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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
509,247 | test | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | [M+H]+ | null | null | 317.05253 | 20 | null | null | 1 | 480 | 0.057391 | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | 0.057391 | [
"O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2",
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"CC1=NC(=S)C2=C(N1)N(N=C2SC)C(=O)C3=CC=CC=C3",
"CC1=CN=C(S1)NC(=O)C2=CNC(=S)N2C3=CC=CC=C3",
"CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)... | [
0.05739143490791321,
0.02362220734357834,
0.02256671153008938,
0.018806293606758118,
0.01738765649497509,
0.014560175128281116,
0.012289444915950298,
0.010615697130560875,
0.010451799258589745,
0.010428547859191895,
0.009040147066116333,
0.008917778730392456,
0.008534852415323257,
0.008378... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,248 | test | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | [M+H]+ | null | null | 317.05253 | 60 | null | null | 3 | 480 | 0.06091 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.075069 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2",
"CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)SN=C3SC",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)... | [
0.07506910711526871,
0.06901781260967255,
0.06090955436229706,
0.053637489676475525,
0.05202009901404381,
0.05182863771915436,
0.05163656547665596,
0.04999961704015732,
0.04780168831348419,
0.0460943840444088,
0.04393850266933441,
0.043561626225709915,
0.04307971149682999,
0.04136025905609... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,249 | test | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | [M+H]+ | null | null | 317.05253 | 20 | null | null | 1 | 480 | 0.056258 | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | 0.056258 | [
"O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2",
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"CC1=NC(=S)C2=C(N1)N(N=C2SC)C(=O)C3=CC=CC=C3",
"CC1=CN=C(S1)NC(=O)C2=CNC(=S)N2C3=CC=CC=C3",
"CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)... | [
0.05625775083899498,
0.02075193077325821,
0.020689871162176132,
0.016133159399032593,
0.015187840908765793,
0.012988383881747723,
0.01084145251661539,
0.010089276358485222,
0.0083461944013834,
0.008277295157313347,
0.007093212567269802,
0.0069635724648833275,
0.006688496097922325,
0.006080... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,250 | test | CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 | [M+H]+ | null | null | 349.02946 | 20 | null | null | 41 | 686 | 0.060171 | CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br | 0.103343 | [
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=CC=C2Br",
"CCN(CC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"C=CCNC(=O)C(=O)NC1=CN(N=C1)C2=CC=CC=C2Br",
"C1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=C(O3)Br",
"CN1C(=C(C(=O)N(C1=O)C)C#N)NCC2=CC=C(C=C2)Br",
"CN1C=C(C(=O)N(C1=O)C)CNC2=C(C=C... | [
0.1033434346318245,
0.09941411018371582,
0.0911107212305069,
0.09003004431724548,
0.08400338143110275,
0.08336655795574188,
0.08000501990318298,
0.07950074970722198,
0.07690544426441193,
0.07561414688825607,
0.07518709450960159,
0.07474444061517715,
0.07344678044319153,
0.07313841581344604... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,251 | test | CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 | [M+H]+ | null | null | 349.02946 | 20 | null | null | 24 | 686 | 0.060607 | CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br | 0.096245 | [
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=CC=C2Br",
"C=CCNC(=O)C(=O)NC1=CN(N=C1)C2=CC=CC=C2Br",
"CCN(CC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"C1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=C(O3)Br",
"CN1C(=C(C(=O)N(C1=O)C)C#N)NCC2=CC=C(C=C2)Br",
"CN1C=C(C(=O)N(C1=O)C)CNC2=C(C=C... | [
0.09624539315700531,
0.09184516966342926,
0.08420069515705109,
0.08416934311389923,
0.0804501622915268,
0.07518847286701202,
0.0722554549574852,
0.0714636743068695,
0.06986267119646072,
0.069048210978508,
0.06786654144525528,
0.06685294955968857,
0.06565308570861816,
0.06536466628313065,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,252 | test | CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 | [M+H]+ | null | null | 349.02946 | 45 | null | null | 23 | 686 | 0.058657 | CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br | 0.094489 | [
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=CC=C2Br",
"C=CCNC(=O)C(=O)NC1=CN(N=C1)C2=CC=CC=C2Br",
"CCN(CC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"CN1C(=C(C(=O)N(C1=O)C)C#N)NCC2=CC=C(C=C2)Br",
"CC(C)(C)OC(=O)C1=C(C=CC(=C1)Br)NN=C(C#N)C#N",
"CN1C=C(C(=O)N(C1=O)C)CNC2=C(C=C(... | [
0.09448935091495514,
0.09115402400493622,
0.08615989238023758,
0.0828406885266304,
0.07872963696718216,
0.07773904502391815,
0.07321316003799438,
0.07311728596687317,
0.0730338767170906,
0.07199009507894516,
0.07183872163295746,
0.07031591236591339,
0.06687004864215851,
0.06664438545703888... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,253 | test | CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 | [M+H]+ | null | null | 349.02946 | 60 | null | null | 54 | 686 | 0.052475 | CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br | 0.098072 | [
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=CC=C2Br",
"C=CCNC(=O)C(=O)NC1=CN(N=C1)C2=CC=CC=C2Br",
"CCN(CC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"CC(C)(C)OC(=O)C1=C(C=CC(=C1)Br)NN=C(C#N)C#N",
"CN1C(=C(C(=O)N(C1=O)C)C#N)NCC2=CC=C(C=C2)Br",
"CC(C)(C)C1=CC(=C(C(=C1)Br)NC=C(C... | [
0.09807206690311432,
0.09493263810873032,
0.08933129161596298,
0.08685250580310822,
0.08543006330728531,
0.08369463682174683,
0.08080946654081345,
0.07830789685249329,
0.07763077318668365,
0.07756848633289337,
0.07737846672534943,
0.07579955458641052,
0.0757002979516983,
0.0708396136760711... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,254 | test | CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 | [M+H]+ | null | null | 349.02946 | 20 | null | null | 2 | 686 | 0.079233 | C1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=C(O3)Br | 0.083049 | [
"C1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=C(O3)Br",
"CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1",
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=CC=C2Br",
"C=CCNC(=O)C(=O)NC1=CN(N=C1)C2=CC=CC=C2Br",
"CCN(CC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"C1CC1C(=O)N(C2=NN3C(=N2)C=CC=C3Br)C(=... | [
0.08304910361766815,
0.0792330652475357,
0.07790234684944153,
0.07287079095840454,
0.06756652146577835,
0.0658106803894043,
0.06564740836620331,
0.062457263469696045,
0.0578303299844265,
0.05756625905632973,
0.057440370321273804,
0.056204743683338165,
0.05479521304368973,
0.053369108587503... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,255 | test | CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 | [M+H]+ | null | null | 349.02946 | 45 | null | null | 23 | 686 | 0.05863 | CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br | 0.094408 | [
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=CC=C2Br",
"C=CCNC(=O)C(=O)NC1=CN(N=C1)C2=CC=CC=C2Br",
"CCN(CC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"CN1C(=C(C(=O)N(C1=O)C)C#N)NCC2=CC=C(C=C2)Br",
"CC(C)(C)OC(=O)C1=C(C=CC(=C1)Br)NN=C(C#N)C#N",
"CN1C=C(C(=O)N(C1=O)C)CNC2=C(C=C(... | [
0.09440767765045166,
0.09107143431901932,
0.086106076836586,
0.08276458084583282,
0.07865995168685913,
0.07771071791648865,
0.07313504815101624,
0.07304814457893372,
0.07295462489128113,
0.07194619625806808,
0.0718131959438324,
0.07025784254074097,
0.0667961910367012,
0.06659029424190521,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,256 | test | CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 | [M+H]+ | null | null | 349.02946 | 60 | null | null | 54 | 686 | 0.052441 | CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br | 0.097931 | [
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=CC=C2Br",
"C=CCNC(=O)C(=O)NC1=CN(N=C1)C2=CC=CC=C2Br",
"CCN(CC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"CC(C)(C)OC(=O)C1=C(C=CC(=C1)Br)NN=C(C#N)C#N",
"CN1C(=C(C(=O)N(C1=O)C)C#N)NCC2=CC=C(C=C2)Br",
"CC(C)(C)C1=CC(=C(C(=C1)Br)NC=C(C... | [
0.09793110191822052,
0.0947902575135231,
0.08923757076263428,
0.08672007918357849,
0.08538375049829483,
0.08357586711645126,
0.08076919615268707,
0.07817478477954865,
0.0775151252746582,
0.07743335515260696,
0.07728288322687149,
0.07572351396083832,
0.07560722529888153,
0.07071428000926971... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,257 | test | CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 | [M+H]+ | null | null | 349.02946 | 20 | null | null | 2 | 686 | 0.079291 | C1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=C(O3)Br | 0.082858 | [
"C1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=C(O3)Br",
"CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1",
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"CN(CCC#N)C(=O)CN1C=NC2=C(C1=O)C=CC=C2Br",
"C=CCNC(=O)C(=O)NC1=CN(N=C1)C2=CC=CC=C2Br",
"CCN(CC#N)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br",
"C1CC1C(=O)N(C2=NN3C(=N2)C=CC=C3Br)C(=... | [
0.08285819739103317,
0.07929139584302902,
0.07777245342731476,
0.07273367047309875,
0.06748811155557632,
0.06568089872598648,
0.06546886265277863,
0.06227153539657593,
0.05770114064216614,
0.057386286556720734,
0.05730117857456207,
0.056010741740465164,
0.054727040231227875,
0.053201951086... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,258 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M-H]- | null | null | 351.03241 | 20 | null | null | 19 | 301 | 0.079064 | CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3 | 0.096657 | [
"CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3",
"CCN1C=C(C(=O)N(C1=O)CC(=O)NCC2=CC=C(S2)Cl)C#N",
"CSC1=NC=C(C(=N1)Cl)C(=O)NNC(=O)COC2=CC=CC=C2",
"C=CCN1C(=O)C2=C(C=CC(=C2)Cl)N=C1SCC(=O)NC(=O)N",
"CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl",
"C1=CC=C(C(=C1)OCC(=O)NNC(=O)CSC2=NC=CC=N2)Cl",
"CC1=... | [
0.09665723890066147,
0.09559333324432373,
0.09282765537500381,
0.0917360857129097,
0.09171658009290695,
0.09040576219558716,
0.08717478811740875,
0.08648556470870972,
0.08573639392852783,
0.08542733639478683,
0.08480412513017654,
0.08461948484182358,
0.08375844359397888,
0.0824729055166244... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,259 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M-H]- | null | null | 351.03241 | 20 | null | null | 8 | 301 | 0.098059 | CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3 | 0.119803 | [
"CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3",
"C=CCN1C(=O)C2=C(C=CC(=C2)Cl)N=C1SCC(=O)NC(=O)N",
"CCN1C=C(C(=O)N(C1=O)CC(=O)NCC2=CC=C(S2)Cl)C#N",
"C=CCN1C(=O)C2=C(C=C(C=C2)Cl)N=C1SCC(=O)NC(=O)N",
"C1COCCN1S(=O)(=O)N2C(=NC(=C2Cl)C3=CC=CC=C3)C#N",
"C1COCCN1S(=O)(=O)N2C(=NC(=C2C3=CC=CC=C3)Cl)C#N",
... | [
0.11980290710926056,
0.11191737651824951,
0.10792043805122375,
0.1064605638384819,
0.10233952105045319,
0.10232223570346832,
0.09890422224998474,
0.09805945307016373,
0.09689126908779144,
0.09601740539073944,
0.09517084062099457,
0.0940214991569519,
0.09395124018192291,
0.09372923523187637... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,260 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M-H]- | null | null | 351.03241 | 60 | null | null | 157 | 301 | 0.012417 | CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl | 0.081687 | [
"CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl",
"CSC1=NC=C(C(=N1)Cl)C(=O)NNC(=O)COC2=CC=CC=C2",
"CC1=C(C(=O)NC(=C1CCC(=O)OCC2=C(SN=N2)Cl)C)C#N",
"C=CCNC1=NC(=CS1)C(=O)OCC(=O)NC2=NC=C(C=C2)Cl",
"C1=CC(=CC=C1C=CC(=O)NC2=NN=C(S2)CCCCl)[N+](=O)[O-]",
"C=CCNC1=NC(=CS1)C(=O)OCC(=O)NC2=C(N=CC=C2)Cl",
"CN1C(=C(... | [
0.08168710023164749,
0.07912302762269974,
0.07419678568840027,
0.07048363238573074,
0.06713907420635223,
0.06698853522539139,
0.06654245406389236,
0.0664650946855545,
0.06645812839269638,
0.06465568393468857,
0.06328729540109634,
0.06260950863361359,
0.05973061919212341,
0.0596975274384021... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,261 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M-H]- | null | null | 351.03241 | 20 | null | null | 2 | 301 | 0.140941 | CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3 | 0.141845 | [
"CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3",
"CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O",
"C=CCN1C(=O)C2=C(C=C(C=C2)Cl)N=C1SCC(=O)NC(=O)N",
"CC(=O)C1=C(N2C=NC(=C2C(=C1)Cl)C#N)N3CCS(=O)(=O)CC3",
"C=CCN1C(=O)C2=C(C=CC(=C2)Cl)N=C1SCC(=O)NC(=O)N",
"C1COCCN1S(=O)(=O)N2C(=NC(=C2Cl)C3=CC=CC=C3)C#N",
... | [
0.14184467494487762,
0.14094112813472748,
0.12307293713092804,
0.1223459541797638,
0.1196395605802536,
0.1069154217839241,
0.1039772778749466,
0.10385123640298843,
0.09916694462299347,
0.09706730395555496,
0.09451721608638763,
0.088420569896698,
0.08837103098630905,
0.08771004527807236,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,262 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M-H]- | null | null | 351.03241 | 45 | null | null | 134 | 301 | 0.024135 | CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl | 0.086349 | [
"CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl",
"CSC1=NC=C(C(=N1)Cl)C(=O)NNC(=O)COC2=CC=CC=C2",
"CC1=C(C(=O)NC(=C1CCC(=O)OCC2=C(SN=N2)Cl)C)C#N",
"C=CCNC1=NC(=CS1)C(=O)OCC(=O)NC2=NC=C(C=C2)Cl",
"C1=CC(=CC=C1C2=NC(=CS2)C(=O)N(CC(=O)N)CC(=O)N)Cl",
"CN1C(=C(C=N1)Cl)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)OC",
"C1=CC=... | [
0.08634856343269348,
0.08535952121019363,
0.07839706540107727,
0.07471507042646408,
0.07428068667650223,
0.07406777143478394,
0.07379980385303497,
0.07073404639959335,
0.06953823566436768,
0.06873276084661484,
0.06798749417066574,
0.06778416037559509,
0.06737978011369705,
0.065930724143981... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,263 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M-H]- | null | null | 351.03241 | 60 | null | null | 157 | 301 | 0.012416 | CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl | 0.081687 | [
"CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl",
"CSC1=NC=C(C(=N1)Cl)C(=O)NNC(=O)COC2=CC=CC=C2",
"CC1=C(C(=O)NC(=C1CCC(=O)OCC2=C(SN=N2)Cl)C)C#N",
"C=CCNC1=NC(=CS1)C(=O)OCC(=O)NC2=NC=C(C=C2)Cl",
"C1=CC(=CC=C1C=CC(=O)NC2=NN=C(S2)CCCCl)[N+](=O)[O-]",
"C=CCNC1=NC(=CS1)C(=O)OCC(=O)NC2=C(N=CC=C2)Cl",
"CN1C(=C(... | [
0.08168736845254898,
0.07912328094244003,
0.07419687509536743,
0.07048358023166656,
0.06713947653770447,
0.06698855757713318,
0.06654243171215057,
0.06646557152271271,
0.06645819544792175,
0.0646558552980423,
0.06328734010457993,
0.06260964274406433,
0.059730514883995056,
0.059697646647691... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,264 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M-H]- | null | null | 351.03241 | 20 | null | null | 2 | 301 | 0.140939 | CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3 | 0.141838 | [
"CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3",
"CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O",
"C=CCN1C(=O)C2=C(C=C(C=C2)Cl)N=C1SCC(=O)NC(=O)N",
"CC(=O)C1=C(N2C=NC(=C2C(=C1)Cl)C#N)N3CCS(=O)(=O)CC3",
"C=CCN1C(=O)C2=C(C=CC(=C2)Cl)N=C1SCC(=O)NC(=O)N",
"C1COCCN1S(=O)(=O)N2C(=NC(=C2Cl)C3=CC=CC=C3)C#N",
... | [
0.14183783531188965,
0.14093919098377228,
0.12308254837989807,
0.12233272939920425,
0.11964884400367737,
0.10690808296203613,
0.10396867990493774,
0.10386690497398376,
0.09916342794895172,
0.09708765149116516,
0.09453357011079788,
0.08841107785701752,
0.08837955445051193,
0.087702721357345... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,265 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M-H]- | null | null | 351.03241 | 45 | null | null | 133 | 301 | 0.024325 | CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl | 0.086208 | [
"CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl",
"CSC1=NC=C(C(=N1)Cl)C(=O)NNC(=O)COC2=CC=CC=C2",
"CC1=C(C(=O)NC(=C1CCC(=O)OCC2=C(SN=N2)Cl)C)C#N",
"C=CCNC1=NC(=CS1)C(=O)OCC(=O)NC2=NC=C(C=C2)Cl",
"C1=CC(=CC=C1C2=NC(=CS2)C(=O)N(CC(=O)N)CC(=O)N)Cl",
"CN1C(=C(C=N1)Cl)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)OC",
"C1=CC=... | [
0.08620773255825043,
0.08518508076667786,
0.07830792665481567,
0.0746336355805397,
0.07408472895622253,
0.07388262450695038,
0.07364947348833084,
0.07062797248363495,
0.06932247430086136,
0.06853380799293518,
0.067776158452034,
0.06766733527183533,
0.06726285815238953,
0.06572379171848297,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,266 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M+Cl]- | null | null | 387.00909 | 20 | null | null | 20 | 301 | 0.063828 | CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl | 0.081591 | [
"CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl",
"CSC1=NC=C(C(=N1)Cl)C(=O)NNC(=O)COC2=CC=CC=C2",
"CCN1C=C(C(=O)N(C1=O)CC(=O)NCC2=CC=C(S2)Cl)C#N",
"C1=CC=C(C(=C1)OCC(=O)NNC(=O)CSC2=NC=CC=N2)Cl",
"CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3",
"CC1=C(C(=O)NC(=C1CCC(=O)OCC2=C(SN=N2)Cl)C)C#N",
"C=CCN... | [
0.0815906673669815,
0.08143694698810577,
0.08105466514825821,
0.0778522789478302,
0.07685309648513794,
0.07537775486707687,
0.07337312400341034,
0.07235334068536758,
0.0714363381266594,
0.07115332782268524,
0.07053001970052719,
0.07041152566671371,
0.07039950788021088,
0.06821716576814651,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,267 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M+Cl]- | null | null | 387.00909 | 20 | null | null | 4 | 301 | 0.106139 | CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3 | 0.125406 | [
"CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3",
"C=CCN1C(=O)C2=C(C=CC(=C2)Cl)N=C1SCC(=O)NC(=O)N",
"C=CCN1C(=O)C2=C(C=C(C=C2)Cl)N=C1SCC(=O)NC(=O)N",
"CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O",
"CCN1C=C(C(=O)N(C1=O)CC(=O)NCC2=CC=C(S2)Cl)C#N",
"CC(=O)C1=C(N2C=NC(=C2C(=C1)Cl)C#N)N3CCS(=O)(=O)CC3",
... | [
0.12540586292743683,
0.1112714484333992,
0.10683131963014603,
0.10613938421010971,
0.1029050201177597,
0.10069932043552399,
0.1002310961484909,
0.09988418221473694,
0.09181805700063705,
0.09166447073221207,
0.0887351706624031,
0.08720802515745163,
0.08520589768886566,
0.0842522457242012,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,268 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M+Cl]- | null | null | 387.00909 | 60 | null | null | 141 | 301 | 0.008948 | CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl | 0.075247 | [
"CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl",
"CSC1=NC=C(C(=N1)Cl)C(=O)NNC(=O)COC2=CC=CC=C2",
"CC1=C(C(=O)NC(=C1CCC(=O)OCC2=C(SN=N2)Cl)C)C#N",
"C=CCNC1=NC(=CS1)C(=O)OCC(=O)NC2=NC=C(C=C2)Cl",
"C=CCNC1=NC(=CS1)C(=O)OCC(=O)NC2=C(N=CC=C2)Cl",
"CN1C(=C(C=N1)Cl)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)OC",
"C1=CC(=CC=... | [
0.07524733990430832,
0.07278501242399216,
0.06712990254163742,
0.06490263342857361,
0.06167218089103699,
0.06051241606473923,
0.06023057922720909,
0.059758204966783524,
0.05946769565343857,
0.05916305258870125,
0.05902650207281113,
0.05577417463064194,
0.05576673150062561,
0.05528134480118... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,269 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M+Cl]- | null | null | 387.00909 | 15 | null | null | 36 | 301 | -0.007633 | C1C(=O)N(C(=O)S1)CCNC(=O)CC2=CN3C=C(C=CC3=N2)Cl | 0.017619 | [
"C1C(=O)N(C(=O)S1)CCNC(=O)CC2=CN3C=C(C=CC3=N2)Cl",
"C1COCCN1S(=O)(=O)C2=CC3=C(C=C2)N(C4=CN=CN=C34)Cl",
"CCC1=NN=C(S1)NC(=O)CCN2C3=C(C=C(C=C3)Cl)OC2=O",
"CCC1=NOC(=N1)CSC2=NN=C(O2)COC3=CC=C(C=C3)Cl",
"CC1=C(C=CC=C1Cl)NCC(=O)NN=CC2=CC=C(S2)[N+](=O)[O-]",
"C1C2=CN=CN=C2CN1C(=O)CNS(=O)(=O)C3=CC(=CC=C3)Cl",
... | [
0.017619434744119644,
0.010708499699831009,
0.003977200016379356,
0.003908231854438782,
0.0024277660995721817,
0.0023777401074767113,
0.0018192199058830738,
0.0009697983041405678,
0.0007997984066605568,
0.0007230993360280991,
0.00032400665804743767,
-0.0006751790642738342,
-0.000697486102581... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,270 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M+Cl]- | null | null | 387.00909 | 20 | null | null | 36 | 301 | -0.007633 | C1C(=O)N(C(=O)S1)CCNC(=O)CC2=CN3C=C(C=CC3=N2)Cl | 0.017619 | [
"C1C(=O)N(C(=O)S1)CCNC(=O)CC2=CN3C=C(C=CC3=N2)Cl",
"C1COCCN1S(=O)(=O)C2=CC3=C(C=C2)N(C4=CN=CN=C34)Cl",
"CCC1=NN=C(S1)NC(=O)CCN2C3=C(C=C(C=C3)Cl)OC2=O",
"CCC1=NOC(=N1)CSC2=NN=C(O2)COC3=CC=C(C=C3)Cl",
"CC1=C(C=CC=C1Cl)NCC(=O)NN=CC2=CC=C(S2)[N+](=O)[O-]",
"C1C2=CN=CN=C2CN1C(=O)CNS(=O)(=O)C3=CC(=CC=C3)Cl",
... | [
0.017619434744119644,
0.010708499699831009,
0.003977200016379356,
0.003908231854438782,
0.0024277660995721817,
0.0023777401074767113,
0.0018192199058830738,
0.0009697983041405678,
0.0007997984066605568,
0.0007230993360280991,
0.00032400665804743767,
-0.0006751790642738342,
-0.000697486102581... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,271 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M+H]+ | null | null | 353.04697 | 20 | null | null | 9 | 301 | 0.112513 | CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3 | 0.133638 | [
"CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3",
"C=CCN1C(=O)C2=C(C=CC(=C2)Cl)N=C1SCC(=O)NC(=O)N",
"C=CCN1C(=O)C2=C(C=C(C=C2)Cl)N=C1SCC(=O)NC(=O)N",
"C1COCCN1S(=O)(=O)N2C(=NC(=C2Cl)C3=CC=CC=C3)C#N",
"C1COCCN1S(=O)(=O)N2C(=NC(=C2C3=CC=CC=C3)Cl)C#N",
"CS(=O)(=O)C1=CC(=C(C=C1C2=CC=NC=C2)Cl)C(=O)N=C(N)... | [
0.13363750278949738,
0.13080713152885437,
0.13014373183250427,
0.12363874912261963,
0.12273900210857391,
0.11805913597345352,
0.11799581348896027,
0.11364271491765976,
0.11251270025968552,
0.11015364527702332,
0.10931137204170227,
0.10927671939134598,
0.10751838237047195,
0.106398239731788... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,272 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M+H]+ | null | null | 353.04697 | 20 | null | null | 4 | 301 | 0.101467 | CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3 | 0.112319 | [
"CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3",
"C=CCN1C(=O)C2=C(C=CC(=C2)Cl)N=C1SCC(=O)NC(=O)N",
"C=CCN1C(=O)C2=C(C=C(C=C2)Cl)N=C1SCC(=O)NC(=O)N",
"CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O",
"CS(=O)(=O)C1=CC(=C(C=C1C2=CC=NC=C2)Cl)C(=O)N=C(N)N",
"CCN1C=C(C(=O)N(C1=O)CC(=O)NCC2=CC=C(S2)Cl)C#N",
... | [
0.11231868714094162,
0.10775761306285858,
0.1077534407377243,
0.10146693140268326,
0.10145333409309387,
0.09943684190511703,
0.09924466907978058,
0.09525198489427567,
0.09390094876289368,
0.09341080486774445,
0.09307518601417542,
0.09059871733188629,
0.0901423841714859,
0.08998338133096695... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,273 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M+H]+ | null | null | 353.04697 | 60 | null | null | 38 | 301 | 0.050653 | CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl | 0.077485 | [
"CSC1=NC=C(C(=N1)C(=O)NNC(=O)COC2=CC=CC=C2)Cl",
"CN1C(=C(C=N1)Cl)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)OC",
"CSC1=NC=C(C(=N1)Cl)C(=O)NNC(=O)COC2=CC=CC=C2",
"CC1=C(C(=O)NC(=C1CCC(=O)OCC2=C(SN=N2)Cl)C)C#N",
"C1=COC(=C1)C(=O)NCC(=O)NNC(=S)NC2=CC=C(C=C2)Cl",
"C1=CC=C(C(=C1)OCC(=O)NNC(=O)CSC2=NC=CC=N2)Cl",
"C1=CC(=C... | [
0.07748529314994812,
0.07739947736263275,
0.07610614597797394,
0.0710897445678711,
0.07080741226673126,
0.07076211273670197,
0.07073463499546051,
0.07041552662849426,
0.06992873549461365,
0.06830339878797531,
0.06824836134910583,
0.06583238393068314,
0.06507154554128647,
0.0647446960210800... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,274 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M+H]+ | null | null | 353.04697 | 30 | null | null | 2 | 301 | 0.098288 | CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3 | 0.103798 | [
"CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3",
"CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O",
"C=CCN1C(=O)C2=C(C=CC(=C2)Cl)N=C1SCC(=O)NC(=O)N",
"C=CCN1C(=O)C2=C(C=C(C=C2)Cl)N=C1SCC(=O)NC(=O)N",
"CN1C(=CC(=O)N(C1=O)C)NC(=S)NC(=O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)C1=CC(=C(C=C1C2=CC=NC=C2)Cl)C(=O)N=C(N)N",... | [
0.10379769653081894,
0.09828826785087585,
0.09412572532892227,
0.09377770870923996,
0.08910977095365524,
0.08774350583553314,
0.0866609439253807,
0.08067386597394943,
0.07979629188776016,
0.07943851500749588,
0.07901815325021744,
0.0788964182138443,
0.07846048474311829,
0.07821494340896606... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,275 | test | CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | [M+H]+ | null | null | 353.04697 | 20 | null | null | 2 | 301 | 0.111377 | CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3 | 0.113743 | [
"CC(=O)C1=C(N2C(=C(C=N2)C#N)C(=C1)Cl)N3CCS(=O)(=O)CC3",
"CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O",
"C=CCN1C(=O)C2=C(C=C(C=C2)Cl)N=C1SCC(=O)NC(=O)N",
"C=CCN1C(=O)C2=C(C=CC(=C2)Cl)N=C1SCC(=O)NC(=O)N",
"CC(=O)C1=C(N2C=NC(=C2C(=C1)Cl)C#N)N3CCS(=O)(=O)CC3",
"CS(=O)(=O)C1=CC(=C(C=C1C2=CC=NC=C2)Cl)C(=O)N=C(N)N... | [
0.11374251544475555,
0.11137732118368149,
0.10077886283397675,
0.09878554940223694,
0.08998986333608627,
0.0896218940615654,
0.08474702388048172,
0.0836033895611763,
0.08271162211894989,
0.08122171461582184,
0.0811857357621193,
0.07829506695270538,
0.07730428129434586,
0.07332615554332733,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,276 | test | CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1 | [M-H]- | null | null | 327.00995 | 20 | null | null | 2 | 59 | 0.158832 | CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 | 0.19059 | [
"CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1",
"CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1",
"CS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl",
"COC(=O)c1sc2cc(COC(C)=O)c(OC)cc2c1Cl",
"CS(=O)(=O)c1ccc(C(=O)C2(Cl)C(=O)CCCC2=O)cc1",
"CS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c(Cl)c1",
"COC(=O)c1ccc(-c2ccccc2)c(S(=O)... | [
0.19058972597122192,
0.15883226692676544,
0.15123584866523743,
0.15041519701480865,
0.15038637816905975,
0.14973099529743195,
0.14814336597919464,
0.14509741961956024,
0.1408795863389969,
0.1351451575756073,
0.13176919519901276,
0.13127052783966064,
0.1311352401971817,
0.13113190233707428,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,277 | test | CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1 | [M-H]- | null | null | 327.00995 | 20 | null | null | 2 | 59 | 0.153392 | CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 | 0.188085 | [
"CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1",
"CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1",
"CS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl",
"CS(=O)(=O)c1ccc(C(=O)C2(Cl)C(=O)CCCC2=O)cc1",
"COc1cccc(S(=O)(=O)Cl)c1.O=C(O)c1ccccc1",
"CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1",
"COC(=O)c1sc2cc(COC(C)=O)c(OC)cc2... | [
0.1880851686000824,
0.15339235961437225,
0.15291675925254822,
0.14887458086013794,
0.14780165255069733,
0.14716015756130219,
0.14319521188735962,
0.14276239275932312,
0.1421169936656952,
0.13512393832206726,
0.13456891477108002,
0.13415026664733887,
0.13035249710083008,
0.12938855588436127... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,278 | test | CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1 | [M-H]- | null | null | 327.00995 | 60 | null | null | 2 | 59 | 0.158354 | CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 | 0.188407 | [
"CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1",
"CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1",
"CS(=O)(=O)c1ccc(C(=O)C2(Cl)C(=O)CCCC2=O)cc1",
"CS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl",
"CS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c(Cl)c1",
"CS(=O)(=O)c1ccc(COc2coc(CCl)cc2=O)cc1",
"COC(=O)c1sc2cc(COC(C)=O)c(OC)... | [
0.18840724229812622,
0.15835388004779816,
0.1536666303873062,
0.15188467502593994,
0.14976666867733002,
0.144084632396698,
0.14311568439006805,
0.14063221216201782,
0.13692417740821838,
0.1362890899181366,
0.13543246686458588,
0.13472765684127808,
0.1327519416809082,
0.12840315699577332,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,279 | test | CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1 | [M-H]- | null | null | 327.00995 | 15 | null | null | 8 | 59 | 0.137653 | CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 | 0.177683 | [
"CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1",
"CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1",
"CS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl",
"COc1cccc(S(=O)(=O)Cl)c1.O=C(O)c1ccccc1",
"CS(=O)(=O)c1ccc(C(=O)C2(Cl)C(=O)CCCC2=O)cc1",
"O=C(O)c1ccc(CS(=O)CCOc2ccc(Cl)cc2)o1",
"Cc1cc(CS(=O)(=O)Cc2ccc(Cl)cc2)oc1C(=O)O... | [
0.17768265306949615,
0.15318050980567932,
0.1515604555606842,
0.1465303897857666,
0.14173845946788788,
0.1406906545162201,
0.13766266405582428,
0.1376529186964035,
0.1356174349784851,
0.1315731406211853,
0.12768614292144775,
0.12746365368366241,
0.12682278454303741,
0.1263013780117035,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,280 | test | CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1 | [M-H]- | null | null | 327.00995 | 20 | null | null | 9 | 59 | 0.135768 | CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 | 0.176234 | [
"CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1",
"CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1",
"CS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl",
"COc1cccc(S(=O)(=O)Cl)c1.O=C(O)c1ccccc1",
"O=C(O)c1ccc(CS(=O)CCOc2ccc(Cl)cc2)o1",
"CS(=O)(=O)c1ccc(C(=O)C2(Cl)C(=O)CCCC2=O)cc1",
"Cc1cc(CS(=O)(=O)Cc2ccc(Cl)cc2)oc1C(=O)O... | [
0.17623382806777954,
0.1549648493528366,
0.15194393694400787,
0.14645090699195862,
0.14241047203540802,
0.14140702784061432,
0.1393754631280899,
0.13657629489898682,
0.13576795160770416,
0.1334735006093979,
0.12954026460647583,
0.12847742438316345,
0.12847210466861725,
0.12395260483026505,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,281 | test | CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1 | [M+H]+ | null | null | 329.0245 | 20 | null | null | 19 | 59 | 0.102477 | O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl | 0.144444 | [
"O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl",
"CS(=O)(=O)c1ccccc1C(=O)C1CCC(=O)C(Cl)C1=O",
"CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1",
"Clc1ccccc1.O=S(=O)(O)C=Cc1ccc(O)c(O)c1",
"O=C(O)c1ccc(CS(=O)CCOc2ccc(Cl)cc2)o1",
"CS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl",
"COc1cc(CO)ccc1OS(=O)(=O)c1ccc(Cl)cc1",
"CO... | [
0.14444434642791748,
0.14232619106769562,
0.13721568882465363,
0.13396695256233215,
0.13053575158119202,
0.1259535849094391,
0.1225409060716629,
0.1188507005572319,
0.11855322867631912,
0.11804762482643127,
0.11789219081401825,
0.11670471727848053,
0.11407288908958435,
0.11174213886260986,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,282 | test | CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1 | [M+H]+ | null | null | 329.0245 | 20 | null | null | 21 | 59 | 0.094988 | O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl | 0.141829 | [
"O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl",
"CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1",
"CS(=O)(=O)c1ccccc1C(=O)C1CCC(=O)C(Cl)C1=O",
"Clc1ccccc1.O=S(=O)(O)C=Cc1ccc(O)c(O)c1",
"O=C(O)c1ccc(CS(=O)CCOc2ccc(Cl)cc2)o1",
"CS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl",
"CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1",
... | [
0.14182937145233154,
0.1331327110528946,
0.1301562339067459,
0.1283676028251648,
0.1279526948928833,
0.1249360665678978,
0.11799938231706619,
0.1165885180234909,
0.1162421852350235,
0.11376521736383438,
0.11282575130462646,
0.11231548339128494,
0.10802294313907623,
0.10462495684623718,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,283 | test | CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1 | [M+H]+ | null | null | 329.0245 | 60 | null | null | 22 | 59 | 0.092989 | O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl | 0.148261 | [
"O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl",
"CS(=O)(=O)c1ccccc1C(=O)C1CCC(=O)C(Cl)C1=O",
"O=C(O)c1ccc(CS(=O)CCOc2ccc(Cl)cc2)o1",
"Clc1ccccc1.O=S(=O)(O)C=Cc1ccc(O)c(O)c1",
"CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1",
"CS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl",
"COc1cc(CO)ccc1OS(=O)(=O)c1ccc(Cl)cc1",
"CC... | [
0.14826078712940216,
0.13627062737941742,
0.13347548246383667,
0.13246138393878937,
0.13042816519737244,
0.12533330917358398,
0.12332531064748764,
0.12233449518680573,
0.12039092183113098,
0.11737485229969025,
0.11640463024377823,
0.11533983051776886,
0.11316877603530884,
0.113069653511047... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,284 | test | CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1 | [M+H]+ | null | null | 329.0245 | 30 | null | null | 21 | 59 | 0.086222 | O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl | 0.136842 | [
"O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl",
"CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1",
"Clc1ccccc1.O=S(=O)(O)C=Cc1ccc(O)c(O)c1",
"O=C(O)c1ccc(CS(=O)CCOc2ccc(Cl)cc2)o1",
"CS(=O)(=O)c1ccccc1C(=O)C1CCC(=O)C(Cl)C1=O",
"CS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl",
"CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1",
... | [
0.13684165477752686,
0.12465962767601013,
0.12419656664133072,
0.1227652058005333,
0.12266077101230621,
0.12000228464603424,
0.1105438768863678,
0.1103028804063797,
0.10885118693113327,
0.10761027038097382,
0.10636446624994278,
0.10626421868801117,
0.10200276225805283,
0.09915269911289215,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,285 | test | CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1 | [M+H]+ | null | null | 329.0245 | 20 | null | null | 19 | 59 | 0.091785 | O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl | 0.135217 | [
"O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl",
"CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1",
"CS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl",
"O=C(O)c1ccc(CS(=O)CCOc2ccc(Cl)cc2)o1",
"Clc1ccccc1.O=S(=O)(O)C=Cc1ccc(O)c(O)c1",
"CS(=O)(=O)c1ccccc1C(=O)C1CCC(=O)C(Cl)C1=O",
"CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1",
... | [
0.13521723449230194,
0.13180172443389893,
0.12323042005300522,
0.12221470475196838,
0.12168262153863907,
0.11891207098960876,
0.11464734375476837,
0.11343132704496384,
0.11168438196182251,
0.10838786512613297,
0.10578333586454391,
0.10429242253303528,
0.1017962098121643,
0.1015347912907600... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,286 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | [M-H]- | null | null | 309.09687 | 20 | null | null | 34 | 612 | 0.076557 | CC(C)N1C2=C(C=C(C=C2)C(=O)NCC#N)N=C1C(F)(F)F | 0.114472 | [
"CC(C)N1C2=C(C=C(C=C2)C(=O)NCC#N)N=C1C(F)(F)F",
"C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F",
"CN(C)C(=O)CNC1=CC2C(=C(C=N2)C#N)C(=C1)C(F)(F)F",
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C1=CC=C2C(=C1)C=NN2CC(=O)N(CCC#N)CC(F)(F)F",
"CC1=NN2C3=CC=CC=C3C(=NC2=C1)NCC(C(F)(F)F)O",
"CNCCC1=C(NC2=NC3=CC=... | [
0.11447195708751678,
0.104911208152771,
0.10370534658432007,
0.09936811029911041,
0.09776666015386581,
0.09720699489116669,
0.09718316793441772,
0.09036053717136383,
0.0882173627614975,
0.08729122579097748,
0.0865100771188736,
0.0863897055387497,
0.08561774343252182,
0.08517727255821228,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,287 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | [M-H]- | null | null | 309.09687 | 20 | null | null | 10 | 612 | 0.08911 | C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F | 0.10552 | [
"C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F",
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CC(C)N1C2=C(C=C(C=C2)C(=O)NCC#N)N=C1C(F)(F)F",
"CN(C)C(=O)CNC1=CC2C(=C(C=N2)C#N)C(=C1)C(F)(F)F",
"CNCCC1=C(NC2=NC3=CC=CC=C3N2C1=O)C(F)(F)F",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"CC1=NN2C3=CC=CC=C3C(=... | [
0.10552046447992325,
0.10078774392604828,
0.09977291524410248,
0.09744153171777725,
0.09744006395339966,
0.09267737716436386,
0.09242116659879684,
0.09141205251216888,
0.090719074010849,
0.08910961449146271,
0.08869017660617828,
0.0886334776878357,
0.08693482726812363,
0.08587805926799774,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,288 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | [M-H]- | null | null | 309.09687 | 60 | null | null | 2 | 612 | 0.094964 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.110324 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1",
"C1=CC=C2C(=C1)C=NN2CC(=O)N(CCC#N)CC(F)(F)F",
"C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"CN(C)C(=O)CNC1=CC2C(=C(C=N2)C#N)C(=C1)C(F)(F)F",
"C=NN1C=CC=C(C1=NCN)C2=CC(=CC... | [
0.11032421886920929,
0.09496396780014038,
0.09408926963806152,
0.09346339106559753,
0.09063328057527542,
0.09039618074893951,
0.08752498030662537,
0.08672145009040833,
0.08559919148683548,
0.08262253552675247,
0.07780717313289642,
0.07454151660203934,
0.07444948703050613,
0.072328925132751... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,289 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | [M-H]- | null | null | 309.09687 | 30 | null | null | 2 | 612 | 0.107416 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.113376 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F",
"C1=CC=C2C(=C1)C=NN2CC(=O)N(CCC#N)CC(F)(F)F",
"C=NN1C=CC=C(C1=NCN)C2=CC(=CC=C2)OC(F)(F)F",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N... | [
0.11337558180093765,
0.1074158251285553,
0.09242155402898788,
0.09236324578523636,
0.09056497365236282,
0.08866320550441742,
0.0868225172162056,
0.08342494070529938,
0.08151750266551971,
0.08143199980258942,
0.07727022469043732,
0.07663492858409882,
0.07570087909698486,
0.07455600053071976... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,290 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | [M-H]- | null | null | 309.09687 | 20 | null | null | 1 | 612 | 0.092106 | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | 0.092106 | [
"O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F",
"C1CC(C2=CC=CC=C2C1)C(=O)NC3=NNC(=N3)C(F)(F)F",
"C1CNCC2=C1C(=NN2)NC(=O)C3=CC=CC=C3C(F)(F)F",
"C1CC1(CNC(=O)C2=C(NC=N2)C(F)(F... | [
0.09210563451051712,
0.0864047110080719,
0.08200628310441971,
0.08190546184778214,
0.07601012289524078,
0.07441005110740662,
0.07345935702323914,
0.07282549142837524,
0.07223694026470184,
0.07097087055444717,
0.06904248893260956,
0.06729970872402191,
0.0669705793261528,
0.06685897707939148... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,291 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | [M+H]+ | null | null | 311.11142 | 20 | null | null | 1 | 612 | 0.124979 | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | 0.124979 | [
"O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1",
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CCC1=CC(=O)NC(=N1)NN=CC2=CC(=CC=C2)C(F)(F)F",
"CC1=CC(=NC(=N1)N=NCC2=CC=CC=C2OC)C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC(=CC=C2)OC",
"CC1=CC(=NC(=N1)NN=CC2=CC=CC=C2O... | [
0.12497948110103607,
0.12487979233264923,
0.11566798388957977,
0.1152886375784874,
0.11459718644618988,
0.11439234763383865,
0.11312013864517212,
0.11228139698505402,
0.11224684864282608,
0.11150635033845901,
0.11006655544042587,
0.10991201549768448,
0.109359011054039,
0.1086406409740448,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,292 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | [M+H]+ | null | null | 311.11142 | 20 | null | null | 1 | 612 | 0.124197 | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | 0.124197 | [
"O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1",
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CCC1=CC(=O)NC(=N1)NN=CC2=CC(=CC=C2)C(F)(F)F",
"CC1=CC(=NC(=N1)N=NCC2=CC=CC=C2OC)C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC(=CC=C2)OC",
"C1=CC(=CC(=C1)NCC(=O)NN=CC2=CC=... | [
0.12419697642326355,
0.12296512722969055,
0.11354449391365051,
0.11291521787643433,
0.11274010688066483,
0.11209247261285782,
0.11077052354812622,
0.1104845255613327,
0.11001762002706528,
0.1093013808131218,
0.10835406184196472,
0.10830017179250717,
0.10720404982566833,
0.10667900741100311... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,293 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | [M+H]+ | null | null | 311.11142 | 60 | null | null | 2 | 612 | 0.11588 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.122032 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC(=CC=C2)OC",
"C1=CC(=CC(=C1)C(F)(F)F)CCNNC(=O)C2=CN=CN=C2",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CC1=NNC(C1)(C)C(=O)NC2=CC(=C(C... | [
0.12203150987625122,
0.11587956547737122,
0.10444967448711395,
0.09993448108434677,
0.09779035300016403,
0.09772521257400513,
0.09700553119182587,
0.09672347456216812,
0.0963708832859993,
0.0959797278046608,
0.09500443935394287,
0.0947282537817955,
0.09331128001213074,
0.09274560213088989,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,294 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | [M+H]+ | null | null | 311.11142 | 20 | null | null | 384 | 612 | 0.08513 | CCC1=CC(=O)NC(=N1)NN=CC2=CC(=CC=C2)C(F)(F)F | 0.134477 | [
"CCC1=CC(=O)NC(=N1)NN=CC2=CC(=CC=C2)C(F)(F)F",
"C1CON(C1C2=CC(=CC=C2)C(F)(F)F)C3=NC=NC(=C3)N",
"CC1=CC(=NC(=N1)NN=CC2=CC=CC=C2OC)C(F)(F)F",
"C1=CC=C(C(=C1)NC(=NCC2=CN=CC=C2)N)OC(F)(F)F",
"C1CNC2=C(C13CNC4=CC=CC=C34)C(=NN2)OC(F)(F)F",
"COC1=NC=CC(=N1)N(CC2=CC(=CC=C2)C(F)(F)F)N=C",
"CC(C1=CC(=CC=C1)C(F)(F... | [
0.13447661697864532,
0.13184326887130737,
0.12959277629852295,
0.12741629779338837,
0.12679235637187958,
0.12566910684108734,
0.1247764453291893,
0.12429565191268921,
0.12341967225074768,
0.12290151417255402,
0.12243242561817169,
0.12231063842773438,
0.12167516350746155,
0.1216660365462303... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,295 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 | [M+H]+ | null | null | 311.11142 | 45 | null | null | 2 | 612 | 0.107194 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.111418 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC(=CC=C2)OC",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"C1=CC(=CC(=C1)NCC(=O)NN=CC2=CC=CN2)C(F)(F)F",
"CC1=CC(=NC(=N1)NN=CC2=CC=CC=C2OC)C(F)(F)F",
"CC1=CC(=NC(=N1)N=NCC2=CC=CC=C2O... | [
0.11141759902238846,
0.10719422996044159,
0.10504871606826782,
0.10442709177732468,
0.10410744696855545,
0.10276703536510468,
0.10266861319541931,
0.10165121406316757,
0.10146721452474594,
0.10112825781106949,
0.10041634738445282,
0.09938404709100723,
0.09892592579126358,
0.098769798874855... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,296 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+FA]- | null | null | 355.10235 | 20 | null | null | 118 | 612 | 0.00497 | C1C(N(C2=CC=CC=C21)C(=O)CN)C3=NC=C(N3)C(F)(F)F | 0.059049 | [
"C1C(N(C2=CC=CC=C21)C(=O)CN)C3=NC=C(N3)C(F)(F)F",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"CC(C)N1C2=C(C=C(C=C2)C(=O)NCC#N)N=C1C(F)(F)F",
"CC1CN(C(=O)C2=C(C=NN12)N)C3=CC=C(C=C3)C(F)(F)F",
"CN1CCC2=C(C=CC=C21)N3C(=C(C=N3)C(=O)N)C(F)(F)F",
"CC(C(=O)N1CCC2=C(C=CC=C21)C(F)(F)F)N3C=NC=N3",
"CC(C(F)(F)... | [
0.05904863402247429,
0.05206666886806488,
0.04113663360476494,
0.04031141474843025,
0.03855391964316368,
0.03479348495602608,
0.03408508747816086,
0.03350076079368591,
0.0323282815515995,
0.031001701951026917,
0.028228485956788063,
0.027986649423837662,
0.02765328250825405,
0.0272533111274... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,297 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+FA]- | null | null | 355.10235 | 20 | null | null | 266 | 612 | -0.018664 | CC1=CC(=CC(=C1)OCCCC(F)(F)F)C2=NNN=C2C#N | 0.006493 | [
"CC1=CC(=CC(=C1)OCCCC(F)(F)F)C2=NNN=C2C#N",
"CN1C=NC(=N1)C(=O)NC2(CCC3=CC=CC=C32)C(F)(F)F",
"CCCC(=O)NC1=NN=C(C=C1)NC2=C(C(=C(C=C2)F)F)F",
"CCCNC(=O)C1=NN=C(C=C1)NC2=C(C(=C(C=C2)F)F)F",
"C1CC2=NNN=C2CC1C(=O)NC3=CC=CC(=C3)C(F)(F)F",
"CC1=C(C=CC=C1C(F)(F)F)C(=O)N2CCC3=NNN=C3C2",
"C1CN(CCN1)C(=O)C(=CNC2=C(... | [
0.006492992863059044,
0.006415071431547403,
0.0035518519580364227,
0.0025561172515153885,
0.0014590630307793617,
0.00034670811146497726,
-0.00022284151054918766,
-0.0002726349048316479,
-0.0006988784298300743,
-0.000809473916888237,
-0.001194581389427185,
-0.001285722479224205,
-0.0015535696... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,298 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+FA]- | null | null | 355.10235 | 15 | null | null | 266 | 612 | -0.018664 | CC1=CC(=CC(=C1)OCCCC(F)(F)F)C2=NNN=C2C#N | 0.006493 | [
"CC1=CC(=CC(=C1)OCCCC(F)(F)F)C2=NNN=C2C#N",
"CN1C=NC(=N1)C(=O)NC2(CCC3=CC=CC=C32)C(F)(F)F",
"CCCC(=O)NC1=NN=C(C=C1)NC2=C(C(=C(C=C2)F)F)F",
"CCCNC(=O)C1=NN=C(C=C1)NC2=C(C(=C(C=C2)F)F)F",
"C1CC2=NNN=C2CC1C(=O)NC3=CC=CC(=C3)C(F)(F)F",
"CC1=C(C=CC=C1C(F)(F)F)C(=O)N2CCC3=NNN=C3C2",
"C1CN(CCN1)C(=O)C(=CNC2=C(... | [
0.006492992863059044,
0.006415071431547403,
0.0035518519580364227,
0.0025561172515153885,
0.0014590630307793617,
0.00034670811146497726,
-0.00022284151054918766,
-0.0002726349048316479,
-0.0006988784298300743,
-0.000809473916888237,
-0.001194581389427185,
-0.001285722479224205,
-0.0015535696... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,299 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+FA]- | null | null | 355.10235 | 20 | null | null | 266 | 612 | -0.018664 | CC1=CC(=CC(=C1)OCCCC(F)(F)F)C2=NNN=C2C#N | 0.006493 | [
"CC1=CC(=CC(=C1)OCCCC(F)(F)F)C2=NNN=C2C#N",
"CN1C=NC(=N1)C(=O)NC2(CCC3=CC=CC=C32)C(F)(F)F",
"CCCC(=O)NC1=NN=C(C=C1)NC2=C(C(=C(C=C2)F)F)F",
"CCCNC(=O)C1=NN=C(C=C1)NC2=C(C(=C(C=C2)F)F)F",
"C1CC2=NNN=C2CC1C(=O)NC3=CC=CC(=C3)C(F)(F)F",
"CC1=C(C=CC=C1C(F)(F)F)C(=O)N2CCC3=NNN=C3C2",
"C1CN(CCN1)C(=O)C(=CNC2=C(... | [
0.006492992863059044,
0.006415071431547403,
0.0035518519580364227,
0.0025561172515153885,
0.0014590630307793617,
0.00034670811146497726,
-0.00022284151054918766,
-0.0002726349048316479,
-0.0006988784298300743,
-0.000809473916888237,
-0.001194581389427185,
-0.001285722479224205,
-0.0015535696... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,300 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+FA]- | null | null | 355.10235 | 15 | null | null | 137 | 612 | 0.003215 | C1C(N(C2=CC=CC=C21)C(=O)CN)C3=NC=C(N3)C(F)(F)F | 0.059655 | [
"C1C(N(C2=CC=CC=C21)C(=O)CN)C3=NC=C(N3)C(F)(F)F",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"CC(C)N1C2=C(C=C(C=C2)C(=O)NCC#N)N=C1C(F)(F)F",
"CC1CN(C(=O)C2=C(C=NN12)N)C3=CC=C(C=C3)C(F)(F)F",
"CN1CCC2=C(C=CC=C21)N3C(=C(C=N3)C(=O)N)C(F)(F)F",
"CC(C(F)(F)F)NC1=NC2=C(C3=CNCC=C31)C(=O)NC=C2",
"CC(C(=O)N1... | [
0.05965542420744896,
0.050870977342128754,
0.04165954142808914,
0.04052048176527023,
0.038649752736091614,
0.034857627004384995,
0.03468889743089676,
0.03313867375254631,
0.03238311782479286,
0.03162720426917076,
0.027861209586262703,
0.02750450372695923,
0.027204446494579315,
0.0268033929... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,301 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+FA]- | null | null | 355.10235 | 20 | null | null | 132 | 612 | 0.003356 | C1C(N(C2=CC=CC=C21)C(=O)CN)C3=NC=C(N3)C(F)(F)F | 0.059397 | [
"C1C(N(C2=CC=CC=C21)C(=O)CN)C3=NC=C(N3)C(F)(F)F",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"CC(C)N1C2=C(C=C(C=C2)C(=O)NCC#N)N=C1C(F)(F)F",
"CC1CN(C(=O)C2=C(C=NN12)N)C3=CC=C(C=C3)C(F)(F)F",
"CN1CCC2=C(C=CC=C21)N3C(=C(C=N3)C(=O)N)C(F)(F)F",
"CC(C(F)(F)F)NC1=NC2=C(C3=CNCC=C31)C(=O)NC=C2",
"CC(C(=O)N1... | [
0.059396907687187195,
0.051008496433496475,
0.04146505892276764,
0.0403217189013958,
0.038439273834228516,
0.03460388258099556,
0.03449780493974686,
0.033057019114494324,
0.03220095857977867,
0.03129781037569046,
0.028011348098516464,
0.027317237108945847,
0.027173442766070366,
0.026795089... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,302 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+FA]- | null | null | 355.10235 | 60 | null | null | 124 | 612 | 0.003325 | C1C(N(C2=CC=CC=C21)C(=O)CN)C3=NC=C(N3)C(F)(F)F | 0.058729 | [
"C1C(N(C2=CC=CC=C21)C(=O)CN)C3=NC=C(N3)C(F)(F)F",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"CC(C)N1C2=C(C=C(C=C2)C(=O)NCC#N)N=C1C(F)(F)F",
"CC1CN(C(=O)C2=C(C=NN12)N)C3=CC=C(C=C3)C(F)(F)F",
"CN1CCC2=C(C=CC=C21)N3C(=C(C=N3)C(=O)N)C(F)(F)F",
"CC(C(F)(F)F)NC1=NC2=C(C3=CNCC=C31)C(=O)NC=C2",
"CC(C(=O)N1... | [
0.05872923880815506,
0.051075324416160583,
0.040953122079372406,
0.03974973410367966,
0.03781021386384964,
0.03398869186639786,
0.03387782350182533,
0.032536592334508896,
0.03165663406252861,
0.030364666134119034,
0.028452696278691292,
0.027209848165512085,
0.026868965476751328,
0.02684454... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,303 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M-H]- | null | null | 309.09687 | 20 | null | null | 2 | 612 | 0.111493 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.121923 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC=C(C=C2)OC",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC(=CC=C2)OC",
"CC1=NNC(C1)(C)C(=O)NC2=CC(... | [
0.12192291766405106,
0.11149293929338455,
0.10589072853326797,
0.10034546256065369,
0.10011051595211029,
0.09850914031267166,
0.09649056941270828,
0.09628979116678238,
0.09606766700744629,
0.09560974687337875,
0.09461870789527893,
0.09384331852197647,
0.09154621511697769,
0.090390563011169... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,304 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M-H]- | null | null | 309.09687 | 20 | null | null | 7 | 612 | 0.106093 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.119289 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC=C(C=C2)OC",
"CC(C)(C)C1=NN(C=N1)C2=CC(=CC(=C2O)C(F)(F)F)C#N",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC(=CC=C2)OC",
"CC1=CC(=NC(=N1)N=NCC2=CC=CC=C2OC)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F... | [
0.11928894370794296,
0.11116577684879303,
0.10913726687431335,
0.10841326415538788,
0.10693265497684479,
0.10655511170625687,
0.10609336942434311,
0.1054317057132721,
0.10502773523330688,
0.1025255024433136,
0.10038504749536514,
0.09981536865234375,
0.0995466336607933,
0.09941904246807098,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,305 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M-H]- | null | null | 309.09687 | 60 | null | null | 2 | 612 | 0.113167 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.118719 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CC1=NNC(C1)(C)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC=C(C=C2)OC",
"CN1C(=C(C(=N1)C(F)(F)F)C... | [
0.11871857196092606,
0.1131666898727417,
0.09938420355319977,
0.0944395437836647,
0.09215986728668213,
0.09103848040103912,
0.0904737338423729,
0.08880496025085449,
0.08865027874708176,
0.08837662637233734,
0.08672811836004257,
0.08484732359647751,
0.08468548953533173,
0.08432568609714508,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,306 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M-H]- | null | null | 309.09687 | 30 | null | null | 2 | 612 | 0.118833 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.124375 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CC1=CC(=NC(=N1)N=NCC2=CC=CC=C2OC)C(F)(F)F",
"C=CCNC(=O)C1=NN2C(=CC(=NC2=C1)C3CC3)C(F)(F)F",
"CC(C)(C)C1=NN(C=N1)C2=CC(=CC(... | [
0.12437473237514496,
0.11883348226547241,
0.10929089784622192,
0.10903842747211456,
0.10774484276771545,
0.10762684047222137,
0.10614149272441864,
0.10551649332046509,
0.1040065586566925,
0.10247746109962463,
0.10118615627288818,
0.1004503071308136,
0.10000795125961304,
0.09958424419164658... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,307 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M-H]- | null | null | 309.09687 | 20 | null | null | 3 | 612 | 0.106677 | C=CCNC(=O)C1=NN2C(=CC(=NC2=C1)C3CC3)C(F)(F)F | 0.110033 | [
"C=CCNC(=O)C1=NN2C(=CC(=NC2=C1)C3CC3)C(F)(F)F",
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"CC(C)(C)C1=NN(C=N1)C2=CC(=CC(=C2O)C(F)(F)F)C#N",
"C1CON(C1C2=CC(=CC=C2)C(F)(F)F)C3=NC=NC(=C3)N",
"CC1=CC(=NC(=N1)N=NCC2=CC=CC=C2OC)C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)C1=... | [
0.11003264784812927,
0.10885298252105713,
0.10667675733566284,
0.10645461827516556,
0.10590995103120804,
0.10579314827919006,
0.10457378625869751,
0.10352156311273575,
0.10224791616201401,
0.10219316929578781,
0.10115139186382294,
0.10110361874103546,
0.10076220333576202,
0.099031925201416... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,308 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M-H]- | null | null | 309.09687 | 20 | null | null | 9 | 612 | 0.104292 | C=CCNC(=O)C1=NN2C(=CC(=NC2=C1)C3CC3)C(F)(F)F | 0.111519 | [
"C=CCNC(=O)C1=NN2C(=CC(=NC2=C1)C3CC3)C(F)(F)F",
"C1CON(C1C2=CC(=CC=C2)C(F)(F)F)C3=NC=NC(=C3)N",
"CC(C)(C)C1=NN(C=N1)C2=CC(=CC(=C2O)C(F)(F)F)C#N",
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CC1=CC(=NC(=N1)N=NCC2=CC=CC=C2OC)C(F)(F)F",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC=C(C=C2)OC",
"C=CCN(CC(F)(F)F)C(... | [
0.11151936650276184,
0.11076007038354874,
0.10951808840036392,
0.1087164580821991,
0.10804611444473267,
0.10585615783929825,
0.10583231598138809,
0.10451319068670273,
0.10429243743419647,
0.10421967506408691,
0.10342426598072052,
0.1033441424369812,
0.10269469767808914,
0.10112851858139038... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,309 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M-H]- | null | null | 309.09687 | 30 | null | null | 2 | 612 | 0.116952 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.125139 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CC1=CC(=NC(=N1)N=NCC2=CC=CC=C2OC)C(F)(F)F",
"CC(C)(C)C1=NN(C=N1)C2=CC(=CC(=C2O)C(F)(F)F)C#N",
"C=CCNC(=O)C1=NN2C(=CC(=NC2=... | [
0.12513941526412964,
0.11695202440023422,
0.11139960587024689,
0.11109650135040283,
0.11092410981655121,
0.11040189862251282,
0.11006157100200653,
0.10881595313549042,
0.1071033626794815,
0.10431604087352753,
0.10403673350811005,
0.10359122604131699,
0.10303798317909241,
0.1028744280338287... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,310 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M-H]- | null | null | 309.09687 | 60 | null | null | 2 | 612 | 0.112938 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.119325 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CC1=NNC(C1)(C)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC=C(C=C2)OC",
"CN1C(=C(C(=N1)C(F)(F)F)C... | [
0.11932456493377686,
0.11293823271989822,
0.10048853605985641,
0.09529465436935425,
0.09315142780542374,
0.09247322380542755,
0.09202530235052109,
0.0901583731174469,
0.08934672921895981,
0.08920401334762573,
0.08798319101333618,
0.08575590699911118,
0.08572782576084137,
0.0854792445898056... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,311 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+Cl]- | null | null | 345.07355 | 20 | null | null | 2 | 612 | 0.109556 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.113994 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC=C(C=C2)OC",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C=CCNC(=O)C1=NN2C(=CC(=NC2=C1)C3CC3)C(F)(F)F",
"CN1C(=C(C(=N1)C(F)(F)F)C#N... | [
0.11399360001087189,
0.10955621302127838,
0.10285619646310806,
0.09694298356771469,
0.09637357294559479,
0.09553458541631699,
0.0952959656715393,
0.09495389461517334,
0.09291615337133408,
0.09198908507823944,
0.09177115559577942,
0.08960334956645966,
0.08927791565656662,
0.0892722010612487... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,312 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+Cl]- | null | null | 345.07355 | 20 | null | null | 1 | 612 | 0.112399 | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | 0.112399 | [
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"C=CCNC(=O)C1=NN2C(=CC(=NC2=C1)C3CC3)C(F)(F)F",
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C1CCC2=C(C1)C=CC(=C2)C(=O)NC3=NNC(=N3)C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"C=C(C1=CC=CC=C1)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)C1... | [
0.11239907145500183,
0.10017885267734528,
0.09893748909235,
0.09269876778125763,
0.09263012558221817,
0.09012273699045181,
0.08942702412605286,
0.08681434392929077,
0.08680932223796844,
0.08680607378482819,
0.08626066893339157,
0.08600235730409622,
0.08597870916128159,
0.08588015288114548,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,313 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+Cl]- | null | null | 345.07355 | 60 | null | null | 1 | 612 | 0.11395 | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | 0.11395 | [
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CC1=NNC(C1)(C)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"C=C(C1=CC=CC=C1)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CN1C(=C(C(=N1)C(F)(F)F)C#... | [
0.11395023763179779,
0.11003722995519638,
0.09253019839525223,
0.08572458475828171,
0.0854133665561676,
0.08329413086175919,
0.08281269669532776,
0.08141101151704788,
0.08131065219640732,
0.08114223182201385,
0.07775494456291199,
0.07708573341369629,
0.076163150370121,
0.07609045505523682,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,314 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+Cl]- | null | null | 345.07355 | 20 | null | null | 109 | 612 | -0.011095 | CC1=CC(=CC(=C1)OCCCC(F)(F)F)C2=NNN=C2C#N | 0.006493 | [
"CC1=CC(=CC(=C1)OCCCC(F)(F)F)C2=NNN=C2C#N",
"CN1C=NC(=N1)C(=O)NC2(CCC3=CC=CC=C32)C(F)(F)F",
"CCCC(=O)NC1=NN=C(C=C1)NC2=C(C(=C(C=C2)F)F)F",
"CCCNC(=O)C1=NN=C(C=C1)NC2=C(C(=C(C=C2)F)F)F",
"C1CC2=NNN=C2CC1C(=O)NC3=CC=CC(=C3)C(F)(F)F",
"CC1=C(C=CC=C1C(F)(F)F)C(=O)N2CCC3=NNN=C3C2",
"C1CN(CCN1)C(=O)C(=CNC2=C(... | [
0.006492992863059044,
0.006415071431547403,
0.0035518519580364227,
0.0025561172515153885,
0.0014590630307793617,
0.00034670811146497726,
-0.00022284151054918766,
-0.0002726349048316479,
-0.0006988784298300743,
-0.000809473916888237,
-0.001194581389427185,
-0.001285722479224205,
-0.0015535696... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,315 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+FA]- | null | null | 355.10235 | 20 | null | null | 2 | 612 | 0.111365 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.122021 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CC(C)(C)C1=NN(C=N1)C2=CC(=CC(=C2O)C(F)(F)F)C#N",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC=C(C=C2)OC",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C=CCNC(=O)C1=NN2C(=CC(=N... | [
0.12202133238315582,
0.11136533319950104,
0.10941953957080841,
0.10673078149557114,
0.10661305487155914,
0.10581482946872711,
0.10524488240480423,
0.10339533537626266,
0.10276120156049728,
0.09971968829631805,
0.09883934259414673,
0.09852641820907593,
0.09765339642763138,
0.097452566027641... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,316 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+FA]- | null | null | 355.10235 | 20 | null | null | 1 | 612 | 0.109981 | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | 0.109981 | [
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"C=CCNC(=O)C1=NN2C(=CC(=NC2=C1)C3CC3)C(F)(F)F",
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C1CCC2=C(C1)C=CC(=C2)C(=O)NC3=NNC(=N3)C(F)(F)F",
"C1CON(C1C2=CC(=CC=C2)C(F)(F)F)C3=NC=NC(=C3)N",
"CC(C)(C)C1=NN(C=N1)C2=CC(=CC(=C2O)C(F)(F)F)C#N",
"C1CCC(CC1)C2=NN3C=C... | [
0.10998144745826721,
0.10873442143201828,
0.10422760248184204,
0.10105225443840027,
0.10068146139383316,
0.0989927276968956,
0.09853240847587585,
0.09827679395675659,
0.09743458032608032,
0.09702499955892563,
0.09702150523662567,
0.09693409502506256,
0.09676708281040192,
0.0964289382100105... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,317 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+FA]- | null | null | 355.10235 | 60 | null | null | 2 | 612 | 0.118039 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.121987 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C1=CC=C2C(=C1)C=NN2CC(=O)N(CCC#N)CC(F)(F)F",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC=C(C=C2)OC",
"C=C(C1=CC=CC=C1)NNC(=O)CN2C=... | [
0.12198737263679504,
0.11803866922855377,
0.10052522271871567,
0.0998450443148613,
0.09386450052261353,
0.09333383291959763,
0.0924021452665329,
0.09230223298072815,
0.09229005873203278,
0.09192706644535065,
0.09099777042865753,
0.08979397267103195,
0.08835404366254807,
0.08828471601009369... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,318 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+FA]- | null | null | 355.10235 | 15 | null | null | 62 | 612 | 0.054793 | C1CCC2=C(C1)C=CC(=C2)C(=O)NC3=NNC(=N3)C(F)(F)F | 0.079334 | [
"C1CCC2=C(C1)C=CC(=C2)C(=O)NC3=NNC(=N3)C(F)(F)F",
"C1CC(C2=CC=CC=C2C1)C(=O)NC3=NNC(=N3)C(F)(F)F",
"CC1CC(=O)N(N2C1=NN=C2C(F)(F)F)CC3=CC=CC=C3",
"C1CC1N(C(=O)C2=CN=CN2)NC3=CC=C(C=C3)C(F)(F)F",
"CC(C(=O)N1CCC2=C(C=CC=C21)C(F)(F)F)N3C=NC=N3",
"CC(C)(CC1=NC(=NO1)C2=CN=C3N2C=CC=C3)C(F)(F)F",
"CC1=C(NN=C1NC(=... | [
0.07933413982391357,
0.07568460702896118,
0.07230641692876816,
0.07166150957345963,
0.07069096714258194,
0.06877554208040237,
0.06817502528429031,
0.06779652833938599,
0.06778886914253235,
0.06715629249811172,
0.06713005155324936,
0.06636800616979599,
0.06596000492572784,
0.065081514418125... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,319 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+FA]- | null | null | 355.10235 | 20 | null | null | 37 | 612 | 0.070972 | CC(C)(CC1=NC(=NO1)C2=CN=C3N2C=CC=C3)C(F)(F)F | 0.090982 | [
"CC(C)(CC1=NC(=NO1)C2=CN=C3N2C=CC=C3)C(F)(F)F",
"C1CCC2=C(C1)C=CC(=C2)C(=O)NC3=NNC(=N3)C(F)(F)F",
"C1CC(C2=CC=CC=C2C1)C(=O)NC3=NNC(=N3)C(F)(F)F",
"CC1CC(=O)N(N2C1=NN=C2C(F)(F)F)CC3=CC=CC=C3",
"C1CN(CC1C2=CC(=CC=C2)C(F)(F)F)C(=O)C3=NNN=C3",
"C1C=CCC1C(=O)NCC2=NN=C3N2C=CC(=C3)C(F)(F)F",
"C1CC1N(C(=O)C2=CN... | [
0.09098203480243683,
0.09082359820604324,
0.08548638224601746,
0.08516336977481842,
0.08351032435894012,
0.08293051272630692,
0.08081965148448944,
0.08030854910612106,
0.07992039620876312,
0.07912588119506836,
0.07729470729827881,
0.07723473012447357,
0.07713916897773743,
0.076516516506671... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,320 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+H]+ | null | null | 311.11142 | 20 | null | null | 234 | 612 | 0.09309 | C1CON(C1C2=CC(=CC=C2)C(F)(F)F)C3=NC=NC(=C3)N | 0.122885 | [
"C1CON(C1C2=CC(=CC=C2)C(F)(F)F)C3=NC=NC(=C3)N",
"C1COCCN1C2=NC(=NC(=C2)C(F)(F)F)C3=CC=CC=N3",
"C1CC(C1)N2C(=CC=N2)C=CC3=NC(=CC(=O)N3)C(F)(F)F",
"CNCC1=CC2=C(C=C1)C3=NC(=CN3CC(=O)N2)C(F)(F)F",
"C1CN(CC1C(F)(F)F)C(=O)C2=CC(=NC=C2)N3C=CC=N3",
"CC(C)(C)C1=NN(C=N1)C2=CC(=CC(=C2O)C(F)(F)F)C#N",
"C1CN2C(CN1)CN... | [
0.12288492918014526,
0.12061771750450134,
0.11827133595943451,
0.1172613725066185,
0.11703568696975708,
0.1161176934838295,
0.11610419303178787,
0.11594977229833603,
0.11559897661209106,
0.11498421430587769,
0.11475611478090286,
0.11460895836353302,
0.11425062268972397,
0.11401680111885071... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,321 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+H]+ | null | null | 311.11142 | 20 | null | null | 35 | 612 | 0.086761 | CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC(=CC=C2)OC | 0.100413 | [
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC(=CC=C2)OC",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CC1=CC(=NC(=N1)NN=CC2=CC=CC=C2OC)C(F)(F)F",
"CCC1=CC(=O)NC(=N1)NN=CC2=CC(=CC=C2)C(F)(F)F",
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CC(C1=CC(=CC=C1)C(F)(F)F)NC(=O)C2=NC(=NC=C2)N",
"C1CC(C1)(C(F)(F)F)NC(... | [
0.10041292011737823,
0.09978491067886353,
0.0990724191069603,
0.097095787525177,
0.09637107700109482,
0.09591250866651535,
0.0958038941025734,
0.09554224461317062,
0.09536604583263397,
0.09486290067434311,
0.09444665163755417,
0.09334026277065277,
0.09328185766935349,
0.09291289001703262,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,322 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+H]+ | null | null | 311.11142 | 60 | null | null | 2 | 612 | 0.09748 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.100039 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC(=CC=C2)OC",
"CC1=NNC(C1)(C)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1CN2C(=CC=N2)CN1C(=O)NC3=CC(=C(C(=C3)F)F)F",
"CN1C(=C(C(=N1)C(F)(F)F... | [
0.1000385731458664,
0.09747982770204544,
0.08985592424869537,
0.08499915897846222,
0.0839027613401413,
0.08277485519647598,
0.08032406866550446,
0.0795646607875824,
0.07874924689531326,
0.07841155678033829,
0.07707712799310684,
0.07649808377027512,
0.07647126913070679,
0.07632904499769211,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,323 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+H]+ | null | null | 311.11142 | 30 | null | null | 9 | 612 | 0.081148 | C1=CC(=CC(=C1)NCC(=O)NN=CC2=CC=CN2)C(F)(F)F | 0.086151 | [
"C1=CC(=CC(=C1)NCC(=O)NN=CC2=CC=CN2)C(F)(F)F",
"CC1CN2C(=CC=N2)CN1C(=O)NC3=CC(=C(C(=C3)F)F)F",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC(=CC=C2)OC",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"C1=CC(=NC=C1C(F)(F)F)NCCNC(=O)C2=CC=NC=C2",
"CCC1=NC(=NC=C1)NC(=O)CC2=NC(=CC=C2)C(F)(F)F",
"CC(C1=CC(=CC=C1)C(F)(... | [
0.08615061640739441,
0.08551350235939026,
0.08394856750965118,
0.0838974192738533,
0.0836498960852623,
0.08363154530525208,
0.08288473635911942,
0.08246934413909912,
0.08114782720804214,
0.08102023601531982,
0.08095082640647888,
0.0802145004272461,
0.07971150428056717,
0.07968717813491821,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,324 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+H]+ | null | null | 311.11142 | 20 | null | null | 473 | 612 | 0.075282 | C1CON(C1C2=CC(=CC=C2)C(F)(F)F)C3=NC=NC(=C3)N | 0.123538 | [
"C1CON(C1C2=CC(=CC=C2)C(F)(F)F)C3=NC=NC(=C3)N",
"C1CCON(C1)C2=NC(=NC(=C2)C(F)(F)F)C3=CN=CC=C3",
"CCC1=CC(=O)NC(=N1)NN=CC2=CC(=CC=C2)C(F)(F)F",
"CC1=CC(=NC(=N1)NN=CC2=CC=CC=C2OC)C(F)(F)F",
"CC(C1=CC(=CC=C1)C(F)(F)F)NC(=O)C2=NC(=NC=C2)N",
"COC1=CC(=CC(=C1)NC2=NC=C3CNCC3=N2)C(F)(F)F",
"C1CC(=CC=C1)CN2C3=CC... | [
0.12353800982236862,
0.11911053210496902,
0.11893074959516525,
0.11838136613368988,
0.11825776100158691,
0.11681082099676132,
0.11461292207241058,
0.11355417966842651,
0.1133497804403305,
0.1126636192202568,
0.11235024780035019,
0.11226785182952881,
0.111638642847538,
0.11154896020889282,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,325 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+H]+ | null | null | 311.11142 | 30 | null | null | 7 | 612 | 0.080881 | C1=CC(=CC(=C1)NCC(=O)NN=CC2=CC=CN2)C(F)(F)F | 0.084752 | [
"C1=CC(=CC(=C1)NCC(=O)NN=CC2=CC=CN2)C(F)(F)F",
"CC1CN2C(=CC=N2)CN1C(=O)NC3=CC(=C(C(=C3)F)F)F",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"C1=CC(=NC=C1C(F)(F)F)NCCNC(=O)C2=CC=NC=C2",
"CCC1=NC(=NC=C1)NC(=O)CC2=NC(=CC=C2)C(F)(F)F",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC(=CC=C2)OC",
"O=C(Nc1ccccc1C(F)(F)F... | [
0.0847516804933548,
0.0835026204586029,
0.08205059170722961,
0.08186015486717224,
0.08180791139602661,
0.08177915215492249,
0.08088108897209167,
0.080777108669281,
0.08057191967964172,
0.07862907648086548,
0.07854989171028137,
0.07806285470724106,
0.07792171835899353,
0.07769493758678436,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,326 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+H]+ | null | null | 311.11142 | 20 | null | null | 441 | 612 | 0.075177 | C1CON(C1C2=CC(=CC=C2)C(F)(F)F)C3=NC=NC(=C3)N | 0.120069 | [
"C1CON(C1C2=CC(=CC=C2)C(F)(F)F)C3=NC=NC(=C3)N",
"CCC1=CC(=O)NC(=N1)NN=CC2=CC(=CC=C2)C(F)(F)F",
"C1CCON(C1)C2=NC(=NC(=C2)C(F)(F)F)C3=CN=CC=C3",
"CC1=CC(=NC(=N1)NN=CC2=CC=CC=C2OC)C(F)(F)F",
"CC(C1=CC(=CC=C1)C(F)(F)F)NC(=O)C2=NC(=NC=C2)N",
"COC1=CC(=CC(=C1)NC2=NC=C3CNCC3=N2)C(F)(F)F",
"C1CC(=CC=C1)CN2C3=CC... | [
0.12006904929876328,
0.1168845146894455,
0.11637738347053528,
0.11568751186132431,
0.11566595733165741,
0.11325151473283768,
0.11160525679588318,
0.11074814200401306,
0.11034959554672241,
0.10985195636749268,
0.10902176797389984,
0.10889119654893875,
0.10867218673229218,
0.1086217686533927... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,327 | test | O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 | [M+H]+ | null | null | 311.11142 | 60 | null | null | 2 | 612 | 0.095902 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.097556 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1",
"C=CCN(CC(F)(F)F)C(=O)C1=NN(N=C1)C2=CC=CC=C2",
"CN1C(=C(C(=N1)C(F)(F)F)C#N)NCC2=CC(=CC=C2)OC",
"CC1=NNC(C1)(C)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1CN2C(=CC=N2)CN1C(=O)NC3=CC(=C(C(=C3)F)F)F",
"C1=CC(=CC(=C1)NCC(=O)N... | [
0.09755615890026093,
0.09590208530426025,
0.08844564855098724,
0.0838884636759758,
0.08253200352191925,
0.0813029333949089,
0.07904644310474396,
0.07862173765897751,
0.07777948677539825,
0.07756317406892776,
0.07552520185709,
0.07530895620584488,
0.07507625967264175,
0.0750470831990242,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,328 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+H]+ | null | null | 311.11142 | 20 | null | null | 114 | 612 | 0.071111 | CC(C)N1C2=C(C=C(C=C2)C(=O)NCC#N)N=C1C(F)(F)F | 0.125043 | [
"CC(C)N1C2=C(C=C(C=C2)C(=O)NCC#N)N=C1C(F)(F)F",
"CN(C)C(=O)CNC1=CC2C(=C(C=N2)C#N)C(=C1)C(F)(F)F",
"C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F",
"CC1=NN2C3=CC=CC=C3C(=NC2=C1)NCC(C(F)(F)F)O",
"C1CC1C2=NC3=C(C=NN3C(=C2)C(F)(F)F)C(=O)NC4CC4",
"COCCN1C=C(C=N1)C2=CC3=C(NC=C3C(F)(F)F)N=C2",
"C1CN(C(=O)C1N2C=C... | [
0.12504267692565918,
0.1058400422334671,
0.10476842522621155,
0.10287773609161377,
0.10184147208929062,
0.10169335454702377,
0.0983467549085617,
0.09595336765050888,
0.09593063592910767,
0.09336304664611816,
0.09217347204685211,
0.09073897451162338,
0.09057284891605377,
0.09043501317501068... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,329 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+H]+ | null | null | 311.11142 | 20 | null | null | 83 | 612 | 0.100568 | C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F | 0.12861 | [
"C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F",
"CC(C)N1C2=C(C=C(C=C2)C(=O)NCC#N)N=C1C(F)(F)F",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"C1CN(C(=O)C1N2C=C(N=C2)C3=CC=CC=N3)CC(F)(F)F",
"CN(C)C(=O)CNC1=CC2C(=C(C=N2)C#N)C(=C1)C(F)(F)F",
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CC1=NN2C3=CC=CC=C... | [
0.12860974669456482,
0.1238817647099495,
0.12156842648983002,
0.12098388373851776,
0.12094543874263763,
0.11989103257656097,
0.11880536377429962,
0.11758691817522049,
0.11461730301380157,
0.11388734728097916,
0.11386515945196152,
0.1121450811624527,
0.11174130439758301,
0.11101745069026947... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,330 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+H]+ | null | null | 311.11142 | 45 | null | null | 11 | 612 | 0.081202 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.106243 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F",
"C1=CC=C2C(=C1)C=NN2CC(=O)N(CCC#N)CC(F)(F)F",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CNCCC1=C(NC2=NC3=CC=CC=C3N2C1=O)C(F)(F)F",
"C=NN1C=CC=C(C1=NCN)C2=CC(=C... | [
0.10624250024557114,
0.09494499862194061,
0.09224295616149902,
0.08808433264493942,
0.08598310500383377,
0.08530820906162262,
0.08331287652254105,
0.08298291265964508,
0.0827907919883728,
0.0821087658405304,
0.08120223134756088,
0.07938817143440247,
0.07834724336862564,
0.07781738042831421... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,331 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+H]+ | null | null | 311.11142 | 60 | null | null | 8 | 612 | 0.075508 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.100561 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C1=CC=C2C(=C1)C=NN2CC(=O)N(CCC#N)CC(F)(F)F",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C1=CC(=CC(=C1)C(F)(F)F)CCNNC(=O)C2=CN=CN=C2",
"C=NN1C=CC=C(C1=NCN)C2=CC... | [
0.1005614772439003,
0.08264362812042236,
0.0807097852230072,
0.08069184422492981,
0.07595452666282654,
0.0758809894323349,
0.07553930580615997,
0.0755080059170723,
0.07259295880794525,
0.07029043138027191,
0.06896430999040604,
0.06682205200195312,
0.06664140522480011,
0.06508973240852356,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,332 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+H]+ | null | null | 311.11142 | 20 | null | null | 297 | 612 | 0.07887 | CCC1=CC(=O)NC(=N1)NN=CC2=CC(=CC=C2)C(F)(F)F | 0.118499 | [
"CCC1=CC(=O)NC(=N1)NN=CC2=CC(=CC=C2)C(F)(F)F",
"CCC1=CC(=O)NC(=N1)NN=CC2=CC=CC=C2C(F)(F)F",
"CCC1=CC(=O)NC(=N1)NN=CC2=CC=C(C=C2)C(F)(F)F",
"COC1=NC=C2CN(CCC2=N1)C3=CN=CC(=C3)C(F)(F)F",
"C1CON(C1C2=CC(=CC=C2)C(F)(F)F)C3=NC=NC(=C3)N",
"CC1=CC(=CC=C1)C=NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC(=NC(=N1)NC(=O)NC... | [
0.11849882453680038,
0.11421862989664078,
0.11217721551656723,
0.1119033545255661,
0.10995376855134964,
0.10941572487354279,
0.10922645777463913,
0.10908123850822449,
0.10880260169506073,
0.10874693840742111,
0.10858794301748276,
0.1079583391547203,
0.10772733390331268,
0.10687465965747833... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,333 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+H]+ | null | null | 311.11142 | 20 | null | null | 289 | 612 | 0.078185 | CCC1=CC(=O)NC(=N1)NN=CC2=CC(=CC=C2)C(F)(F)F | 0.11825 | [
"CCC1=CC(=O)NC(=N1)NN=CC2=CC(=CC=C2)C(F)(F)F",
"CCC1=CC(=O)NC(=N1)NN=CC2=CC=CC=C2C(F)(F)F",
"CCC1=CC(=O)NC(=N1)NN=CC2=CC=C(C=C2)C(F)(F)F",
"COC1=NC=C2CN(CCC2=N1)C3=CN=CC(=C3)C(F)(F)F",
"CC1=CC(=NC(=N1)NC(=O)NC2=CC=CC(=C2)C(F)(F)F)C",
"CC1=CC(=CC=C1)C=NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CON(C1C2=CC(=CC=C2)C... | [
0.11825013905763626,
0.11381667852401733,
0.11178986728191376,
0.11039981991052628,
0.10908561199903488,
0.10880311578512192,
0.10865844786167145,
0.10839792340993881,
0.10827749222517014,
0.10821518301963806,
0.10816749185323715,
0.10750868171453476,
0.10749173164367676,
0.106402345001697... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,334 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+H]+ | null | null | 311.11142 | 45 | null | null | 10 | 612 | 0.080504 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.105772 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F",
"C1=CC=C2C(=C1)C=NN2CC(=O)N(CCC#N)CC(F)(F)F",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"CNCCC1=C(NC2=NC3=CC=CC=C3N2C1=O)C(F)(F)F",
"C1=CC(=CC(=C1)C(F)(F)F)CCNN... | [
0.10577244311571121,
0.0929364413022995,
0.09089502692222595,
0.08759990334510803,
0.08498471975326538,
0.08276926726102829,
0.08273572474718094,
0.08254879713058472,
0.08070491254329681,
0.0805036723613739,
0.08046972751617432,
0.07690730690956116,
0.07646379619836807,
0.07638660073280334... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,335 | test | O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 | [M+H]+ | null | null | 311.11142 | 60 | null | null | 8 | 612 | 0.073646 | C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F | 0.098876 | [
"C1=CC=C(C=C1)OCCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C1=CC=C2C(=C1)C=NN2CC(=O)N(CCC#N)CC(F)(F)F",
"C1=CC=C(C=C1)C(=O)C2=CC(=NN=C2C(F)(F)F)NCCN",
"C1CCC(CC1)C2=NN3C=C(C(=C3NC2=O)C#N)C(F)(F)F",
"C1=CC(=CC(=C1)C(F)(F)F)CCNNC(=O)C2=CN=CN=C2",
"CC1=CC=C(C=C1)OCCCN2C(=C(N=N2)C#N)C(F)(F)F",
"C=NN1C=CC=C(C1=NCN)C2=CC... | [
0.09887580573558807,
0.08049465715885162,
0.07979492843151093,
0.07762627303600311,
0.07453864812850952,
0.07403918355703354,
0.07377883791923523,
0.07364580780267715,
0.06998634338378906,
0.06673327833414078,
0.06600485742092133,
0.06491754204034805,
0.06478025019168854,
0.063679777085781... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,336 | test | O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F | [M+H]+ | null | null | 327.10634 | 20 | null | null | 42 | 703 | 0.072404 | C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1 | 0.097595 | [
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"CC(C)N1C(=O)CC(C1=O)NC2=C(C=CC(=N2)C(F)(F)F)C#N",
"CC1=NOC=C1C(CCN)... | [
0.09759467840194702,
0.09496438503265381,
0.09300366789102554,
0.09288875758647919,
0.0915466696023941,
0.09099385887384415,
0.08843647688627243,
0.08824902772903442,
0.08660394698381424,
0.08436515927314758,
0.08415642380714417,
0.08351040631532669,
0.08322364091873169,
0.0820193141698837... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,337 | test | O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F | [M+H]+ | null | null | 327.10634 | 20 | null | null | 17 | 703 | 0.075727 | C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F | 0.09389 | [
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"CNC(=O)C1=CC=CC=C1NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O... | [
0.09389004111289978,
0.0923355221748352,
0.0915292426943779,
0.09063493460416794,
0.08815889060497284,
0.08607925474643707,
0.08372510969638824,
0.08341401815414429,
0.08331210911273956,
0.08301584422588348,
0.08205101639032364,
0.08068256825208664,
0.08018690347671509,
0.07944341003894806... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,338 | test | O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F | [M+H]+ | null | null | 327.10634 | 60 | null | null | 41 | 703 | 0.067799 | COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F | 0.094127 | [
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"CC(C)N1C(=O)CC(C1=O)NC2=C(C=CC(=N2)C(F)(F)F)C#N",
"CC1=NOC=C1C(CCN)OC2=C(C=CC(=N2)C(F)(F)F)C#N",
"C1=CC2=CC(=CN=C2N... | [
0.09412671625614166,
0.09357492625713348,
0.09085623919963837,
0.08665716648101807,
0.086187444627285,
0.08266276121139526,
0.08262202888727188,
0.08155576139688492,
0.08046235144138336,
0.0798523798584938,
0.07976803183555603,
0.07864117622375488,
0.07736470550298691,
0.07652616500854492,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,339 | test | O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F | [M+H]+ | null | null | 327.10634 | 30 | null | null | 11 | 703 | 0.071941 | C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F | 0.084259 | [
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CNC(=O)C1=CC=CC=C1NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O... | [
0.08425901085138321,
0.08414456248283386,
0.08336658775806427,
0.08223050832748413,
0.08058526366949081,
0.07872454822063446,
0.07698941230773926,
0.07692716270685196,
0.07603701204061508,
0.07352577149868011,
0.07194104045629501,
0.07169853150844574,
0.07138048857450485,
0.071048408746719... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,340 | test | O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F | [M+H]+ | null | null | 327.10634 | 20 | null | null | 53 | 703 | 0.054014 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.075972 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC=C(C=C1)NC(=O)NCCN2C(=O)C=CC(=N2)C(F)(F)F",
"CNC(=O)C1=CC=CC=C1NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CNC(=O)C1=CC=C(C=C1)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1COC2=C1C=C(C=C2)CCC(=O)NC3=NNC(=N3)C(F)(F)F",
"CC1=N... | [
0.07597248256206512,
0.07289786636829376,
0.0720692053437233,
0.06821964681148529,
0.06818254292011261,
0.06709223240613937,
0.06578995287418365,
0.06544232368469238,
0.06523202359676361,
0.06446029990911484,
0.06430667638778687,
0.06359027326107025,
0.06340711563825607,
0.0630011409521102... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,341 | test | O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F | [M+H]+ | null | null | 327.10634 | 60 | null | null | 39 | 703 | 0.066582 | COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F | 0.092473 | [
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"CC(C)N1C(=O)CC(C1=O)NC2=C(C=CC(=N2)C(F)(F)F)C#N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"CC1=NOC=C1C(CCN)... | [
0.09247346222400665,
0.09206804633140564,
0.08879377692937851,
0.08594480156898499,
0.08485494554042816,
0.0821305513381958,
0.08041725307703018,
0.08018037676811218,
0.07909548282623291,
0.07793597131967545,
0.0778445303440094,
0.07767332345247269,
0.07576431334018707,
0.07553251087665558... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,342 | test | O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F | [M+H]+ | null | null | 327.10634 | 30 | null | null | 10 | 703 | 0.067755 | C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F | 0.080262 | [
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"CNC(=O)C1=CC=CC=C1NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O... | [
0.08026248961687088,
0.07923033088445663,
0.07893446832895279,
0.07818299531936646,
0.07574348151683807,
0.0746271014213562,
0.07457227259874344,
0.07235168665647507,
0.07103216648101807,
0.06775543838739395,
0.06711845099925995,
0.06666114181280136,
0.06581983715295792,
0.0657068639993667... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,343 | test | O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F | [M+H]+ | null | null | 327.10634 | 20 | null | null | 58 | 703 | 0.051507 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.074225 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"CNC(=O)C1=CC=CC=C1NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1COC2=C1C=C(C=C2)CCC(=O)NC3=NNC(=N3)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1COC(CN1C(=O)C2=NNN=C2)C3=CC=C(C=C3)C(F)(F)F",
"C1=CC=C(C=C1)NC(=O)NCCN2C(=O)C=CC(=N2)C(F)(F)F",
"CC1=NO... | [
0.07422499358654022,
0.06639450788497925,
0.06597349792718887,
0.06484154611825943,
0.06457138061523438,
0.06451073288917542,
0.06301299482584,
0.06179694086313248,
0.06144635006785393,
0.061037108302116394,
0.06041634455323219,
0.060289837419986725,
0.05979063734412193,
0.0591960959136486... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,344 | test | COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 527 | 703 | 0.09101 | CC1CC(=O)NN=C1C2=CC=C(N3C2=NC(=C3)C(F)(F)F)OC | 0.169126 | [
"CC1CC(=O)NN=C1C2=CC=C(N3C2=NC(=C3)C(F)(F)F)OC",
"CC1C(=NOC)N=C2N1C3=C(C=C(C=C3)C(F)(F)F)N(C2=O)C",
"C1CN2C(=NN=C2C3=CC=CC=C3)CN1C(=O)C(C(F)(F)F)O",
"CC1CC(=O)NN=C1C2=CC=C(N3C2=CC(=N3)C(F)(F)F)OC",
"C1CN(CCC1C2=NC=NC3=C2N=CC(=C3)O)C(=O)C(F)(F)F",
"C1CNCC1C2=C(C=CC(=C2)C3=NOC(=N3)C(F)(F)F)C(=O)N",
"C1C(C... | [
0.16912594437599182,
0.1659027636051178,
0.16535726189613342,
0.16517890989780426,
0.16122829914093018,
0.1600266844034195,
0.15972989797592163,
0.15918654203414917,
0.15902215242385864,
0.15897387266159058,
0.15891756117343903,
0.1589072048664093,
0.15861636400222778,
0.15850356221199036,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,345 | test | COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 379 | 703 | 0.081081 | C1COC2=C(CN1C(=O)C3=NN(C=C3)CC(F)(F)F)C=CC=N2 | 0.142049 | [
"C1COC2=C(CN1C(=O)C3=NN(C=C3)CC(F)(F)F)C=CC=N2",
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CN(CC1N2N=CC=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"CC1=NN=CN1C2CN(C2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CN(C2=NC=NN2C1)C(=O)CC3=CC=C(C=C3)OC(F)(F)F",
"C1CN(CCN1... | [
0.14204862713813782,
0.1410103440284729,
0.14089837670326233,
0.13679975271224976,
0.13667041063308716,
0.13645759224891663,
0.13631105422973633,
0.13622307777404785,
0.13561972975730896,
0.13524764776229858,
0.13411983847618103,
0.13408584892749786,
0.13388407230377197,
0.1338537931442260... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,346 | test | COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 216 | 703 | 0.102204 | C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F | 0.135881 | [
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CC1CN(C2=C(O1)N=CC=C2)C(=O)C3=CC(=NN3C)C(F)(F)F",
"C1CN2C(=NN=C2C3=CC=CC=C3)CN1C(=O)C(C(F)(F)F)O",
"C1CN(CC(=O)N1)CC2=NC(=NO2)C3=CC(=CC=C3)C(F)(F)F",
"COC1=NC(=NC=C1)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CC1CC2=... | [
0.13588100671768188,
0.13490401208400726,
0.13315212726593018,
0.132565438747406,
0.1322426199913025,
0.1317150741815567,
0.1294688582420349,
0.12842394411563873,
0.12787587940692902,
0.12771807610988617,
0.12709927558898926,
0.12708362936973572,
0.12696042656898499,
0.12692086398601532,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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