Entropy-Guided Dynamic Tokens for Graph-LLM Alignment in Molecular Understanding
Paper • 2602.02742 • Published
Datasets:
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cid string | split string | iupac_name string | smiles string | brics_gids list | entropy_gids list | graph_data dict |
|---|---|---|---|---|---|---|
1 | pretrain | 3-acetyloxy-4-(trimethylazaniumyl)butanoate | CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | [
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3
] | [
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1,
1,
1,
1,
1,
1,
2,
2,
2,
3,
3
] | {
"unimol": {
"src_tokens": [
1,
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6,
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4,
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6,
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4,
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4,
4,
2
],
"src_edge_type": [
[
32,
35,
35,
37,
37,
35,
35,
35,
... |
1000 | pretrain | 2-amino-1-phenylethanol | C1=CC=C(C=C1)C(CN)O | [
0,
0,
0,
0,
0,
0,
1,
1,
1,
1
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1,
1,
2
] | {
"unimol": {
"src_tokens": [
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6,
2
],
"src_edge_type": [
[
32,
35,
35,
35,
35,
35,
35,
35,
35,
36,
37,
... |
10000 | pretrain | 3-chloro-1,1,1-trifluoropropane | C(CCl)C(F)(F)F | [
0,
0,
0,
0,
0,
0,
0
] | [
0,
0,
0,
1,
1,
1,
1
] | {
"unimol": {
"src_tokens": [
1,
4,
4,
9,
4,
10,
10,
10,
2
],
"src_edge_type": [
[
32,
35,
35,
40,
35,
41,
41,
41,
33
],
[
125,
128,
128,
... |
10000009 | pretrain | N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)CO)O)O | [
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2
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4,
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5
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"src_edge_type": [
... |
10000015 | pretrain | N-[(9S)-5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl]acetamide | CC(=O)N[C@H]1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3 | [
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0,
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6,
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6,
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6,
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6,
2
],
"src... |
10000052 | pretrain | (1S,4'R,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione | COC1=CC(=O)[C@@]2([C@H]1O)[C@H](C[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)Cl | [
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6,
4,
9,
2
],
"src_edge_type": [
... |
10000195 | pretrain | 2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium;tetrafluoroborate | [B-](F)(F)(F)F.CC(C)(C)C1=CC(=CC(=[O+]1)C(C)(C)C)C2=CC=C(C=C2)OC | [
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5
] | {
"unimol": {
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4,
4,
4,
4,
4,
4,
4,
4,
6,
4,
2
],
"src_edg... |
100002 | pretrain | 10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione | CC(C)C1C23C(O2)C4C5C(C3=CC(=O)O1)(CCCC5(C(=O)O4)C)C | [
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"unimol": {
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2
],
"src_edge_type": [
[
32,
... |
100004 | pretrain | methyl 18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate | CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC | [
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"unimol": {
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2
],
"src_edge_type": [
[
32,
... |
10000451 | pretrain | 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7,8-trimethoxychromen-4-one | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O)O | [
0,
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1
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1,
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2,
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3,
3,
3
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"unimol": {
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6,
6,
4,
6,
4,
6,
4,
6,
6,
6,
2
],
"src... |
10000456 | pretrain | 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one | C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F | [
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4,
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10,
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2
],
"... |
10000469 | pretrain | [(1R,2R,4R,9R,11S,13S,14R)-2-hydroxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-11-yl] acetate | CC(=O)O[C@H]1C[C@@H]2[C@@H]3[C@](O3)([C@@H](C[C@H]4[C@](C1=O)(CCCC4(C)C)C)O)C(=O)C2=C | [
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3
] | {
"unimol": {
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4,
4,
4,
4,
4,
4,
6,
4,
6,
4,
4,
2
],
"src... |
10000481 | pretrain | (4R,8E,10S,11R,12E,14R)-10-hydroxy-14-[(E,1R,2R)-1-hydroxy-2-methylhept-3-enyl]-4,11-dimethyl-5-methylidene-1-oxacyclotetradeca-8,12-dien-2-one | CCC/C=C/[C@@H](C)[C@H]([C@H]1/C=C/[C@H]([C@H](/C=C/CCC(=C)[C@@H](CC(=O)O1)C)O)C)O | [
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"unimol": {
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4,
4,
4,
4,
6,
6,
4,
6,
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6,
2
],
"src... |
100005 | pretrain | N-(1-hydroxy-3-phenylpropan-2-yl)benzamide | C1=CC=C(C=C1)CC(CO)NC(=O)C2=CC=CC=C2 | [
0,
0,
0,
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1,
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4
] | {
"unimol": {
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2
],
"src_edge_type": [
[
32,
35,
35,
35,
35... |
10000664 | pretrain | (1S,3R)-5-(5-hydroxy-4-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol | C[C@@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)O)C3=C4C=C(C=C(C4=C(C=C3)OC)O)C | [
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],... |
10000703 | pretrain | 6,7-dimethoxy-4-(6-methoxy-1,3-benzodioxol-5-yl)-3H-benzo[f][2]benzofuran-1-one | COC1=CC2=CC3=C(COC3=O)C(=C2C=C1OC)C4=CC5=C(C=C4OC)OCO5 | [
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],... |
10000783 | pretrain | (4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one | C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@H]3CSC(=O)N3)O)OC(=O)/C=C(\CC/C=C1)/C | [
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"unimol": {
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],
"src_edge_typ... |
10000814 | pretrain | 1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one | CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C=C3)O)O)C(=C)C)C | [
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2
],... |
10000870 | pretrain | (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid | CC(C)C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](CCC(=O)O)N | [
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
3,
3,
3,
3,
3,
2,
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2,
4,
5,
5,
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5,
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] | [
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6,
5,
4,
6,
4,
4,
4,
4,
6,
6,
5,
2
],
"src... |
10000915 | pretrain | 5,7-dihydroxy-6-methyl-4-phenyl-8-[(E)-3-phenylprop-2-enoyl]chromen-2-one | CC1=C(C2=C(C(=C1O)C(=O)/C=C/C3=CC=CC=C3)OC(=O)C=C2C4=CC=CC=C4)O | [
0,
0,
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1,
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1,
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2,
2,
2,
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0,
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] | {
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4,
6,
4,
6,
4,
4,
4,
4,
4,
4,
4,
4,
6,
... |
10001072 | pretrain | 5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione | CCCCOC1=CC(=O)C(=C(C1=O)C/C=C(\C)/CC[C@]2(CCC[C@H](C2=C)C)C)O | [
0,
0,
0,
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1,
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1,
1,
2,
2,
2,
2,
3,
3,
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3,
3,
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] | [
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] | {
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4,
4,
4,
4,
4,
4,
4,
6,
2
],... |
10001145 | pretrain | 2-hydroxy-3-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxybutanedioic acid | C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC(C(C(=O)O)O)C(=O)O)O | [
0,
0,
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1,
1,
1,
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2,
3,
3,
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3,
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] | [
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] | {
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6,
6,
4,
4,
4,
6,
6,
6,
4,
6,
6,
6,
2
],... |
10001183 | pretrain | (2R)-3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-2H-furan-5-one | CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C/C[C@@H]2C(=CC(=O)O2)CO)/CO)/C | [
0,
0,
0,
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1,
1,
1,
1,
2,
2,
3,
3,
3,
3,
3,
3,
3,
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] | [
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] | {
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4,
4,
4,
4,
4,
6,
6,
4,
6,
4,
6,
4,
2
],... |
10001236 | pretrain | methyl 3-[(1R,6R,10R,13R,14S,17S)-16-formyl-10-(hydroxymethyl)-14-methyl-9-oxo-16-azatetracyclo[8.7.0.02,6.013,17]heptadec-2-en-1-yl]propanoate | C[C@@H]1CN([C@H]2[C@@H]1CC[C@@]3([C@]2(C4=CCC[C@@H]4CCC3=O)CCC(=O)OC)CO)C=O | [
0,
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1,
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2,
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] | [
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] | {
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4,
6,
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4,
4,
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6,
4,
4,
6,
4,
6,
2
],... |
10001337 | pretrain | (2S,5R,6R)-6-[(4R)-4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=C(C=C4)O)C(=O)O)C | [
0,
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2,
2,
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2,
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0
] | [
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3,
3,
3,
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3,
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3,
3,
3,
4,
4,
5,
5
] | {
"unimol": {
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4,
4,
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4,
4,
4,
6,
4,
6,
6,
4,
2
],
"src... |
10001388 | pretrain | 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one | CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C | [
0,
0,
1,
1,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
4,
4,
5,
5,
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] | [
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] | {
"unimol": {
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4,
4,
4,
6,
4,
4,
4,
4,
4,
6,
6,
4,
... |
10001484 | pretrain | 5,8-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one | CC(=CCC1=C2C(=CC(=C1OC)O)C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)C | [
0,
0,
1,
1,
2,
2,
2,
2,
2,
2,
3,
3,
2,
2,
2,
2,
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2,
2,
2,
2,
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2,
2,
2,
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] | [
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2,
3
] | {
"unimol": {
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4,
4,
4,
4,
4,
6,
6,
4,
4,
4,
4,
4,
6,
4,
... |
10001497 | pretrain | 3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one | CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)OCC(C2=O)C3=C(C=C(C=C3)O)O)C | [
0,
0,
1,
1,
2,
2,
2,
2,
2,
2,
2,
3,
3,
4,
4,
4,
2,
2,
2,
2,
2,
5,
5,
5,
5,
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] | [
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3,
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3,
3,
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4,
4
] | {
"unimol": {
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6,
4,
4,
4,
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4,
4,
4,
4,
4,
4,
6,
6,
4,
... |
10001590 | pretrain | 12-(2-hydroperoxy-3-methylbut-3-enyl)-5,8-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one | CC(=C)C(CC1=C2C(=C(C3=C1OC4=C(C3=O)C=C(C=C4)O)O)C=CC(O2)(C)C)OO | [
0,
0,
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1,
1,
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1,
1,
1,
1,
1,
1,
1,
1,
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1,
1,
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1,
1,
1,
1,
1,
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] | [
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2,
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2,
2,
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3,
3,
3
] | {
"unimol": {
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6,
4,
4,
4,
4,
6,
6,
4,
4,
4,
6,
4,
4,
6,
6,
... |
10001595 | pretrain | 5-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-propan-2-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohepta-2,4,6-trien-1-one | CC(C)C1=CC(=O)C(=CC=C1/C=C/C(C)(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | [
0,
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0,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
3,
4,
4,
4,
4,
4,
4,
5,
5,
4,
4,
4
] | [
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1,
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2,
2,
2,
2,
2,
2,
2,
2,
3,
3,
4,
4
] | {
"unimol": {
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4,
6,
6,
4,
4,
4,
4,
4,
6,
4,
6,
6,
6,
6,
2
],... |
100016 | pretrain | 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one | C1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | [
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
2,
2,
1,
1
] | [
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] | {
"unimol": {
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6,
6,
2
],
"src_edge_type": [
[
32,
35,
35,
36,
35,
37,
36,
... |
10001602 | pretrain | [(3R,4aR,5S,6S,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate | CC(=O)O[C@@H]1[C@@H]([C@@]2([C@](C(=O)C[C@](O2)(C)C=C)([C@@]3(C1C(CC[C@@H]3O)(C)C)C)O)C)O | [
0,
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0,
1,
2,
2,
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2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2
] | [
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1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
4
] | {
"unimol": {
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4,
4,
4,
4,
4,
4,
4,
6,
4,
4,
4,
6,
4,
6,
2
],... |
10001604 | pretrain | (2R)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one | CC(=CCC1=CC(=C(C=C1O)O)C(=O)[C@@H](CC2=CC(=C(C=C2)O)CC=C(C)C)O)C | [
0,
0,
1,
1,
2,
2,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
5,
5,
6,
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0
] | [
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1,
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2,
2,
2,
2,
2,
2,
3
] | {
"unimol": {
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4,
4,
4,
4,
4,
4,
6,
4,
4,
4,
4,
4,
6,
4,
... |
10001648 | pretrain | (1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione | CC(=C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)C | [
0,
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1,
1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
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2,
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0
] | [
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1,
1,
1,
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2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
3,
3
] | {
"unimol": {
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6,
6,
6,
4,
4,
5,
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4,
4,
4,
6,
4,
4,
... |
100017 | pretrain | methyl 2-[6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate | CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C=CC5=O)C)C)CC(=O)OC)C | [
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... |
10001751 | pretrain | (1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-6-amine | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)N(C)C)C)C)N(C)C | [
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100018 | pretrain | 2-[2-[[17-[2-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C | [
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10001844 | pretrain | 6-hydroxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide | CC(=C)CC(C(=O)C1(CO1)CO)NC(=O)[C@H](CO)NC(=O)CCCCC(C)(C)O | [
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10001991 | pretrain | (2S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid | C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C | [
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... |
100020 | pretrain | 2,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol | CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC | [
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... |
10002084 | pretrain | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate | C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O | [
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... |
100021 | pretrain | 8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,6,15-trione | CC12CC(OC(=O)C1CC(=O)C3C2CC4CC3C(=O)O4)C5=COC=C5 | [
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... |
10002166 | pretrain | (3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline | C[C@H]1CC2=C(C(=CC(=C2C(=N1)C)OC)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C | [
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... |
10002202 | pretrain | (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid | C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)C(=O)[C@]4([C@H](C[C@@H](C[C@H]4O2)C(=O)O)O)O | [
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... |
10002209 | pretrain | [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] (E)-2-methylbut-2-enoate | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]2(CC[C@@](O2)(/C=C/3\C1=C(C(=O)O3)COC(=O)C)C)O)C | [
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100023 | pretrain | (9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate | CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C | [
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10002322 | pretrain | methyl (1S,5R)-1,5-dihydroxy-5-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate | COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)[C@]3(C(=O)C=C([C@@]3(C(=O)OC)O)OC)O)O | [
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... |
10002343 | pretrain | (2R,3R)-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butane-1,4-diol | COC1=CC(=CC(=C1O)OC)C[C@@H](CO)[C@@H](CC2=CC(=C(C(=C2)OC)O)OC)CO | [
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... |
10002345 | pretrain | 2-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C=C3O)O)C(C)(C)C=C)C | [
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... |
10002448 | pretrain | [1-acetyloxy-4,7,8-trihydroxy-3-(4-hydroxyphenyl)dibenzofuran-2-yl] acetate | CC(=O)OC1=C(C2=C(C(=C1C3=CC=C(C=C3)O)O)OC4=CC(=C(C=C42)O)O)OC(=O)C | [
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... |
10002487 | pretrain | (2S)-2-[(3R,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid | C[C@@H]([C@H]1CC[C@](OO1)(C)CC/C=C(\C)/CCC(=O)C(C)(C)CCCC(=O)C)C(=O)O | [
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... |
10002525 | pretrain | (2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid | C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O | [
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... |
100026 | pretrain | 18-(furan-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione | CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C3=CC(=O)OC5C6=COC=C6)C)C)C | [
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... |
100027 | pretrain | 19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,17-dione | CC1(C2CC(C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)O)C | [
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4,
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... |
10002736 | pretrain | (4aS,6Z,7aR,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one | C1CC1CN2CC[C@]34[C@@H]5C(=O)/C(=C\C6=CC=CC=C6)/C[C@]3(C2CC7=C4C(=C(C=C7)O)O5)O | [
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... |
10002902 | pretrain | (2R,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC=C(C=C2)O)(C(=O)O)O)O | [
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... |
10003020 | pretrain | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3-methoxyphenoxy)oxane-3,4,5-triol | COC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O | [
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... |
10003029 | pretrain | 1-[6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone | CC(=O)C1=C(C=CC(=C1CCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O | [
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... |
10003044 | pretrain | 5-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one | C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O)O | [
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] | {
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... |
10003218 | pretrain | (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC | [
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6,
4,
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... |
10003399 | pretrain | (3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,7,8,9,10,12,12a,13,14-dodecahydropicen-3-ol | C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)C=C[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)(C)CO | [
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4,
... |
100034 | pretrain | 10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde | CC1(CC2C=C(C34CC3(C2C1)C(=O)OC4O)C=O)C | [
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],
"src_edge_type": [
[
32,
35,
35,
35,
35... |
10003501 | pretrain | N-[(1R,2R,4aS,5R,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]formamide | C[C@]1(CC[C@@H]([C@@H]2[C@@H]1CC[C@@]([C@@H]2NC=O)(C)O)[C@]3(CC[C@@H](C(O3)(C)C)Cl)C)N=C=S | [
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2
] | {
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4,
4,
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6,
4,
4,
9,
4,
5,
4,
7,
2
],... |
10003508 | pretrain | (2S,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-3-[[3-hydroxy-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]oxane-2-carboxamide | CNCC(=O)NC(CO)C(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)N)N2C=CC(=NC2=O)N)O)O | [
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4,
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5,
5,
5,
6,
6,
7
] | {
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10003515 | pretrain | (1R,2'S,3'aS,12R,14S)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione | C[C@H]1C(=O)N2[C@H](N1)[C@]3(C[C@@H]4C(=O)N[C@](O3)(C5=NC6=CC=CC=C6C(=O)N45)C)C7=CC=CC=C72 | [
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10003569 | pretrain | 1-[3-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone | CC1=C(C(=C(C(=C1OC)CC2=C(C(=C3C(=C2O)CCC(O3)(C)C)C(=O)C)O)O)C(=O)C)O | [
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10003571 | pretrain | [(9S,10R,11S)-19-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate | C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@H]([C@@H]1C)OC(=O)C)OCO4)O)OC)OC)OC | [
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100036 | pretrain | 2-(10,12-dihydroxy-3,6,11-trioxo-1,4-dihydronaphtho[2,3-g]isochromen-1-yl)acetamide | C1C2=CC3=C(C(=C2C(OC1=O)CC(=O)N)O)C(=O)C4=C(C3=O)C=CC=C4O | [
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10003782 | pretrain | (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one | CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O | [
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10003849 | pretrain | (2E,4E,6R)-N-[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]-2,6,10-trimethylundeca-2,4,9-trienamide | C[C@H](CCC=C(C)C)/C=C/C=C(\C)/C(=O)NC(=NCCCCN=C(N)N)N | [
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"src_edge_typ... |
10004010 | pretrain | 2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol | CC(=CCC1=C(C(=C(C(=C1OC)C2=CNC3=CC=CC=C32)O)OC)C4=CNC5=CC=CC=C54)C | [
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10004121 | pretrain | (6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid | C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C | [
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10004345 | pretrain | (3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O | [
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1000436 | pretrain | 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea | C1=CC=C(C(=C1)C(=O)NNC(=S)NC2=CC=C(C=C2)F)OC(F)F | [
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32... |
10004518 | pretrain | [3,5-dihydroxy-2-(3-hydroxy-4-sulfooxyphenyl)-4-oxochromen-7-yl] hydrogen sulfate | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)O)O)OS(=O)(=O)O | [
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10004648 | pretrain | 6,8-dihydroxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione | CC(=CCC12C(=O)C3CC(C14C(=C3)C(=O)C5=C(O4)C(=C(C=C5O)O)C(C)(C)C=C)C(O2)(C)C)C | [
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10004669 | pretrain | N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C(=O)C5=CC=CC=C5)C)C)N(C)C | [
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10004724 | pretrain | (2S,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidine-2-carboxylic acid | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@H](N[C@@H]2CO)C(=O)O)CO)OS(=O)(=O)O)O | [
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10004842 | pretrain | (6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid | C[C@H]1[C@@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C | [
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3,
4,
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"unimol": {
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... |
10004845 | pretrain | (2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione | CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=C[C@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)OC1=O)C | [
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4,
4,
4,
4,
4,
6,
4,
4,
4,
4,
6,
4,
4,
... |
1000490 | pretrain | 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea | CC1=CC(=CC=C1)NC(=S)NNC(=O)C2=CC=CC=C2OC(F)F | [
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[
32,... |
10004946 | pretrain | 2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid | CC(C)C(=C)CCC([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O | [
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4,
4,
4,
4,
6,
4,
4,
... |
10005 | pretrain | 2-cyanoguanidine | C(#N)N=C(N)N | [
0,
0,
0,
0,
0,
0
] | [
0,
0,
0,
0,
1,
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32,
35,
36,
36,
35,
36,
36,
33
],
[
125,
128,
129,
129,
128... |
10005036 | pretrain | docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate | CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)O | [
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4,
4,
4,
... |
10005113 | pretrain | [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate | CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=C(C4=CC=CC=C4C(=C3)OC)OC | [
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4,
... |
10005132 | pretrain | (2R,5R,10S,13R,14R,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-2-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one | C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4(C)C)O)C)C)C | [
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] | {
"unimol": {
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4,
4,
4,
4,
6,
4,
4,
4,
... |
10005137 | pretrain | (Z)-5-[(7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl]oxy-3-methyl-5-oxopent-3-enoic acid | CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@@](C(=O)C2=CO1)(C)OC(=O)/C=C(/C)\CC(=O)O)Cl | [
0,
0,
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1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
2,
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4,
4,
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4,
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] | {
"unimol": {
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6,
4,
4,
4,
4,
4,
... |
10005461 | pretrain | (4R,4aS,5S,12bR)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one | CC1=C[C@@H]2[C@H]([C@@H](C1)C3=C(C=C(C=C3)O)OC)[C@H](OC4=C2C=C5C=CC(=O)OC5=C4)C6=CC=C(C=C6)O | [
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4,
4,
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4,
4,
4,
4,
6,
6,
4,
4,
4,
... |
10005544 | pretrain | [2-acetyloxy-4-(5,7-diacetyloxy-3-methoxy-4-oxochromen-2-yl)phenyl] acetate | CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC)OC(=O)C | [
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8,
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10,
10
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1,
2,
2,
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3,
3,
3,
3,
3,
4
] | {
"unimol": {
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4,
4,
4,
4,
6,
4,
6,
4,
6,
4,
6,
4,
6,
... |
10005549 | pretrain | (8bR,14aR)-11-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-8b,14a-dihydrophenanthro[10,9-b][1,4]benzodioxine-2,4,6,7-tetrol | C1=CC2=C(C=C1/C=C/C3=CC(=CC(=C3)O)O)O[C@H]4[C@H](O2)C5=C(C6=CC(=C(C=C46)O)O)C(=CC(=C5)O)O | [
0,
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2,
2,
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2,
2,
2,
3,
3,
3,
3,
3,
3
] | {
"unimol": {
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4,
4,
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4,
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4,
4,
4,
4,
4,
6,
6,
... |
10005570 | pretrain | (2R,3R,4S,5S,6R)-2-[(E)-5-[(1S,4aR,5S,7R,8aR)-7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | C/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CC[C@H]2C(=C)CC[C@@H]3[C@@]2(C[C@H](C[C@]3(C)CO)O)C | [
0,
0,
1,
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2,
3,
3,
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4,
3,
3,
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4,
4,
4,
4,
4,
... |
10005581 | pretrain | (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid | CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)O)C(=O)O | [
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0,
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2
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4,
4,
4,
4,
4,
4,
6,
4,
4,
... |
100058 | pretrain | methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate | COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O | [
0,
0,
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4,
6,
6,
6,
6,
2
],
"src... |
10005853 | pretrain | (1R,6R,10R,12R,19R,20S,21R)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.02,18.03,15.05,13.06,10]tricosa-2,5(13),15,17-tetraene-4,8,14-trione | C[C@@H]1C2=C([C@@H]3[C@H](O1)CC(=O)O3)C(=O)C4=C5[C@H]6C[C@H]([C@@H]([C@@](C5=CC(=C4C2=O)O)(O6)C)O)N(C)C | [
0,
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10005951 | pretrain | (9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one | CCC(C(C)C1C(O1)CC(C)/C=C/C=C(\C)/C2C(/C=C/C(C(CCC(CC(=O)O2)O)(C)O)O)C)O | [
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10006 | pretrain | imidazolidine-2,4-dione | C1C(=O)NC(=O)N1 | [
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10006085 | pretrain | [(11R,12S,13R,14R)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate | C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)O)C)C | [
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10006270 | pretrain | [(2R,3Z,5S,8R,9S,10S,13S,14S,17S)-2-chloro-10,13-dimethyl-3-(4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H](/C(=N\OC5=CC=C(C=C5)[N+](=O)[O-])/C4)Cl)C)C | [
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10006318 | pretrain | 2,5-dihydroxy-3-[6-[(1E)-3-methylbuta-1,3-dienyl]-1H-indol-3-yl]-6-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione | CC(=CCC1=CC2=C(C=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=C4C=CC(=C5)/C=C/C(=C)C)O)C | [
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10006384 | pretrain | [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O | [
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EDT-Former Encoder Pretraining Data
Pretraining corpus for the EDT-Former Stage 1 encoder, as described in the ICLR 2026 paper:
Entropy-Guided Dynamic Tokens for Graph-LLM Alignment in Molecular Understanding Zihao Jing, Qiuhao Zeng, Ruiyi Fang, Yan Sun, Boyu Wang, Pingzhao Hu ICLR 2026 · Paper · Code
Dataset Description
This dataset is used to train the Stage 1 EDT-Former encoder, which learns to align molecular graph representations with text. It is derived from PubChem molecules annotated with BRICS fragment IDs and entropy-guided graph IDs.
Data Format
Each split is stored as a JSONL file where each line is a JSON object representing one molecule-text pair, including graph features, SMILES, and associated text descriptions.
| Split | File | Size |
|---|---|---|
| Train | train.jsonl |
~12 GB |
| Validation | val.jsonl |
~37 MB |
| Test | test.jsonl |
~78 MB |
Usage
from datasets import load_dataset
dataset = load_dataset("zihaojing/EDT-Former-pretrain-data")
Or point to it in the EDT-Former config:
# configs/stage1_dqw2d/data_config_preprocessed.yaml
use_preprocessed: true
preprocessed_data: zihaojing/EDT-Former-pretrain-data
Related Resources
| Resource | Link |
|---|---|
| SFT Data | zihaojing/EDT-Former-sft-data |
| Encoder (Stage 1) | zihaojing/EDT-Former-encoder |
| Full Model (Stage 2) | zihaojing/EDT-Former-model |
| Code | selmiss/DQ-Former |
Citation
@inproceedings{jing2026edtformer,
title={Entropy-Guided Dynamic Tokens for Graph-LLM Alignment in Molecular Understanding},
author={Jing, Zihao and Zeng, Qiuhao and Fang, Ruiyi and Sun, Yan and Wang, Boyu and Hu, Pingzhao},
booktitle={International Conference on Learning Representations (ICLR)},
year={2026}
}
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