Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)[C@H](CC(C)C)NC(=O)c1nc(Br)n2c1CN(C(=O)OC(C)(C)C)CC2
InChiKey
RNRILIZUNNCZEP-LBPRGKRZSA-N
Route Content Hash
9493164497e5b52bb57ab3ac213107e51f9601df01f0eaea77fd803a5360b9b4
Route Signature
9a7f1e58bd803f1ad1a46390049fe81e64644d23c2ff8c6faa7d582ae9d6357c
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07ye01kk5iddx2a5rqht",
"signature": "9a7f1e58bd803f1ad1a46390049fe81e64644d23c2ff8c6faa7d582ae9d6357c",
"contentHash": "9493164497e5b52bb57ab3ac213107e51f9601df01f0eaea77fd803a5360b9b4",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07ye01kj5iddva1v1bf4",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02169",
"moleculeId": "pbbsfan2tpm3u6kf16f4gk6v",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "pbbsfan2tpm3u6kf16f4gk6v",
"inchikey": "RNRILIZUNNCZEP-LBPRGKRZSA-N",
"smiles": "CNC(=O)[C@H](CC(C)C)NC(=O)c1nc(Br)n2c1CN(C(=O)OC(C)(C)C)CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc07ye01kk5iddx2a5rqht",
"moleculeId": "pbbsfan2tpm3u6kf16f4gk6v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034443A1;0200;1011119\",\"rsmi\":\"O[C:11](=[O:12])[c:13]1[c:14]2[n:26]([c:27]([Br:28])[n:29]1)[CH2:25][CH2:24][N:16]([C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23])[CH2:15]2.[CH3:1][NH:2][C:3](=[O:4])[C@H:5]([CH2:6][CH:7]([CH3:8])[CH3:9])[NH2:10]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[C@H:5]([CH2:6][CH:7]([CH3:8])[CH3:9])[NH:10][C:11](=[O:12])[c:13]1[c:14]2[n:26]([c:27]([Br:28])[n:29]1)[CH2:25][CH2:24][N:16]([C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23])[CH2:15]2\"}",
"molecule": {
"id": "pbbsfan2tpm3u6kf16f4gk6v",
"inchikey": "RNRILIZUNNCZEP-LBPRGKRZSA-N",
"smiles": "CNC(=O)[C@H](CC(C)C)NC(=O)c1nc(Br)n2c1CN(C(=O)OC(C)(C)C)CC2"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034443A1;0123;1011102\",\"rsmi\":\"C[O:18][C:16]([c:15]1[n:14][c:12]([Br:13])[n:11]2[c:19]1[CH2:20][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10]2)=[O:17]>CO.O.[Li+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][n:11]2[c:12]([Br:13])[n:14][c:15]([C:16](=[O:17])[OH:18])[c:19]2[CH2:20]1\"}",
"molecule": {
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"inchikey": "XPSHWWXTUGQNPA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCn2c(Br)nc(C(=O)O)c2C1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20110034443A1;0122;1011101\",\"rsmi\":\"O=C1CCC(=O)N1[Br:20].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[n:18]([cH:19][n:21]1)[CH2:17][CH2:16][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:7]2>CC#N.ClCCl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[n:18]([c:19]([Br:20])[n:21]1)[CH2:17][CH2:16][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:7]2\"}",
"molecule": {
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"smiles": "COC(=O)c1nc(Br)n2c1CN(C(=O)OC(C)(C)C)CC2"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110034443A1;0121;1011100\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15].c1ccc(C[N:8]2[CH2:7][c:6]3[c:5]([C:3]([O:2][CH3:1])=[O:4])[n:20][cH:19][n:18]3[CH2:17][CH2:16]2)cc1>CCN(C(C)C)C(C)C.CCO.O.O.[Pd+2]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[n:18]([cH:19][n:20]1)[CH2:17][CH2:16][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:7]2\"}",
"molecule": {
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"smiles": "COC(=O)c1ncn2c1CN(C(=O)OC(C)(C)C)CC2"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
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},
{
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"routeId": "cmisc07ye01kk5iddx2a5rqht",
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},
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}
]
},
{
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"reactionHash": null,
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"molecule": {
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"smiles": "O=C1CCC(=O)N1Br"
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},
{
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"parentId": "cmisc07yf01kl5iddvymto9ht",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034443A1;0199;1011118\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:6][C@H:5]([C:3]([NH:2][CH3:1])=[O:4])[CH2:7][CH:8]([CH3:9])[CH3:10]>CO.[H][H].[Pd]>[CH3:1][NH:2][C:3](=[O:4])[C@@H:5]([NH2:6])[CH2:7][CH:8]([CH3:9])[CH3:10]\"}",
"molecule": {
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"inchikey": "LIBDTAYIDBPBRN-LURJTMIESA-N",
"smiles": "CNC(=O)[C@@H](N)CC(C)C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110034443A1;0198;1011117\",\"rsmi\":\"O[C:3](=[O:4])[C@H:5]([CH2:6][CH:7]([CH3:8])[CH3:9])[NH:10][C:11](=[O:12])[O:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1.[CH3:1][NH2:2]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.Cl.F[B-](F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[C@H:5]([CH2:6][CH:7]([CH3:8])[CH3:9])[NH:10][C:11](=[O:12])[O:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1\"}",
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{
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}
}