Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(N2CCCC(CO)C2)cc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChiKey
LGVRQIKHFHBPSK-UHFFFAOYSA-N
Route Content Hash
0ad4c991c41d3ad07eddfaa9e7b6f856e2ff1a2425a28d1c71b6cec6869d0b35
Route Signature
527d8edfced524e78e1e482f25b52f91b8a2fcc866bbbfc2245bd74b1d4d2464
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": "cmisc08b202xg5idd1qik499m",
"signature": "527d8edfced524e78e1e482f25b52f91b8a2fcc866bbbfc2245bd74b1d4d2464",
"contentHash": "0ad4c991c41d3ad07eddfaa9e7b6f856e2ff1a2425a28d1c71b6cec6869d0b35",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08b202xf5iddu4cxru3n",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00203",
"moleculeId": "e9tzweanjhj0bhfs51t1ckhk",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "e9tzweanjhj0bhfs51t1ckhk",
"inchikey": "LGVRQIKHFHBPSK-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N2CCCC(CO)C2)cc1C(=O)Nc1c(C)ccc(C(=O)O)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08b302xh5idd5p0e0dme",
"routeId": "cmisc08b202xg5idd1qik499m",
"moleculeId": "e9tzweanjhj0bhfs51t1ckhk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094491A1;0126;1510496\",\"rsmi\":\"C[O:15][C:13]([c:12]1[cH:11][cH:10][c:8]([CH3:9])[c:7]([NH:6][C:4]([c:3]2[c:2]([CH3:1])[cH:29][cH:28][c:19]([N:20]3[CH2:21][CH2:22][CH2:23][CH:24]([CH2:25][OH:26])[CH2:27]3)[cH:18]2)=[O:5])[c:16]1[CH3:17])=[O:14]>C1CCOC1.CO.[Na+].O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[c:8]([CH3:9])[cH:10][cH:11][c:12]([C:13](=[O:14])[OH:15])[c:16]2[CH3:17])[cH:18][c:19]([N:20]2[CH2:21][CH2:22][CH2:23][CH:24]([CH2:25][OH:26])[CH2:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "e9tzweanjhj0bhfs51t1ckhk",
"inchikey": "LGVRQIKHFHBPSK-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N2CCCC(CO)C2)cc1C(=O)Nc1c(C)ccc(C(=O)O)c1C"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20140094491A1;0123;1510495\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:24][CH2:23][CH:22]1[CH2:21][CH2:20][CH2:19][N:18]([c:17]2[cH:16][cH:15][c:13]([CH3:14])[c:12]([C:10]([NH:9][c:8]3[c:6]([CH3:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:30][cH:29][c:27]3[CH3:28])=[O:11])[cH:26]2)[CH2:25]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([NH:9][C:10](=[O:11])[c:12]2[c:13]([CH3:14])[cH:15][cH:16][c:17]([N:18]3[CH2:19][CH2:20][CH2:21][CH:22]([CH2:23][OH:24])[CH2:25]3)[cH:26]2)[c:27]([CH3:28])[cH:29][cH:30]1\"}",
"molecule": {
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"inchikey": "WITRDJAYJGTMMC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C)c(NC(=O)c2cc(N3CCCC(CO)C3)ccc2C)c1C"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20140094491A1;0120;1510494\",\"rsmi\":\"Br[c:17]1[cH:16][cH:15][c:13]([CH3:14])[c:12]([C:10]([NH:9][c:8]2[c:6]([CH3:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:37][cH:36][c:34]2[CH3:35])=[O:11])[cH:33]1.[NH:18]1[CH2:19][CH2:20][CH2:21][CH:22]([CH2:23][O:24][Si:25]([CH3:26])([CH3:27])[C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32]1>C1COCCO1.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([NH:9][C:10](=[O:11])[c:12]2[c:13]([CH3:14])[cH:15][cH:16][c:17]([N:18]3[CH2:19][CH2:20][CH2:21][CH:22]([CH2:23][O:24][Si:25]([CH3:26])([CH3:27])[C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32]3)[cH:33]2)[c:34]([CH3:35])[cH:36][cH:37]1\"}",
"molecule": {
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"inchikey": "PCJARQBUUGUZDA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C)c(NC(=O)c2cc(N3CCCC(CO[Si](C)(C)C(C)(C)C)C3)ccc2C)c1C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140094491A1;0090;1510485\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][CH:10]1[CH2:11][CH2:12][CH2:13][NH:14][CH2:15]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH:10]1[CH2:11][CH2:12][CH2:13][NH:14][CH2:15]1\"}",
"molecule": {
"id": "w27b2wos5kyboohfkszz2ird",
"inchikey": "LGRNCIPHZAOULB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCC1CCCNC1"
},
"children": [
{
"id": "cmisc08b402xm5iddew5q6kg5",
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"molecule": {
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"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
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},
{
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"molecule": {
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"smiles": "OCC1CCCNC1"
},
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}
]
},
{
"id": "cmisc08b302xl5iddluthbh3h",
"routeId": "cmisc08b202xg5idd1qik499m",
"moleculeId": "fvgyiqjq2e1k6ooywabwtx3c",
"parentId": "cmisc08b302xj5iddel8gbyvl",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20140094491A1;0117;1510493\",\"rsmi\":\"O[C:10](=[O:11])[c:12]1[c:13]([CH3:14])[cH:15][cH:16][c:17]([Br:18])[cH:19]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([NH2:9])[c:20]([CH3:21])[cH:22][cH:23]1>CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(C(C)C)C(C)C.ClCCl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([NH:9][C:10](=[O:11])[c:12]2[c:13]([CH3:14])[cH:15][cH:16][c:17]([Br:18])[cH:19]2)[c:20]([CH3:21])[cH:22][cH:23]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20140094491A1;0078;1510481\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[c:6]([CH3:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:13][cH:12][c:10]1[CH3:11]>CO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([NH2:9])[c:10]([CH3:11])[cH:12][cH:13]1\"}",
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{
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]
}
]
}
]
}
}