Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(CC(=O)N2C[C@H]3CCC[C@H]3C2)CC1
InChiKey
TYZOOEYUTZDYPB-HDICACEKSA-N
Route Content Hash
d0c0c0cefb5a03f016cb1e7ce0bc0fbbe07a401c4d1cc00264597e49bb02fc23
Route Signature
43a287cf12f740832535544b0c2bb64c2ad661cc25361cf36ce6b99124403507
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": "cmisc08dc036a5iddy60yo2cr",
"signature": "43a287cf12f740832535544b0c2bb64c2ad661cc25361cf36ce6b99124403507",
"contentHash": "d0c0c0cefb5a03f016cb1e7ce0bc0fbbe07a401c4d1cc00264597e49bb02fc23",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08db03695iddfyvr9ra2",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00588",
"moleculeId": "jh8pi1pde65xgyxg0gxx7es4",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jh8pi1pde65xgyxg0gxx7es4",
"inchikey": "TYZOOEYUTZDYPB-HDICACEKSA-N",
"smiles": "CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(CC(=O)N2C[C@H]3CCC[C@H]3C2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08dd036b5idd8yg8u739",
"routeId": "cmisc08dc036a5iddy60yo2cr",
"moleculeId": "jh8pi1pde65xgyxg0gxx7es4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287479A1;0252;635968\",\"rsmi\":\"Cl[CH2:19][C:20](=[O:21])[N:22]1[CH2:23][C@H:24]2[CH2:25][CH2:26][CH2:27][C@H:28]2[CH2:29]1.[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][C:12](=[O:13])[N:14]2[CH:15]1[CH2:16][CH2:17][NH:18][CH2:30][CH2:31]1>CC#N.O.O=C(O)O.[K+]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][C:12](=[O:13])[N:14]2[CH:15]1[CH2:16][CH2:17][N:18]([CH2:19][C:20](=[O:21])[N:22]2[CH2:23][C@H:24]3[CH2:25][CH2:26][CH2:27][C@H:28]3[CH2:29]2)[CH2:30][CH2:31]1\"}",
"molecule": {
"id": "jh8pi1pde65xgyxg0gxx7es4",
"inchikey": "TYZOOEYUTZDYPB-HDICACEKSA-N",
"smiles": "CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(CC(=O)N2C[C@H]3CCC[C@H]3C2)CC1"
},
"children": [
{
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"moleculeId": "k6t5b1eqlzuer584pk21vefl",
"parentId": "cmisc08dd036b5idd8yg8u739",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287479A1;0232;635958\",\"rsmi\":\"O=C(OCc1ccccc1)[N:18]1[CH2:17][CH2:16][CH:15]([N:14]2[c:8]3[cH:7][cH:6][c:5]([C:3]([NH:2][CH3:1])=[O:4])[cH:10][c:9]3[CH2:11][C:12]2=[O:13])[CH2:20][CH2:19]1>C1CCOC1.CO.[Pd]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][C:12](=[O:13])[N:14]2[CH:15]1[CH2:16][CH2:17][NH:18][CH2:19][CH2:20]1\"}",
"molecule": {
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"inchikey": "KQDCSDZVVSMCEX-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCNCC1"
},
"children": [
{
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"moleculeId": "ovfohwfseusjml9423rl1b0x",
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"metadata": "{\"ID\":\"US20080287479A1;0230;635957\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][C:12](=[O:13])[N:14]2[CH:15]1[CH2:16][CH2:17][N:18]([C:19](=[O:20])[O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[CH2:29][CH2:30]1.[CH3:1][NH2:2]>C1CCOC1.CCN=C=NCCCN(C)C.Cl.ClCCl.O.On1nnc2ccccc21>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][C:12](=[O:13])[N:14]2[CH:15]1[CH2:16][CH2:17][N:18]([C:19](=[O:20])[O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
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"smiles": "CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1"
},
"children": [
{
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc08de036i5idd03emejp2",
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"parentId": "cmisc08dd036e5idditoytfdw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287479A1;0228;635956\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][C:11](=[O:12])[N:13]2[CH:14]1[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28][CH2:29]1>CO.Cl.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][C:11](=[O:12])[N:13]2[CH:14]1[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28][CH2:29]1\"}",
"molecule": {
"id": "ilcjlcamwokoefxpdf5wy2zm",
"inchikey": "SBNRLHKWPFBFRB-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20080287479A1;0246;635963\",\"rsmi\":\"Cl[CH2:11][C:12](=[O:13])[N:14]([c:8]1[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:10][cH:9]1)[CH:15]1[CH2:16][CH2:17][N:18]([C:19](=[O:20])[O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[CH2:29][CH2:30]1>CC(=O)O.CC(=O)O.CC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C.CC(C)O.CC1CCCO1.CCN(CC)CC.[Pd+2]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][C:12](=[O:13])[N:14]2[CH:15]1[CH2:16][CH2:17][N:18]([C:19](=[O:20])[O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
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"inchikey": "GEMLWNDJKFMFEA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1"
},
"children": [
{
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"molecule": {
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"smiles": "COC(=O)c1ccc(N(C(=O)CCl)C2CCN(C(=O)OCc3ccccc3)CC2)cc1"
},
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}
]
}
]
}
]
}
]
},
{
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"parentId": "cmisc08dd036b5idd8yg8u739",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20080287479A1;0234;635959\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH:5]1[CH2:6][C@@H:7]2[CH2:8][CH2:9][CH2:10][C@@H:11]2[CH2:12]1>CCOC(C)=O.O.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]([CH2:3][Cl:4])[N:5]1[CH2:6][C@H:7]2[CH2:8][CH2:9][CH2:10][C@H:11]2[CH2:12]1\"}",
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},
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{
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}
}