Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Nc1cc2oc(C(N)=O)cc(=O)c2cc1Oc1ccccc1
InChiKey
VWYSYHMPMVQYHY-UHFFFAOYSA-N
Route Content Hash
e759fd571e7ee17e5cb13d81f4f4c9db46d90f4f7c814bf03a6de5edcfbf7572
Route Signature
985a0c2acdc4a11f09cedecfb8d0994271a00a661b8916aaac9a30fb3def0b4d
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0awr03vb7qddw2s6bmmw",
"signature": "985a0c2acdc4a11f09cedecfb8d0994271a00a661b8916aaac9a30fb3def0b4d",
"contentHash": "e759fd571e7ee17e5cb13d81f4f4c9db46d90f4f7c814bf03a6de5edcfbf7572",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0awr03va7qddzwjbz3oa",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00258",
"moleculeId": "mkc5wbpeng1t88kpnz7t1kzw",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mkc5wbpeng1t88kpnz7t1kzw",
"inchikey": "VWYSYHMPMVQYHY-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc2oc(C(N)=O)cc(=O)c2cc1Oc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aws03vc7qdd0hph74qy",
"routeId": "cmisc0awr03vb7qddw2s6bmmw",
"moleculeId": "mkc5wbpeng1t88kpnz7t1kzw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04954518;;217881\",\"rsmi\":\"Cl[C:23]([c:22]1[cH:21][c:19](=[O:20])[c:9]2[c:8]([cH:7][c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[c:11]([O:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:10]2)[o:26]1)=[O:25].[NH3:24]>>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]2[c:9]([cH:10][c:11]1[O:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[c:19](=[O:20])[cH:21][c:22]([C:23]([NH2:24])=[O:25])[o:26]2\"}",
"molecule": {
"id": "mkc5wbpeng1t88kpnz7t1kzw",
"inchikey": "VWYSYHMPMVQYHY-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc2oc(C(N)=O)cc(=O)c2cc1Oc1ccccc1"
},
"children": [
{
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"moleculeId": "hfr1crm6nxo0lpcqxl4q35gl",
"parentId": "cmisc0aws03vc7qdd0hph74qy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04954518;;217880\",\"rsmi\":\"O=S(Cl)[Cl:25].O[C:23]([c:22]1[cH:21][c:19](=[O:20])[c:9]2[c:8]([cH:7][c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[c:11]([O:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:10]2)[o:26]1)=[O:24]>CN(C)C=O.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]2[c:9]([cH:10][c:11]1[O:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[c:19](=[O:20])[cH:21][c:22]([C:23](=[O:24])[Cl:25])[o:26]2\"}",
"molecule": {
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"inchikey": "QCARJEVPLQCINK-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc2oc(C(=O)Cl)cc(=O)c2cc1Oc1ccccc1"
},
"children": [
{
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"moleculeId": "q4xd8djwygrgts9pxjdhiiit",
"parentId": "cmisc0aws03vd7qddyhjrrvwn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04954518;;217879\",\"rsmi\":\"CC[O:25][C:23]([c:22]1[cH:21][c:19](=[O:20])[c:9]2[c:8]([cH:7][c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[c:11]([O:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:10]2)[o:26]1)=[O:24]>CC(=O)O.Cl.O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]2[c:9]([cH:10][c:11]1[O:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[c:19](=[O:20])[cH:21][c:22]([C:23](=[O:24])[OH:25])[o:26]2\"}",
"molecule": {
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"inchikey": "ATLYAWSMNBCABI-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc2oc(C(=O)O)cc(=O)c2cc1Oc1ccccc1"
},
"children": [
{
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"parentId": "cmisc0aws03vf7qddi1dzb0jz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04954518;;217841\",\"rsmi\":\"CCO[C:6](=O)[C:4]([O:3][CH2:2][CH3:1])=[O:5].[CH3:7][C:8](=[O:9])[c:10]1[c:11]([OH:28])[cH:12][c:13]([NH:14][S:15]([CH3:16])(=[O:17])=[O:18])[c:19]([O:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27]1>CCO.Cl.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](=[O:9])[c:10]2[c:11]([cH:12][c:13]([NH:14][S:15]([CH3:16])(=[O:17])=[O:18])[c:19]([O:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[cH:27]2)[o:28]1\"}",
"molecule": {
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"inchikey": "LGQBVLGFOXLMKL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(=O)c2cc(Oc3ccccc3)c(NS(C)(=O)=O)cc2o1"
},
"children": [
{
"id": "cmisc0awt03vi7qdd9s9ys27o",
"routeId": "cmisc0awr03vb7qddw2s6bmmw",
"moleculeId": "wf0mw4i9plj8yfzutof2upld",
"parentId": "cmisc0awt03vh7qddvbnlib47",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04954518;;217821\",\"rsmi\":\"C[O:6][c:5]1[c:4]([C:2]([CH3:1])=[O:3])[cH:22][c:14]([O:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[c:8]([NH:9][S:10]([CH3:11])(=[O:12])=[O:13])[cH:7]1>ClCCl.[Al+3].Cl.Cl.Cl>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[cH:7][c:8]([NH:9][S:10]([CH3:11])(=[O:12])=[O:13])[c:14]([O:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22]1\"}",
"molecule": {
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"inchikey": "CMYTTYZJZGQZMC-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(Oc2ccccc2)c(NS(C)(=O)=O)cc1O"
},
"children": [
{
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"parentId": "cmisc0awt03vi7qdd9s9ys27o",
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"metadata": "{\"ID\":\"US04954518;;217820\",\"rsmi\":\"Cl[C:5]([CH3:6])=[O:7].[CH3:1][O:2][c:3]1[cH:4][cH:8][c:9]([O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17]([NH:18][S:19]([CH3:20])(=[O:21])=[O:22])[cH:23]1>ClCCl.[Al+3].Cl.Cl.Cl>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17]([NH:18][S:19]([CH3:20])(=[O:21])=[O:22])[cH:23]1\"}",
"molecule": {
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"inchikey": "YPJOAPMGRJDGJZ-UHFFFAOYSA-N",
"smiles": "COc1cc(NS(C)(=O)=O)c(Oc2ccccc2)cc1C(C)=O"
},
"children": [
{
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"molecule": {
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"smiles": "CC(=O)Cl"
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{
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"metadata": "{\"ID\":\"US04954518;;217811\",\"rsmi\":\"Cl[S:7]([CH3:8])(=[O:9])=[O:10].[CH3:1][O:2][c:3]1[cH:4][c:5]([NH2:6])[c:11]([O:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1>CCOC(C)=O.O.c1ccncc1>[CH3:1][O:2][c:3]1[cH:4][c:5]([NH:6][S:7]([CH3:8])(=[O:9])=[O:10])[c:11]([O:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
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"smiles": "COc1ccc(Oc2ccccc2)c(NS(C)(=O)=O)c1"
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{
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{
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]
},
{
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"molecule": {
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"smiles": "O=S(Cl)Cl"
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{
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"smiles": "N"
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}