Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(N)=O)ccc1OC)C(=O)C1CC1
InChiKey
GTVBLKHSRPQQOD-UHFFFAOYSA-N
Route Signature
5aa5d832cb2826d8c406d1debdcd0d86a28c9491006b1fb6275cf03e73c3ee13
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0g2801z5bodddeozqsiw",
"signature": "b1c27db83767dd4474125958bfa0ec184b837385504d83913be807fbae50ec4d",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0g2701z2bodd861d9lyx",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-01262",
"moleculeId": "zy7ot1v96foc25gbtgsupuv2",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zy7ot1v96foc25gbtgsupuv2",
"inchikey": "GTVBLKHSRPQQOD-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(N)=O)ccc1OC)C(=O)C1CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0g2901z6bodd9wj9fg7d",
"routeId": "cmisc0g2801z5bodddeozqsiw",
"moleculeId": "zy7ot1v96foc25gbtgsupuv2",
"parentId": null,
"reactionStepId": "x1a1xn0dgn4wt6z1ke6duqy6",
"isLeaf": false,
"molecule": {
"id": "zy7ot1v96foc25gbtgsupuv2",
"inchikey": "GTVBLKHSRPQQOD-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(N)=O)ccc1OC)C(=O)C1CC1"
},
"reactionStep": {
"id": "x1a1xn0dgn4wt6z1ke6duqy6",
"reactionHash": "4c80ad4598217d7c270a4e4b7a4dff849c89fb3dfe5572b3af7323988588124c",
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;1433;1384342\",\"rsmi\":\"O[OH:17].[CH3:1][CH2:2][N:3]([CH2:4][c:5]1[c:6](-[c:7]2[c:8]([O:9][CH3:10])[cH:11][cH:12][c:13]([CH2:14][C:15]#[N:16])[cH:18]2)[cH:19][cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26]1)[C:27](=[O:28])[CH:29]1[CH2:30][CH2:31]1>CS(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][N:3]([CH2:4][c:5]1[c:6](-[c:7]2[c:8]([O:9][CH3:10])[cH:11][cH:12][c:13]([CH2:14][C:15]([NH2:16])=[O:17])[cH:18]2)[cH:19][cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26]1)[C:27](=[O:28])[CH:29]1[CH2:30][CH2:31]1\"}"
},
"children": [
{
"id": "cmisc0g2901z7boddelflawmf",
"routeId": "cmisc0g2801z5bodddeozqsiw",
"moleculeId": "sq9nkl1g7auxv85e4ehv6m63",
"parentId": "cmisc0g2901z6bodd9wj9fg7d",
"reactionStepId": "dgeucyujmqi4k09hi9w01vzu",
"isLeaf": false,
"molecule": {
"id": "sq9nkl1g7auxv85e4ehv6m63",
"inchikey": "ZRSPBHUHOGPCEC-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC#N)ccc1OC)C(=O)C1CC1"
},
"reactionStep": {
"id": "dgeucyujmqi4k09hi9w01vzu",
"reactionHash": "cbfd94cccd499263f0296cb7a156961270b85832d87cf76b474cb3d0e35cbfbf",
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;1429;1384341\",\"rsmi\":\"Cl[C:26](=[O:27])[CH:28]1[CH2:29][CH2:30]1.[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[c:6](-[c:7]2[c:8]([O:9][CH3:10])[cH:11][cH:12][c:13]([CH2:14][C:15]#[N:16])[cH:17]2)[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1>>[CH3:1][CH2:2][N:3]([CH2:4][c:5]1[c:6](-[c:7]2[c:8]([O:9][CH3:10])[cH:11][cH:12][c:13]([CH2:14][C:15]#[N:16])[cH:17]2)[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1)[C:26](=[O:27])[CH:28]1[CH2:29][CH2:30]1\"}"
},
"children": [
{
"id": "cmisc0g2901z9bodde96dljzz",
"routeId": "cmisc0g2801z5bodddeozqsiw",
"moleculeId": "mz730gj7ae7i36ibqqibirej",
"parentId": "cmisc0g2901z7boddelflawmf",
"reactionStepId": "x02dmn6ku4wef22hawkb4dz4",
"isLeaf": false,
"molecule": {
"id": "mz730gj7ae7i36ibqqibirej",
"inchikey": "VLJZIABFGZBVFC-UHFFFAOYSA-N",
"smiles": "CCNCc1cc(C(F)(F)F)ccc1-c1cc(CC#N)ccc1OC"
},
"reactionStep": {
"id": "x02dmn6ku4wef22hawkb4dz4",
"reactionHash": "57365a3044ff37ebfe31e8d4b768139ed07f2b9b6c74d5fef18ab0f42dd60191",
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;1425;1384338\",\"rsmi\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11]#[N:12])[cH:13][cH:14][c:15]2[O:16][CH3:17])[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1.[CH3:1][CH2:2][NH2:3]>>[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11]#[N:12])[cH:13][cH:14][c:15]2[O:16][CH3:17])[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1\"}"
},
"children": [
{
"id": "cmisc0g2901zbboddaz6d2e4h",
"routeId": "cmisc0g2801z5bodddeozqsiw",
"moleculeId": "xcvdofvkqv7k5e22exglishr",
"parentId": "cmisc0g2901z9bodde96dljzz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xcvdofvkqv7k5e22exglishr",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0g2901zcboddo9as48q0",
"routeId": "cmisc0g2801z5bodddeozqsiw",
"moleculeId": "ckaqlar8vw0058t24a9y799v",
"parentId": "cmisc0g2901z9bodde96dljzz",
"reactionStepId": "gqd703mupw0uebstd0oywvex",
"isLeaf": false,
"molecule": {
"id": "ckaqlar8vw0058t24a9y799v",
"inchikey": "BVXRRCKMVANQDI-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC#N)cc1-c1ccc(C(F)(F)F)cc1C=O"
},
"reactionStep": {
"id": "gqd703mupw0uebstd0oywvex",
"reactionHash": "93ba416091e22d48debe86a997293399e7198571dd4127b94df0299efd68c398",
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;1424;1384337\",\"rsmi\":\"Br[c:12]1[c:13]([CH:14]=[O:15])[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]1.CC1(C)OB([c:11]2[c:3]([O:2][CH3:1])[cH:4][cH:5][c:6]([CH2:7][C:8]#[N:9])[cH:10]2)OC1(C)C>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][C:8]#[N:9])[cH:10][c:11]1-[c:12]1[c:13]([CH:14]=[O:15])[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]1\"}"
},
"children": [
{
"id": "cmisc0g2901zdbodd6d2dxwmo",
"routeId": "cmisc0g2801z5bodddeozqsiw",
"moleculeId": "nmrdvvmr02yv88mdpdpkp2pp",
"parentId": "cmisc0g2901zcboddo9as48q0",
"reactionStepId": "tyz710la20qoeubf3dasy1d6",
"isLeaf": false,
"molecule": {
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"inchikey": "WRDUMMNZTKZZNM-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC#N)cc1B1OC(C)(C)C(C)(C)O1"
},
"reactionStep": {
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"reactionHash": "1b186f753c61944ea37e8eb0809ae0827afa64c2e269f31a5c2af87ae006958d",
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;1423;1384336\",\"rsmi\":\"Br[c:4]1[c:3]([O:2][CH3:1])[cH:20][cH:19][c:15]([CH2:16][C:17]#[N:18])[cH:14]1.CC1(C)OB([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)OC1(C)C>>[CH3:1][O:2][c:3]1[c:4]([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)[cH:14][c:15]([CH2:16][C:17]#[N:18])[cH:19][cH:20]1\"}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0g2a01zgbodduur8wep2",
"routeId": "cmisc0g2801z5bodddeozqsiw",
"moleculeId": "x4nbg4wpnu0znxs9g6203de4",
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"isLeaf": true,
"molecule": {
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"inchikey": "OBJKHHRZMIIEOK-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC#N)cc1Br"
},
"reactionStep": null,
"children": []
}
]
},
{
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"parentId": "cmisc0g2901zcboddo9as48q0",
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"isLeaf": true,
"molecule": {
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"inchikey": "CSOBJYGHQOLWOD-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(C(F)(F)F)ccc1Br"
},
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"children": []
}
]
}
]
},
{
"id": "cmisc0g2901zaboddlgtj1uql",
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"molecule": {
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"smiles": "O=C(Cl)C1CC1"
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}
]
},
{
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"moleculeId": "egrkkqcilpqq2c2pmm1aqlx7",
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"molecule": {
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"smiles": "OO"
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]
}
}