456903219223,
0.10530220717191696,
0.10444024205207825,
0.10361405462026596,
0.10222521424293518,
0.10189604759216309,
0.10062123835086823,
0.09985724836587906,
0.09939733147621155,
0.09922027587890625,
0.09884367883205414,
0.09496496617794037,
0.093974113464355... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,132 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+FA]- | null | null | 336.13134 | 20 | null | null | 395 | 3,460 | 0.088445 | CNC(=O)C1=NC2=C(C3CCCCN3C(=O)N2C)C(=O)N1 | 0.125696 | [
"CNC(=O)C1=NC2=C(C3CCCCN3C(=O)N2C)C(=O)N1",
"CC(C(=O)N)N1C2=C(C=C(C=C2)N(C)CCC(=O)O)N=N1",
"C1CCN(CC1)C2=NC(=C3C(CC(=O)NC3=N2)C(=O)O)N",
"CC.C1COC(=O)N1C2=CN3C(=C2)C(=C(C=N3)C(=O)N)N",
"CCN1C(=O)C2=C(N=C3N2C=C(N3CCO)C)N(C1=O)C",
"CNC(=O)CN1C2=C(C=C(C=C2)N(C)CCC(=O)O)N=N1",
"CC1CC(N2C(=O)C3=C(N=C4N3C(CC4... | [
0.12569603323936462,
0.124627985060215,
0.12360841035842896,
0.12358443439006805,
0.12338294088840485,
0.12236583977937698,
0.12066466361284256,
0.12055306136608124,
0.12043793499469757,
0.12020919471979141,
0.1196284294128418,
0.11838750541210175,
0.11774218082427979,
0.11695202440023422,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,133 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+FA]- | null | null | 336.13134 | 20 | null | null | 577 | 3,460 | 0.046407 | CC(C(=O)N)N1C2=C(C=C(C=C2)N(C)CCC(=O)O)N=N1 | 0.103974 | [
"CC(C(=O)N)N1C2=C(C=C(C=C2)N(C)CCC(=O)O)N=N1",
"CC(C)(C)OC(=O)N1C2=C(C=CC(=C2)N=C(N)NO)C=N1",
"CNC(=O)C1=NC2=C(C3CCCCN3C(=O)N2C)C(=O)N1",
"CC1CC(N2C(=O)C3=C(N=C4N3C(CC4O)C)N=C2N1)O",
"CNC(=O)CN1C2=C(C=C(C=C2)N(C)CCC(=O)O)N=N1",
"CCN1C(=O)C2=C(N=C3N2C=C(N3CCO)C)N(C1=O)C",
"CC1=CN2C3=C(N=C2N1CCCOC)N(C(=O)... | [
0.10397425293922424,
0.10203242301940918,
0.09928689152002335,
0.09919046610593796,
0.09768414497375488,
0.09480809420347214,
0.09200580418109894,
0.09019732475280762,
0.08956839889287949,
0.08861711621284485,
0.08714108169078827,
0.0869886726140976,
0.08655254542827606,
0.0863066241145134... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,134 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+FA]- | null | null | 336.13134 | 60 | null | null | 22 | 3,460 | 0.04822 | CN1C2=NC=C(C(=C2C=N1)NCCCCC(=O)N)C(=O)O | 0.065747 | [
"CN1C2=NC=C(C(=C2C=N1)NCCCCC(=O)N)C(=O)O",
"CNC(=O)C1=NC2=C(C3CCCCN3C(=O)N2C)C(=O)N1",
"CC(C(=O)N)N1C2=C(C=C(C=C2)N(C)CCC(=O)O)N=N1",
"CC(C)NC(=O)CNC1=C2C=NN(C2=NC=C1C(=O)O)C",
"CC(C)C(C(=O)C)NC(=O)CN1C(=O)N2C=CN=CC2=N1",
"CC(C)C(=O)NC1=NC(=O)N2C=CN(C2=N1)C(=O)C(C)C",
"CC(C)(C)OC(=O)N1C2=C(C=CC(=C2)N=C(... | [
0.06574687361717224,
0.06190548464655876,
0.05847064405679703,
0.05837269127368927,
0.058015625923871994,
0.05776791274547577,
0.05738498270511627,
0.057028938084840775,
0.05679437518119812,
0.05672695115208626,
0.05626176297664642,
0.05592027306556702,
0.05293040722608566,
0.0526173412799... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,135 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+FA]- | null | null | 336.13134 | 15 | null | null | 819 | 3,460 | 0.028248 | CC1CC(N2C(=O)C3=C(N=C4N3C(CC4O)C)N=C2N1)O | 0.084233 | [
"CC1CC(N2C(=O)C3=C(N=C4N3C(CC4O)C)N=C2N1)O",
"CC(C)(C)OC(=O)N1C2=C(C=CC(=C2)N=C(N)NO)C=N1",
"CC(C(=O)N)N1C2=C(C=C(C=C2)N(C)CCC(=O)O)N=N1",
"CNC(=O)C1=NC2=C(C3CCCCN3C(=O)N2C)C(=O)N1",
"CCN1C(=O)C2=C(N=C3N2C=C(N3CCO)C)N(C1=O)C",
"CC1=CN2C3=C(N=C2N1CCCOC)N(C(=O)NC3=O)C",
"CC(C)C(=O)NC1=NC(=O)N2C=CN(C2=N1)C... | [
0.08423304557800293,
0.0839652419090271,
0.08353916555643082,
0.08171096444129944,
0.07870660722255707,
0.07731831073760986,
0.07685017585754395,
0.07604901492595673,
0.07577046751976013,
0.07250362634658813,
0.07171869277954102,
0.0715663880109787,
0.0714813768863678,
0.07120198011398315,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,136 | test | Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O | [M+FA]- | null | null | 336.13134 | 20 | null | null | 247 | 3,460 | 0.046777 | CNC(=O)C1=NC2=C(C3CCCCN3C(=O)N2C)C(=O)N1 | 0.089063 | [
"CNC(=O)C1=NC2=C(C3CCCCN3C(=O)N2C)C(=O)N1",
"CC(C(=O)N)N1C2=C(C=C(C=C2)N(C)CCC(=O)O)N=N1",
"CC(C)C(=O)NC1=NC(=O)N2C=CN(C2=N1)C(=O)C(C)C",
"CC(C)(C)OC(=O)N1C2=C(C=CC(=C2)N=C(N)NO)C=N1",
"C1CCN(CC1)C2=NC(=C3C(CC(=O)NC3=N2)C(=O)O)N",
"CNC(=O)CN1C2=C(C=C(C=C2)N(C)CCC(=O)O)N=N1",
"CC(C)C(C(=O)C)NC(=O)CN1C(=O... | [
0.08906295895576477,
0.08417759090662003,
0.08148707449436188,
0.0809299498796463,
0.07781669497489929,
0.0773368775844574,
0.0759604424238205,
0.07524658739566803,
0.07487363368272781,
0.07334215939044952,
0.07301022112369537,
0.07289814203977585,
0.07241111993789673,
0.07217177748680115,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,137 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M+H]+ | null | null | 292.14042 | 20 | null | null | 2 | 3,460 | 0.168772 | CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC | 0.180763 | [
"CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC",
"Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1",
"CC1=NN2C(=C(N=NC2=C1)C(=O)N(C)CC3OCCO3)C",
"C1CN(CCN1)C2=NC=C(C=N2)OC3CC(=O)CNC3=O",
"CC(C1=NC(=NO1)C2=CNC(=O)N=C2)OC3CCNCC3",
"C1CNCCC12CC(CO2)OC3=NN4C(=NNC4=O)C=C3",
"C1COCCN1C2=NN3C(=NN=C3CCCC(=O)O)C=C2",
"C... | [
0.18076293170452118,
0.16877223551273346,
0.1665985882282257,
0.16583335399627686,
0.16469822824001312,
0.16430120170116425,
0.16419747471809387,
0.1640203297138214,
0.16398485004901886,
0.1639615297317505,
0.16390162706375122,
0.1638372242450714,
0.16242478787899017,
0.16214613616466522,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,138 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M+H]+ | null | null | 292.14042 | 20 | null | null | 5 | 3,460 | 0.14176 | CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC | 0.149252 | [
"CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=CN=C3",
"C1CC(=O)NNC1C(=O)N2CCC(C2)OC3=NC=NC=C3",
"Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1",
"C1CN(CCC1N2C=CN=N2)C(=O)CN3C(=O)CCC3=O",
"C1CC1C2=NN(C(=O)C=C2)CCNC(=O)N3CCNC3=O",
"... | [
0.14925207197666168,
0.1464504450559616,
0.14502233266830444,
0.14346739649772644,
0.14175951480865479,
0.14104685187339783,
0.1410079151391983,
0.14023660123348236,
0.1393401026725769,
0.13919201493263245,
0.1389881670475006,
0.13812682032585144,
0.13776151835918427,
0.13723580539226532,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,139 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M+H]+ | null | null | 292.14042 | 60 | null | null | 3 | 3,460 | 0.123646 | C1CCC2=NN(C(=O)N2CC1)CC3=C(OC=C3)C(=O)NN | 0.126267 | [
"C1CCC2=NN(C(=O)N2CC1)CC3=C(OC=C3)C(=O)NN",
"C1CCC2=NN(C(=O)N2CC1)CC3=CC(=CO3)C(=O)NN",
"Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1",
"CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC",
"C1CCN(C(=O)C1)N2CCN(C(=O)C2)C3=NC=NC(=O)C3",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=CN=... | [
0.12626652419567108,
0.1241946816444397,
0.12364644557237625,
0.12343218922615051,
0.12339942157268524,
0.12322838604450226,
0.12257568538188934,
0.12248015403747559,
0.12241311371326447,
0.12213173508644104,
0.12170206010341644,
0.12028762698173523,
0.12017950415611267,
0.1199089661240577... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,140 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M+H]+ | null | null | 292.14042 | 30 | null | null | 13 | 3,460 | 0.101862 | C1CCN(C(=O)C1)N2CCN(C(=O)C2)C3=NC=NC(=O)C3 | 0.110533 | [
"C1CCN(C(=O)C1)N2CCN(C(=O)C2)C3=NC=NC(=O)C3",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3",
"C1CC(=O)NNC1C(=O)N2CCC(C2)OC3=NC=NC=C3",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=CN=C3",
"C1CCC2C(C1)C(=O)N(C2=O)CCC(=O)NC3=NC=NN3",
"C1CC2C(C(CN2C(=O)N)NC(=O)C3=NC=CN=C3)OC1",
"C1CCC2=NN(C(=O)N2CC1)CC3=CC(=CO3)C(=O)NN",
... | [
0.11053338646888733,
0.10947497189044952,
0.10946856439113617,
0.1073860228061676,
0.10544097423553467,
0.10447566211223602,
0.104179248213768,
0.10376928001642227,
0.10336915403604507,
0.1024390310049057,
0.10238312184810638,
0.10228410363197327,
0.10186201333999634,
0.10181131958961487,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,141 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M+H]+ | null | null | 292.14042 | 20 | null | null | 76 | 3,460 | 0.103073 | C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3 | 0.117369 | [
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3",
"C1CC(=O)NNC1C(=O)N2CCC(C2)OC3=NC=NC=C3",
"C1CN(C(=O)NC1=O)CCC(=O)N2CCN3C(=CC=N3)C2",
"C1CC(N2CC1NC2=O)C(=O)NNC(=O)CN3C=CC=C3",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=CN=C3",
"C1CCN(C(=O)C1)N2CCN(C(=O)C2)C3=NC=NC(=O)C3",
"CN1C(=CC(=N1)CO)C(=O)NC2=NNC(=C2)C3CCCO3",
... | [
0.11736905574798584,
0.11610580235719681,
0.11525377631187439,
0.11459692567586899,
0.11441735923290253,
0.11308015882968903,
0.11255866289138794,
0.1116623803973198,
0.11069562286138535,
0.1104709580540657,
0.10961555689573288,
0.10938847064971924,
0.10938777774572372,
0.1091245785355568,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,142 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M+H]+ | null | null | 292.14042 | 60 | null | null | 5 | 3,460 | 0.122561 | C1CCC2=NN(C(=O)N2CC1)CC3=C(OC=C3)C(=O)NN | 0.125369 | [
"C1CCC2=NN(C(=O)N2CC1)CC3=C(OC=C3)C(=O)NN",
"C1CCC2=NN(C(=O)N2CC1)CC3=CC(=CO3)C(=O)NN",
"C1CCN(C(=O)C1)N2CCN(C(=O)C2)C3=NC=NC(=O)C3",
"CN1CCN(CC1)N2C=C3C(=NNC3=O)C(=C2)C(=O)OC",
"Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=CN=... | [
0.12536898255348206,
0.12342121452093124,
0.12284810096025467,
0.12256503850221634,
0.12256139516830444,
0.1223919615149498,
0.12177368998527527,
0.1216973140835762,
0.12168535590171814,
0.12123678624629974,
0.12092044204473495,
0.1194944977760315,
0.11942893266677856,
0.11907988041639328,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,143 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M+H]+ | null | null | 292.14042 | 30 | null | null | 17 | 3,460 | 0.10076 | C1CCN(C(=O)C1)N2CCN(C(=O)C2)C3=NC=NC(=O)C3 | 0.109837 | [
"C1CCN(C(=O)C1)N2CCN(C(=O)C2)C3=NC=NC(=O)C3",
"C1CC(=O)NNC1C(=O)N2CCC(C2)OC3=NC=NC=C3",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=CN=C3",
"C1CCC2C(C1)C(=O)N(C2=O)CCC(=O)NC3=NC=NN3",
"C1CC2C(C(CN2C(=O)N)NC(=O)C3=NC=CN=C3)OC1",
"C1CCC2=NN(C(=O)N2CC1)CC3=CC(=CO3)C(=O)NN",
... | [
0.10983690619468689,
0.10871194303035736,
0.1086290031671524,
0.10653232038021088,
0.10462421178817749,
0.10365661978721619,
0.10325706005096436,
0.10282402485609055,
0.10237014293670654,
0.10165956616401672,
0.1014852225780487,
0.1012626439332962,
0.1010458767414093,
0.10091052949428558,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,144 | test | Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1 | [M+H]+ | null | null | 292.14042 | 20 | null | null | 84 | 3,460 | 0.101114 | C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3 | 0.115699 | [
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=NC=C3",
"C1CC(=O)NNC1C(=O)N2CCC(C2)OC3=NC=NC=C3",
"C1CN(C(=O)NC1=O)CCC(=O)N2CCN3C(=CC=N3)C2",
"C1CC(N2CC1NC2=O)C(=O)NNC(=O)CN3C=CC=C3",
"C1CC(CN(C1)C(=O)N2CCNC2=O)OC3=NC=CN=C3",
"C1CCN(C(=O)C1)N2CCN(C(=O)C2)C3=NC=NC(=O)C3",
"CN1C(=CC(=N1)CO)C(=O)NC2=NNC(=C2)C3CCCO3",
... | [
0.11569928377866745,
0.11463764309883118,
0.1139339953660965,
0.11306709051132202,
0.11272885650396347,
0.11168676614761353,
0.11141537874937057,
0.10996468365192413,
0.10933822393417358,
0.10877568274736404,
0.10810795426368713,
0.10796574503183365,
0.10781161487102509,
0.1076202988624572... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,145 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M+H-H2O]+ | null | null | 274.12986 | 20 | null | null | 1,790 | 3,460 | 0.014377 | CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC | 0.118033 | [
"CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC",
"CC1(CN(C(=O)[N+]1(CC=C)C=C(C#N)C(=O)[O-])C(=N)N)C",
"CC(C)(C)C1CC(=NO1)CNC(=O)C(=NOCC#N)C#N",
"CCC1=C(N=NC(=N1)NC(=O)N(CC#C)CC(=O)O)CC",
"CCCNC(=O)NC(=O)CN1C(=O)C(=C(C(=N1)C)C)C#N",
"CCC1=C(N=NC(=N1)NC(=O)NC(CC#C)C(=O)O)CC",
"CCC(C)NC(=O)CCNC1=C(C=C(C=N1)[N+](=O... | [
0.1180330291390419,
0.11675874143838882,
0.11280205845832825,
0.11206083744764328,
0.1101212203502655,
0.10777781903743744,
0.10777756571769714,
0.10742746293544769,
0.10708563774824142,
0.10530289262533188,
0.10394644737243652,
0.10258595645427704,
0.10164180397987366,
0.10043050348758698... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,146 | test | CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O | [M+H-H2O]+ | null | null | 274.12986 | 20 | null | null | 1,785 | 3,460 | 0.010684 | CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC | 0.115198 | [
"CCC1=C(N=NC(=C1C#N)NCC(=O)NCC(=O)O)CC",
"CC1(CN(C(=O)[N+]1(CC=C)C=C(C#N)C(=O)[O-])C(=N)N)C",
"CC(C)(C)C1CC(=NO1)CNC(=O)C(=NOCC#N)C#N",
"CCC1=C(N=NC(=N1)NC(=O)N(CC#C)CC(=O)O)CC",
"CCCNC(=O)NC(=O)CN1C(=O)C(=C(C(=N1)C)C)C#N",
"CCC(C)NC(=O)CCNC1=C(C=C(C=N1)[N+](=O)[O-])C#N",
"CCC1=C(N=NC(=N1)NC(=O)NC(CC#C)... | [
0.1151978075504303,
0.11438911408185959,
0.10985720902681351,
0.10905472934246063,
0.10729177296161652,
0.10577599704265594,
0.10541987419128418,
0.10516568273305893,
0.1040034070611,
0.10189677774906158,
0.10031088441610336,
0.1002652645111084,
0.099702849984169,
0.0982038825750351,
0.0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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