Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc2c(Cl)ncc(C(=O)N3CCC3)c12
InChiKey
VFCHUBPCMRIQIM-UHFFFAOYSA-N
Route Content Hash
456f1bb71e6bf129ad9985945de257cb36b8860d4303983b988e48091dd93559
Route Signature
7af4984c769ca68aec93fb4cd1fb11d9623907749b85160ebc379b865e6c879c
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc046j00nm3odd5eqs0jy8",
"signature": "7af4984c769ca68aec93fb4cd1fb11d9623907749b85160ebc379b865e6c879c",
"contentHash": "456f1bb71e6bf129ad9985945de257cb36b8860d4303983b988e48091dd93559",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc046j00nl3oddx2ypohuy",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00016",
"moleculeId": "q4hqsw8b8by7j4wdcvk7n6rw",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q4hqsw8b8by7j4wdcvk7n6rw",
"inchikey": "VFCHUBPCMRIQIM-UHFFFAOYSA-N",
"smiles": "Cc1cccc2c(Cl)ncc(C(=O)N3CCC3)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc046k00nn3odd68doxmf8",
"routeId": "cmisc046j00nm3odd5eqs0jy8",
"moleculeId": "q4hqsw8b8by7j4wdcvk7n6rw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09006442B2;0235;1606109\",\"rsmi\":\"O[C:5]([c:4]1[c:3]2[c:2]([CH3:1])[cH:18][cH:17][cH:16][c:15]2[c:13]([Cl:14])[n:12][cH:11]1)=[O:6].[NH:7]1[CH2:8][CH2:9][CH2:10]1>>[CH3:1][c:2]1[c:3]2[c:4]([C:5](=[O:6])[N:7]3[CH2:8][CH2:9][CH2:10]3)[cH:11][n:12][c:13]([Cl:14])[c:15]2[cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "q4hqsw8b8by7j4wdcvk7n6rw",
"inchikey": "VFCHUBPCMRIQIM-UHFFFAOYSA-N",
"smiles": "Cc1cccc2c(Cl)ncc(C(=O)N3CCC3)c12"
},
"children": [
{
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"molecule": {
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"smiles": "C1CNC1"
},
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},
{
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"template": null,
"metadata": "{\"ID\":\"US09006442B2;0205;1606096\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:11].O[c:10]1[n:9][cH:8][c:4]([C:5](=[O:6])[OH:7])[c:3]2[c:2]([CH3:1])[cH:15][cH:14][cH:13][c:12]21>>[CH3:1][c:2]1[c:3]2[c:4]([C:5](=[O:6])[OH:7])[cH:8][n:9][c:10]([Cl:11])[c:12]2[cH:13][cH:14][cH:15]1\"}",
"molecule": {
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"smiles": "Cc1cccc2c(Cl)ncc(C(=O)O)c12"
},
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{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09006442B2;0204;1606095\",\"rsmi\":\"C[O:11][c:10]1[n:9][cH:8][c:4]([C:5](=[O:6])[OH:7])[c:3]2[c:2]([CH3:1])[cH:15][cH:14][cH:13][c:12]21>Br.O>[CH3:1][c:2]1[c:3]2[c:4]([C:5](=[O:6])[OH:7])[cH:8][n:9][c:10]([OH:11])[c:12]2[cH:13][cH:14][cH:15]1\"}",
"molecule": {
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"inchikey": "ANUWVBYKFIVUFE-UHFFFAOYSA-N",
"smiles": "Cc1cccc2c(O)ncc(C(=O)O)c12"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US09006442B2;0203;1606094\",\"rsmi\":\"[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([CH:7]=[O:8])[c:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][c:16]12.[OH2:9]>CC#N.[Na+].[O-][Cl+]O>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([C:7](=[O:8])[OH:9])[c:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][c:16]12\"}",
"molecule": {
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"smiles": "COc1ncc(C(=O)O)c2c(C)cccc12"
},
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{
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"metadata": "{\"ID\":\"US09006442B2;0202;1606093\",\"rsmi\":\"Br[c:6]1[cH:5][n:4][c:3]([O:2][CH3:1])[c:15]2[c:9]1[c:10]([CH3:11])[cH:12][cH:13][cH:14]2.CN(C)[CH:7]=[O:8]>C1CCOC1.[Li]CCCC>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([CH:7]=[O:8])[c:9]2[c:10]([CH3:11])[cH:12][cH:13][cH:14][c:15]12\"}",
"molecule": {
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"inchikey": "ZDFYJGDMHUXLRC-UHFFFAOYSA-N",
"smiles": "COc1ncc(C=O)c2c(C)cccc12"
},
"children": [
{
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"moleculeId": "hw2999rtnway9imoo75xramw",
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"molecule": {
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"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
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},
{
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"metadata": "{\"ID\":\"US09006442B2;0201;1606092\",\"rsmi\":\"Cl[c:3]1[n:4][cH:5][c:6]([Br:7])[c:8]2[c:9]([CH3:10])[cH:11][cH:12][cH:13][c:14]12.[CH3:1][OH:2]>CO.[Na+]>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([Br:7])[c:8]2[c:9]([CH3:10])[cH:11][cH:12][cH:13][c:14]12\"}",
"molecule": {
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"inchikey": "XZVXRCUVHKRLOQ-UHFFFAOYSA-N",
"smiles": "COc1ncc(Br)c2c(C)cccc12"
},
"children": [
{
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"molecule": {
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"smiles": "CO"
},
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},
{
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"metadata": "{\"ID\":\"US09006442B2;0200;1606091\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:9].O=[c:8]1[nH:7][cH:6][c:4]([Br:5])[c:3]2[c:2]([CH3:1])[cH:13][cH:12][cH:11][c:10]21>>[CH3:1][c:2]1[c:3]2[c:4]([Br:5])[cH:6][n:7][c:8]([Cl:9])[c:10]2[cH:11][cH:12][cH:13]1\"}",
"molecule": {
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"smiles": "Cc1cccc2c(Cl)ncc(Br)c12"
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{
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"metadata": "{\"ID\":\"US09006442B2;0199;1606090\",\"rsmi\":\"Br[Br:5].[CH3:1][c:2]1[c:3]2[cH:4][cH:6][nH:7][c:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13]1>CCOCC.ClCCl>[CH3:1][c:2]1[c:3]2[c:4]([Br:5])[cH:6][nH:7][c:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13]1\"}",
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{
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{
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{
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{
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}
}