Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N2C(=O)c3ccccc3C2=O)nc1
InChiKey
GIHWREOVDNTGSD-WYMLVPIESA-N
Route Content Hash
410b27e2e0909a9ae2fc9c5e2f27dc0c18c9b43a03ff54d4b99caf828e575f05
Route Signature
2ca66d6a319befa4c913d23c75ac8f2010490124d75a41042381819fa15526a7
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08cz034p5iddodmmbn4l",
"signature": "2ca66d6a319befa4c913d23c75ac8f2010490124d75a41042381819fa15526a7",
"contentHash": "410b27e2e0909a9ae2fc9c5e2f27dc0c18c9b43a03ff54d4b99caf828e575f05",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08cz034o5iddza9hfdqz",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00598",
"moleculeId": "be1obnqc12rrx8g7rvha1akt",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "be1obnqc12rrx8g7rvha1akt",
"inchikey": "GIHWREOVDNTGSD-WYMLVPIESA-N",
"smiles": "CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N2C(=O)c3ccccc3C2=O)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08d0034q5idd1dwd06cu",
"routeId": "cmisc08cz034p5iddodmmbn4l",
"moleculeId": "be1obnqc12rrx8g7rvha1akt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090275572A1;0288;786138\",\"rsmi\":\"O1[C:23](=[O:24])[c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]2[C:31]1=[O:32].[CH3:1][N:2]([CH2:3][c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[n:12]1[CH3:13])[C:14](=[O:15])/[CH:16]=[CH:17]/[c:18]1[cH:19][cH:20][c:21]([NH2:22])[n:33][cH:34]1>C1CCOC1.O=C(O)O.[Na+]>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[n:12]1[CH3:13])[C:14](=[O:15])/[CH:16]=[CH:17]/[c:18]1[cH:19][cH:20][c:21]([N:22]2[C:23](=[O:24])[c:25]3[cH:26][cH:27][cH:28][cH:29][c:30]3[C:31]2=[O:32])[n:33][cH:34]1\"}",
"molecule": {
"id": "be1obnqc12rrx8g7rvha1akt",
"inchikey": "GIHWREOVDNTGSD-WYMLVPIESA-N",
"smiles": "CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N2C(=O)c3ccccc3C2=O)nc1"
},
"children": [
{
"id": "cmisc08d0034r5idds64aclrp",
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"moleculeId": "qngaihdpidazfe30ej0lstv6",
"parentId": "cmisc08d0034q5idd1dwd06cu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090275572A1;0241;786120\",\"rsmi\":\"O[C:14](=[O:15])/[CH:16]=[CH:17]/[c:18]1[cH:19][cH:20][c:21]([NH2:22])[n:23][cH:24]1.[CH3:1][NH:2][CH2:3][c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[n:12]1[CH3:13]>CCN(CC)CC.CN(C)C=O.ClCCCl.O.On1nnc2ccccc21>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[n:12]1[CH3:13])[C:14](=[O:15])/[CH:16]=[CH:17]/[c:18]1[cH:19][cH:20][c:21]([NH2:22])[n:23][cH:24]1\"}",
"molecule": {
"id": "qngaihdpidazfe30ej0lstv6",
"inchikey": "AKFPMLBVLWZSQX-CSKARUKUSA-N",
"smiles": "CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)nc1"
},
"children": [
{
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"parentId": "cmisc08d0034r5idds64aclrp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090275572A1;0092;786043\",\"rsmi\":\"O=[C:3]([NH:2][CH3:1])[c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[n:12]1[CH3:13]>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][NH:2][CH2:3][c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[n:12]1[CH3:13]\"}",
"molecule": {
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"inchikey": "BMINWSYCLTUQSH-UHFFFAOYSA-N",
"smiles": "CNCc1cc2ccccc2n1C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090275572A1;0091;786042\",\"rsmi\":\"CCO[C:3](=[O:4])[c:5]1[cH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[n:13]1[CH3:14].[CH3:1][NH2:2]>CO>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[n:13]1[CH3:14]\"}",
"molecule": {
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"inchikey": "MIEPSGVCFRDTDU-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1cc2ccccc2n1C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090275572A1;0090;786041\",\"rsmi\":\"I[CH3:15].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[nH:14]1>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[n:14]1[CH3:15]\"}",
"molecule": {
"id": "qz7i1m88xq6f8k48clrtlq1f",
"inchikey": "FRLLPWADCHCBBY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2ccccc2n1C"
},
"children": [
{
"id": "cmisc08d1034z5iddqvlqth42",
"routeId": "cmisc08cz034p5iddodmmbn4l",
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"molecule": {
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"smiles": "CCOC(=O)c1cc2ccccc2[nH]1"
},
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{
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"molecule": {
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"smiles": "CI"
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{
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"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
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]
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]
},
{
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"moleculeId": "qvieat0vya1rotbtssguqy8f",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20090275572A1;0094;786045\",\"rsmi\":\"c1ccc(C[O:10][C:8](/[CH:7]=[CH:6]/[c:5]2[cH:4][cH:3][c:2]([NH2:1])[n:12][cH:11]2)=[O:9])cc1>CO.[Na+].O>[NH2:1][c:2]1[cH:3][cH:4][c:5](/[CH:6]=[CH:7]/[C:8](=[O:9])[OH:10])[cH:11][n:12]1\"}",
"molecule": {
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"smiles": "Nc1ccc(/C=C/C(=O)O)cn1"
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{
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"molecule": {
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"smiles": "Nc1ccc(/C=C/C(=O)OCc2ccccc2)cn1"
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},
{
"id": "cmisc08d0034s5idds2gh6rzq",
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"smiles": "O=C1OC(=O)c2ccccc21"
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}
}