Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ncc(C(=O)NCCO)c2scc(COc3cccc(OCc4ccc(Cl)cc4)c3)c12
InChiKey
FKQDFLISNIMHNF-UHFFFAOYSA-N
Route Content Hash
ed15ccc9d24ef4dc21dc9ae0d326213e902b317380a9f6b1c3b214aab9d3d250
Route Signature
eed90517a1e6194b7a6d897eb33e137c33196ba14fd5fc92d2ba569b63fdac44
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": "cmisc086802dq5iddsuvwoi3d",
"signature": "eed90517a1e6194b7a6d897eb33e137c33196ba14fd5fc92d2ba569b63fdac44",
"contentHash": "ed15ccc9d24ef4dc21dc9ae0d326213e902b317380a9f6b1c3b214aab9d3d250",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc086702dp5iddcb7jyjls",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01558",
"moleculeId": "swvi5vbdxx1y7gob4ct394a6",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "swvi5vbdxx1y7gob4ct394a6",
"inchikey": "FKQDFLISNIMHNF-UHFFFAOYSA-N",
"smiles": "Nc1ncc(C(=O)NCCO)c2scc(COc3cccc(OCc4ccc(Cl)cc4)c3)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc086902dr5iddbi3oghu0",
"routeId": "cmisc086802dq5iddsuvwoi3d",
"moleculeId": "swvi5vbdxx1y7gob4ct394a6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070060607A1;0253;440831\",\"rsmi\":\"CCO[C:6]([c:5]1[cH:4][n:3][c:2]([NH2:1])[c:13]2[c:12]1[s:33][cH:32][c:14]2[CH2:15][O:16][c:17]1[cH:18][c:19]([O:20][CH2:21][c:22]2[cH:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]2)[cH:29][cH:30][cH:31]1)=[O:7].[NH2:8][CH2:9][CH2:10][OH:11]>CS(C)=O>[NH2:1][c:2]1[n:3][cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][CH2:10][OH:11])[c:12]2[c:13]1[c:14]([CH2:15][O:16][c:17]1[cH:18][c:19]([O:20][CH2:21][c:22]3[cH:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]3)[cH:29][cH:30][cH:31]1)[cH:32][s:33]2\"}",
"molecule": {
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"inchikey": "FKQDFLISNIMHNF-UHFFFAOYSA-N",
"smiles": "Nc1ncc(C(=O)NCCO)c2scc(COc3cccc(OCc4ccc(Cl)cc4)c3)c12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070060607A1;0250;440830\",\"rsmi\":\"Cl[c:9]1[n:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:12]2[c:11]1[c:15]([CH2:16][O:17][c:18]1[cH:19][c:20]([O:21][CH2:22][c:23]3[cH:24][cH:25][c:26]([Cl:27])[cH:28][cH:29]3)[cH:30][cH:31][cH:32]1)[cH:14][s:13]2.[NH3:10]>C1COCCO1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([NH2:10])[c:11]2[c:12]1[s:13][cH:14][c:15]2[CH2:16][O:17][c:18]1[cH:19][c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][c:26]([Cl:27])[cH:28][cH:29]2)[cH:30][cH:31][cH:32]1\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cnc(N)c2c(COc3cccc(OCc4ccc(Cl)cc4)c3)csc12"
},
"children": [
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"metadata": "{\"ID\":\"US20070060607A1;0248;440829\",\"rsmi\":\"Br[CH2:16][c:15]1[c:11]2[c:9]([Cl:10])[n:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:12]2[s:13][cH:14]1.[OH:17][c:18]1[cH:19][c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][c:26]([Cl:27])[cH:28][cH:29]2)[cH:30][cH:31][cH:32]1>C1COCCOCCOCCOCCOCCO1.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]2[c:12]1[s:13][cH:14][c:15]2[CH2:16][O:17][c:18]1[cH:19][c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][c:26]([Cl:27])[cH:28][cH:29]2)[cH:30][cH:31][cH:32]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20070060607A1;0209;440821\",\"rsmi\":\"O=C1CCC(=O)N1[Br:17].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]2[c:12]1[s:13][cH:14][c:15]2[CH3:16]>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]2[c:12]1[s:13][cH:14][c:15]2[CH2:16][Br:17]\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cnc(Cl)c2c(CBr)csc12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070060607A1;0206;440820\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:10].O=[c:9]1[nH:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:12]2[c:11]1[c:15]([CH3:16])[cH:14][s:13]2>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]2[c:12]1[s:13][cH:14][c:15]2[CH3:16]\"}",
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{
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{
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"smiles": "O=P(Cl)(Cl)Cl"
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{
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"smiles": "O=C1CCC(=O)N1Br"
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{
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"metadata": "{\"ID\":\"US20070060607A1;0246;440828\",\"rsmi\":\"Br[CH2:6][c:7]1[cH:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]1.[OH:1][c:2]1[cH:3][c:4]([OH:5])[cH:14][cH:15][cH:16]1>CC#N.O=C(O)O.[K+].[K+]>[OH:1][c:2]1[cH:3][c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]2)[cH:14][cH:15][cH:16]1\"}",
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{
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{
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}
}