Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CCN(c2ccncc2)CC1
InChiKey
NJXQUYNZYIQURR-UHFFFAOYSA-N
Route Content Hash
35910a5f654619e618c7cc0d404a6b1cde20fa49c23efeff41c351eeba91e03f
Route Signature
4ed74df8bddf014b064ce25e839917dba269ef44daa85584b0c92dfb305cb692
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00g1031a19ddch6l6wbc",
"signature": "4ed74df8bddf014b064ce25e839917dba269ef44daa85584b0c92dfb305cb692",
"contentHash": "35910a5f654619e618c7cc0d404a6b1cde20fa49c23efeff41c351eeba91e03f",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d6a01yra8ddqmxfft1j",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03647",
"moleculeId": "dryiumpo0038c4ls124aoq63",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dryiumpo0038c4ls124aoq63",
"inchikey": "NJXQUYNZYIQURR-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CCN(c2ccncc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00g2031b19dd05flbqbm",
"routeId": "cmisc00g1031a19ddch6l6wbc",
"moleculeId": "dryiumpo0038c4ls124aoq63",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08569511B2;0607;1383226\",\"rsmi\":\"C1CCC([n:8]2[c:7]3[cH:6][cH:5][c:4]([NH:3][C:2](=[O:1])[CH:22]4[CH2:23][CH2:24][N:25]([c:26]5[cH:27][cH:28][n:29][cH:30][cH:31]5)[CH2:32][CH2:33]4)[cH:21][c:20]3[c:10](-[c:11]3[n:12][c:13]4[c:14]([cH:15][cH:16][cH:17][cH:18]4)[nH:19]3)[n:9]2)OC1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]2[nH:8][n:9][c:10](-[c:11]3[n:12][c:13]4[c:14]([cH:15][cH:16][cH:17][cH:18]4)[nH:19]3)[c:20]2[cH:21]1)[CH:22]1[CH2:23][CH2:24][N:25]([c:26]2[cH:27][cH:28][n:29][cH:30][cH:31]2)[CH2:32][CH2:33]1\"}",
"molecule": {
"id": "dryiumpo0038c4ls124aoq63",
"inchikey": "NJXQUYNZYIQURR-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CCN(c2ccncc2)CC1"
},
"children": [
{
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"routeId": "cmisc00g1031a19ddch6l6wbc",
"moleculeId": "evigsdp3lr8tzfqjr9u2rq4s",
"parentId": "cmisc00g2031b19dd05flbqbm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08569511B2;0605;1383225\",\"rsmi\":\"O[C:2](=[O:1])[CH:28]1[CH2:29][CH2:30][N:31]([c:32]2[cH:33][cH:34][n:35][cH:36][cH:37]2)[CH2:38][CH2:39]1.[NH2:3][c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[c:10](-[c:11]1[n:12][c:13]3[c:14]([cH:15][cH:16][cH:17][cH:18]3)[nH:19]1)[n:20][n:21]2[CH:22]1[CH2:23][CH2:24][CH2:25][CH2:26][O:27]1>CN(C)C=O.ClCCCl.O=C(O)O.On1nnc2ccccc21.[Na+]>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[c:10](-[c:11]1[n:12][c:13]3[c:14]([cH:15][cH:16][cH:17][cH:18]3)[nH:19]1)[n:20][n:21]2[CH:22]1[CH2:23][CH2:24][CH2:25][CH2:26][O:27]1)[CH:28]1[CH2:29][CH2:30][N:31]([c:32]2[cH:33][cH:34][n:35][cH:36][cH:37]2)[CH2:38][CH2:39]1\"}",
"molecule": {
"id": "evigsdp3lr8tzfqjr9u2rq4s",
"inchikey": "OWBHIYRNLAHXKZ-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc2c(c1)c(-c1nc3ccccc3[nH]1)nn2C1CCCCO1)C1CCN(c2ccncc2)CC1"
},
"children": [
{
"id": "cmisc00g2031d19dd46i52goo",
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"moleculeId": "lhyp6em0uq1hyd9cu5mmnf0t",
"parentId": "cmisc00g2031c19dd3c73pasu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08569511B2;0565;1383205\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[c:8](-[c:9]1[n:10][c:11]3[c:12]([cH:13][cH:14][cH:15][cH:16]3)[nH:17]1)[n:18][n:19]2[CH:20]1[CH2:21][CH2:22][CH2:23][CH2:24][O:25]1>CCO.[H][H].[Pd]>[NH2:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[c:8](-[c:9]1[n:10][c:11]3[c:12]([cH:13][cH:14][cH:15][cH:16]3)[nH:17]1)[n:18][n:19]2[CH:20]1[CH2:21][CH2:22][CH2:23][CH2:24][O:25]1\"}",
"molecule": {
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"inchikey": "CWNKQQFEHKASEF-UHFFFAOYSA-N",
"smiles": "Nc1ccc2c(c1)c(-c1nc3ccccc3[nH]1)nn2C1CCCCO1"
},
"children": [
{
"id": "cmisc00g2031f19ddpyb29czb",
"routeId": "cmisc00g1031a19ddch6l6wbc",
"moleculeId": "jhesr1piz3xbc58pjq5x45p9",
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"metadata": "{\"ID\":\"US08569511B2;0563;1383204\",\"rsmi\":\"O=[CH:11][c:10]1[c:8]2[c:7]([cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:9]2)[n:21]([CH:22]2[CH2:23][CH2:24][CH2:25][CH2:26][O:27]2)[n:20]1.[NH2:12][c:13]1[c:14]([NH2:19])[cH:15][cH:16][cH:17][cH:18]1>C1CCOC1.CCOC(C)=O.Cl.O=S(O)O.[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[c:10](-[c:11]1[n:12][c:13]3[c:14]([cH:15][cH:16][cH:17][cH:18]3)[nH:19]1)[n:20][n:21]2[CH:22]1[CH2:23][CH2:24][CH2:25][CH2:26][O:27]1\"}",
"molecule": {
"id": "jhesr1piz3xbc58pjq5x45p9",
"inchikey": "NYNFHRGZNABNIB-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2c(c1)c(-c1nc3ccccc3[nH]1)nn2C1CCCCO1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"children": []
},
{
"id": "cmisc00g2031h19dd9xhylj8t",
"routeId": "cmisc00g1031a19ddch6l6wbc",
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"metadata": "{\"ID\":\"US08569511B2;0561;1383203\",\"rsmi\":\"[CH:6]1=[CH:7][CH2:8][CH2:9][CH2:10][O:11]1.[O:1]=[CH:2][c:3]1[n:4][nH:5][c:12]2[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][c:20]12>C1CCOC1.Cc1ccc(S(=O)(=O)O)cc1.ClCCl>[O:1]=[CH:2][c:3]1[n:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[c:12]2[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][c:20]12\"}",
"molecule": {
"id": "h20rjykuylamdo6czrmb0tbg",
"inchikey": "UCSFZORYXSAROS-UHFFFAOYSA-N",
"smiles": "O=Cc1nn(C2CCCCO2)c2ccc([N+](=O)[O-])cc12"
},
"children": [
{
"id": "cmisc00g3031i19ddkbm06kum",
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"molecule": {
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"smiles": "C1=COCCC1"
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{
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"routeId": "cmisc00g1031a19ddch6l6wbc",
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"molecule": {
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"smiles": "O=Cc1n[nH]c2ccc([N+](=O)[O-])cc12"
},
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}
]
}
]
}
]
},
{
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"molecule": {
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"smiles": "O=C(O)C1CCN(c2ccncc2)CC1"
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}
]
}
]
}
}