Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChiKey
FSIRKUPBVXWJCA-UHFFFAOYSA-N
Route Content Hash
b3764865963b19b74381c5330ddf624711f1e8ff2bad4fd12be5b2b1825128d2
Route Signature
7d3694e1850e3f8e1aa632c0cb9ffc8c70b354c69b27c4a7e15732ae2af8bb1c
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00np03wk19ddj6489v4z",
"signature": "7d3694e1850e3f8e1aa632c0cb9ffc8c70b354c69b27c4a7e15732ae2af8bb1c",
"contentHash": "b3764865963b19b74381c5330ddf624711f1e8ff2bad4fd12be5b2b1825128d2",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dbk02opa8dd5hbcymik",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00929",
"moleculeId": "jcmylmj25m5pqp6718ipbrgn",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jcmylmj25m5pqp6718ipbrgn",
"inchikey": "FSIRKUPBVXWJCA-UHFFFAOYSA-N",
"smiles": "CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc00nq03wl19ddtfvir418",
"routeId": "cmisc00np03wk19ddj6489v4z",
"moleculeId": "jcmylmj25m5pqp6718ipbrgn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185777A1;0398;1899378\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2.[CH3:1][NH:2][OH:3]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][N:2]([OH:3])[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2\"}",
"molecule": {
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"inchikey": "FSIRKUPBVXWJCA-UHFFFAOYSA-N",
"smiles": "CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "CPQCSJYYDADLCZ-UHFFFAOYSA-N",
"smiles": "CNO"
},
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},
{
"id": "cmisc00nq03wn19dd34d79k1u",
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20160185777A1;0384;1899373\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[n:5][nH:6][c:7]2[c:8]1[CH2:9][N:10]([C:11](=[O:12])[NH:13][c:14]1[cH:15][c:16]([Cl:17])[cH:18][cH:19][cH:20]1)[CH2:21][CH2:22]2>C1CCOC1.CCOC(C)=O.Cl.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[n:5][nH:6][c:7]2[c:8]1[CH2:9][N:10]([C:11](=[O:12])[NH:13][c:14]1[cH:15][c:16]([Cl:17])[cH:18][cH:19][cH:20]1)[CH2:21][CH2:22]2\"}",
"molecule": {
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"inchikey": "YWMWCCKZTBJBJV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"children": [
{
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"routeId": "cmisc00np03wk19ddj6489v4z",
"moleculeId": "rzhchrl88uwu5gclemz5ax8l",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20160185777A1;0395;1899376\",\"rsmi\":\"[C:13](=[O:14])=[N:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][NH:12][CH2:23][CH2:24]2>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2\"}",
"molecule": {
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"inchikey": "SUUNXJMHBFNPRI-UHFFFAOYSA-N",
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},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185777A1;0379;1899372\",\"rsmi\":\"CC(C)(C)OC(=O)[N:12]1[CH2:11][c:10]2[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:7][nH:8][c:9]2[CH2:14][CH2:13]1>C1COCCO1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][NH:12][CH2:13][CH2:14]2\"}",
"molecule": {
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"inchikey": "PMOHZPNLNJKKRE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CNCC2"
},
"children": [
{
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"moleculeId": "g10s9gb8dzpxvckhizbirjxf",
"parentId": "cmisc00nq03wp19dd19h069s7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185777A1;0378;1899371\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH:10]1[C:9](=O)[CH2:21][CH2:20][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:11]1.[NH2:7][NH2:8]>CC(=O)O.CCOC(C)=O.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][CH2:21]2\"}",
"molecule": {
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"smiles": "CCOC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20160185777A1;0392;1899374\",\"rsmi\":\"CCO[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7].[CH2:8]1[CH2:9][N:10]([C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:18][CH2:19][C:20]1=[O:21]>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[CH:8]1[CH2:9][N:10]([C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:18][CH2:19][C:20]1=[O:21]\"}",
"molecule": {
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"smiles": "CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O"
},
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"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1"
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{
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{
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{
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]
}
]
}
}