Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cccc(N2CCN(CCc3n[nH]c(=O)n3CC3CCCCC3)CC2)c1
InChiKey
YQGMTFYBYOYNMH-UHFFFAOYSA-N
Route Content Hash
20e07f172590857de04cc2eb75d7123145fc33a508572ac0fc55d5e895a77cc0
Route Signature
0696fce9db480e96576599b0a1be5886ec883266f1cf62fa60b8d38671259283
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": "cmisc00ns03wy19ddtl9egyyo",
"signature": "0696fce9db480e96576599b0a1be5886ec883266f1cf62fa60b8d38671259283",
"contentHash": "20e07f172590857de04cc2eb75d7123145fc33a508572ac0fc55d5e895a77cc0",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00ns03wx19ddw43i9w1k",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03705",
"moleculeId": "o7fdq63b55ibgduc9a9vpxxq",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o7fdq63b55ibgduc9a9vpxxq",
"inchikey": "YQGMTFYBYOYNMH-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3n[nH]c(=O)n3CC3CCCCC3)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ns03wz19ddzh9x829d",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "o7fdq63b55ibgduc9a9vpxxq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0304;957414\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][c:14]3[n:15][nH:16][c:17](=[O:18])[n:19]3[CH2:20][CH:21]3[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]3)[CH2:27][CH2:28]2)[cH:29][cH:30][cH:31]1>c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][c:14]3[n:15][nH:16][c:17](=[O:18])[n:19]3[CH2:20][CH:21]3[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]3)[CH2:27][CH2:28]2)[cH:29][cH:30][cH:31]1\"}",
"molecule": {
"id": "o7fdq63b55ibgduc9a9vpxxq",
"inchikey": "YQGMTFYBYOYNMH-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3n[nH]c(=O)n3CC3CCCCC3)CC2)c1"
},
"children": [
{
"id": "cmisc00ns03x019ddsmmqpocj",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc00ns03wz19ddzh9x829d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc00ns03x119ddwk1ufzoa",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "uxbfccmfehp13vyd3miqz2mr",
"parentId": "cmisc00ns03wz19ddzh9x829d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0175;957403\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([CH2:11][CH2:12][c:13]3[n:14][nH:15][c:16](=[O:17])[n:18]3[CH2:19][CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]3)[CH2:26][CH2:27]2)[cH:28]1>CO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([CH2:11][CH2:12][c:13]3[n:14][nH:15][c:16](=[O:17])[n:18]3[CH2:19][CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]3)[CH2:26][CH2:27]2)[cH:28]1\"}",
"molecule": {
"id": "uxbfccmfehp13vyd3miqz2mr",
"inchikey": "AQMYREDPLLIPCM-UHFFFAOYSA-N",
"smiles": "Nc1cccc(N2CCN(CCc3n[nH]c(=O)n3CC3CCCCC3)CC2)c1"
},
"children": [
{
"id": "cmisc00nt03x219dddzkmwfss",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "kpq67j89nm97cyw3hfahquxm",
"parentId": "cmisc00ns03x119ddwk1ufzoa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0172;957402\",\"rsmi\":\"O=[C:5]([NH:4][NH:3][C:2](=[O:1])[NH:23][CH2:24][CH:25]1[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30]1)[CH2:6][CH2:7][N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>Cl.[Na+].O>[O:1]=[c:2]1[nH:3][n:4][c:5]([CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][N:11]([c:12]3[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][cH:20]3)[CH2:21][CH2:22]2)[n:23]1[CH2:24][CH:25]1[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30]1\"}",
"molecule": {
"id": "kpq67j89nm97cyw3hfahquxm",
"inchikey": "MYMSARGMVCVHIC-UHFFFAOYSA-N",
"smiles": "O=c1[nH]nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n1CC1CCCCC1"
},
"children": [
{
"id": "cmisc00nt03x319ddo37njeo9",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "a4wnaixlbdsft0691rnpyfb1",
"parentId": "cmisc00nt03x219dddzkmwfss",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0169;957401\",\"rsmi\":\"[C:22](=[O:23])=[N:24][CH2:25][CH:26]1[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]1.[O:1]=[C:2]([CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([c:9]2[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][cH:17]2)[CH2:18][CH2:19]1)[NH:20][NH2:21]>Cc1ccccc1>[O:1]=[C:2]([CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([c:9]2[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][cH:17]2)[CH2:18][CH2:19]1)[NH:20][NH:21][C:22](=[O:23])[NH:24][CH2:25][CH:26]1[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]1\"}",
"molecule": {
"id": "a4wnaixlbdsft0691rnpyfb1",
"inchikey": "QVYHBOQVXGUELX-UHFFFAOYSA-N",
"smiles": "O=C(CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1)NNC(=O)NCC1CCCCC1"
},
"children": [
{
"id": "cmisc00nt03x419ddgqr7a628",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "ku8bdmmfpvdyfwaiipwqmdmf",
"parentId": "cmisc00nt03x319ddo37njeo9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0166;957400\",\"rsmi\":\"CCO[C:3](=[O:4])[CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][N:10]([c:11]2[cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18][cH:19]2)[CH2:20][CH2:21]1.[NH2:1][NH2:2]>CCO.O>[NH2:1][NH:2][C:3](=[O:4])[CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][N:10]([c:11]2[cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "ku8bdmmfpvdyfwaiipwqmdmf",
"inchikey": "WIVWDZOBBFHYSR-UHFFFAOYSA-N",
"smiles": "NNC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
},
"children": [
{
"id": "cmisc00nt03x619ddwfx2ds7d",
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"moleculeId": "y41fpdn0phusrblswwcha0lw",
"parentId": "cmisc00nt03x419ddgqr7a628",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0163;957399\",\"rsmi\":\"Br[CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[NH:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>CC#N.Cl.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "y41fpdn0phusrblswwcha0lw",
"inchikey": "DEWGJLFXBUPLEJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
},
"children": [
{
"id": "cmisc00nt03x819ddp2yp0j4m",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
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"molecule": {
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"smiles": "CCOC(=O)CCBr"
},
"children": []
},
{
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"molecule": {
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"smiles": "O=[N+]([O-])c1cccc(N2CCNCC2)c1"
},
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}
]
},
{
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"molecule": {
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"smiles": "NN"
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}
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},
{
"id": "cmisc00nt03x519ddumogwc6p",
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"moleculeId": "baoxuo13mv4tvweno2e14ank",
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"molecule": {
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"smiles": "O=C=NCC1CCCCC1"
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}
]
}
]
}
]
}
]
}
}