Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCN(c2cc3ccccc3c(C(=O)c3cccnc3N)n2)CC1
InChiKey
XFHBNKSUQZWTSW-UHFFFAOYSA-N
Route Content Hash
2037522f55778872bb0f89e98ed1dc6bee9c7146b6651b93d1558ac95948d7fa
Route Signature
8d2f4d1e9662d812e88c9c7467efca31e379cc442e7c4390addd361d120d9076
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": "cmisbzwyd0126zfdd6ufy9iwb",
"signature": "8d2f4d1e9662d812e88c9c7467efca31e379cc442e7c4390addd361d120d9076",
"contentHash": "2037522f55778872bb0f89e98ed1dc6bee9c7146b6651b93d1558ac95948d7fa",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fx6018obodd2f5yv3ig",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02213",
"moleculeId": "pbxu43x7a06pg0g8187nfyds",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "pbxu43x7a06pg0g8187nfyds",
"inchikey": "XFHBNKSUQZWTSW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cc3ccccc3c(C(=O)c3cccnc3N)n2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwyf0127zfddokb0b6pw",
"routeId": "cmisbzwyd0126zfdd6ufy9iwb",
"moleculeId": "pbxu43x7a06pg0g8187nfyds",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221334A1;0532;1559005\",\"rsmi\":\"F[c:24]1[c:23]([C:21]([c:20]2[c:19]3[c:14]([cH:13][c:12]([N:11]4[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:32][CH2:31]4)[n:30]2)[cH:15][cH:16][cH:17][cH:18]3)=[O:22])[cH:29][cH:28][cH:27][n:26]1.[NH3:25]>O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[c:20]([C:21](=[O:22])[c:23]3[c:24]([NH2:25])[n:26][cH:27][cH:28][cH:29]3)[n:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "pbxu43x7a06pg0g8187nfyds",
"inchikey": "XFHBNKSUQZWTSW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cc3ccccc3c(C(=O)c3cccnc3N)n2)CC1"
},
"children": [
{
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"moleculeId": "qaeqgq1pn558mzvniaj03zj8",
"parentId": "cmisbzwyf0127zfddokb0b6pw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221334A1;0529;1559004\",\"rsmi\":\"CON(C)[C:21](=[O:22])[c:23]1[c:24]([F:25])[n:26][cH:27][cH:28][cH:29]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[cH:20][n:30]2)[CH2:31][CH2:32]1>C1CCOC1.CN(C)CCO.[Li]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[c:20]([C:21](=[O:22])[c:23]3[c:24]([F:25])[n:26][cH:27][cH:28][cH:29]3)[n:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "qaeqgq1pn558mzvniaj03zj8",
"inchikey": "ZCQDFYRMXHIMMX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cc3ccccc3c(C(=O)c3cccnc3F)n2)CC1"
},
"children": [
{
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"moleculeId": "cd0x07g23o82d2l91w4qy5wx",
"parentId": "cmisbzwyf0128zfddxw7pellq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221334A1;0525;1559003\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[cH:20][n:21]2)[CH2:22][CH2:23]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[cH:20][n:21]2)[CH2:22][CH2:23]1\"}",
"molecule": {
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"inchikey": "DQCPGMUJVQEMQT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cc3ccccc3cn2)CC1"
},
"children": [
{
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"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzwyf012azfddljdsj5ga",
"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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"moleculeId": "alsr5mi53brx41ot6vrkx4mz",
"parentId": "cmisbzwyf012azfddljdsj5ga",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221334A1;0522;1559002\",\"rsmi\":\"Cl[c:6]1[cH:5][c:4]2[cH:3][cH:2][cH:1][cH:16][c:15]2[cH:14][n:13]1.[NH:7]1[CH2:8][CH2:9][NH:10][CH2:11][CH2:12]1>OCCO>[cH:1]1[cH:2][cH:3][c:4]2[cH:5][c:6]([N:7]3[CH2:8][CH2:9][NH:10][CH2:11][CH2:12]3)[n:13][cH:14][c:15]2[cH:16]1\"}",
"molecule": {
"id": "alsr5mi53brx41ot6vrkx4mz",
"inchikey": "PJPJVTSCAFZBGN-UHFFFAOYSA-N",
"smiles": "c1ccc2cc(N3CCNCC3)ncc2c1"
},
"children": [
{
"id": "cmisbzwyg012gzfdd8xzr8a5a",
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"molecule": {
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"smiles": "C1CNCCN1"
},
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{
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"smiles": "Clc1cc2ccccc2cn1"
},
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]
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221334A1;0417;1558976\",\"rsmi\":\"O=[C:5]([OH:6])[c:7]1[c:8]([F:9])[n:10][cH:11][cH:12][cH:13]1.[CH3:1][O:2][NH:3][CH3:4]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.Cl.ClCCl.F[B-](F)(F)F>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[c:8]([F:9])[n:10][cH:11][cH:12][cH:13]1\"}",
"molecule": {
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"smiles": "CON(C)C(=O)c1cccnc1F"
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"molecule": {
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"smiles": "CNOC"
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{
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{
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}
}