Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(Sc2ccc(C)cc2Nc2ccnc3nc(C)ccc23)c1
InChiKey
KEUJSWXVFHJYSU-UHFFFAOYSA-N
Route Signature
0daba375601c14f99ead8fa53e7c64ef4d6327ada532f96c42933db1fa5048bb
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_39b69e523afffbca14d773ff",
"signature": "0daba375601c14f99ead8fa53e7c64ef4d6327ada532f96c42933db1fa5048bb",
"contentHash": "718be7351a36e48c89a1b441dc2bb4fc95ddb2aca612b1737093e8a392dab20e",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_f1273528665c625b38b922be",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-04617",
"moleculeId": "sa_0cceffe2bf2f4c387d82beb9",
"smiles": "Cc1cccc(Sc2ccc(C)cc2Nc2ccnc3nc(C)ccc23)c1",
"routeLength": 3,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_0cceffe2bf2f4c387d82beb9",
"inchikey": "KEUJSWXVFHJYSU-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Sc2ccc(C)cc2Nc2ccnc3nc(C)ccc23)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11254",
"routeId": "sa_39b69e523afffbca14d773ff",
"moleculeId": "sa_0cceffe2bf2f4c387d82beb9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0cceffe2bf2f4c387d82beb9",
"inchikey": "KEUJSWXVFHJYSU-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Sc2ccc(C)cc2Nc2ccnc3nc(C)ccc23)c1"
},
"smiles": "Cc1cccc(Sc2ccc(C)cc2Nc2ccnc3nc(C)ccc23)c1",
"reactionStepId": "sa_7e134e4b2def21f91afe74d5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100256139A1;0455;952540\",\"rsmi\":\"Cl[c:9]1[cH:10][cH:11][n:12][c:13]2[n:14][c:15]([CH3:16])[cH:17][cH:18][c:19]12.[CH3:1][c:2]1[cH:3][c:4]([S:5][c:6]2[c:7]([NH2:8])[cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[cH:25][cH:26][cH:27]1>>[CH3:1][c:2]1[cH:3][c:4]([S:5][c:6]2[c:7]([NH:8][c:9]3[cH:10][cH:11][n:12][c:13]4[n:14][c:15]([CH3:16])[cH:17][cH:18][c:19]34)[cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[cH:25][cH:26][cH:27]1\"},\"mapped_reaction_smiles\":\"Cl[c:9]1[cH:10][cH:11][n:12][c:13]2[n:14][c:15]([CH3:16])[cH:17][cH:18][c:19]12.[CH3:1][c:2]1[cH:3][c:4]([S:5][c:6]2[c:7]([NH2:8])[cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[cH:25][cH:26][cH:27]1>>[CH3:1][c:2]1[cH:3][c:4]([S:5][c:6]2[c:7]([NH:8][c:9]3[cH:10][cH:11][n:12][c:13]4[n:14][c:15]([CH3:16])[cH:17][cH:18][c:19]34)[cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[cH:25][cH:26][cH:27]1\"}",
"reactionStep": {
"id": "sa_7e134e4b2def21f91afe74d5",
"reactionHash": "8f3cce0a3730259797605a66d7f86631c6104f8748909a89c76a369939fdcab9"
},
"children": [
{
"id": "11255",
"routeId": "sa_39b69e523afffbca14d773ff",
"moleculeId": "sa_f8426a723fc37d1caca3dded",
"parentId": "11254",
"isLeaf": false,
"molecule": {
"id": "sa_f8426a723fc37d1caca3dded",
"inchikey": "GLDRQEIMGVCUET-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(Cl)ccnc2n1"
},
"smiles": "Cc1ccc2c(Cl)ccnc2n1",
"reactionStepId": "sa_f84969722d88eeec9ce93f03",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100256139A1;0336;952465\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:9].O[c:8]1[cH:7][cH:6][n:5][c:4]2[n:3][c:2]([CH3:1])[cH:12][cH:11][c:10]21>>[CH3:1][c:2]1[n:3][c:4]2[n:5][cH:6][cH:7][c:8]([Cl:9])[c:10]2[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:9].O[c:8]1[cH:7][cH:6][n:5][c:4]2[n:3][c:2]([CH3:1])[cH:12][cH:11][c:10]21>>[CH3:1][c:2]1[n:3][c:4]2[n:5][cH:6][cH:7][c:8]([Cl:9])[c:10]2[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_f84969722d88eeec9ce93f03",
"reactionHash": "7bb922c5104e9966a60bd8477a964ec5d0d78d04ea6029b3e5ebf76a629c28b2"
},
"children": [
{
"id": "11256",
"routeId": "sa_39b69e523afffbca14d773ff",
"moleculeId": "sa_a46ae72c8f4b42ca709d185c",
"parentId": "11255",
"isLeaf": true,
"molecule": {
"id": "sa_a46ae72c8f4b42ca709d185c",
"inchikey": "JVJJTRYGAHJGAZ-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(O)ccnc2n1"
},
"smiles": "Cc1ccc2c(O)ccnc2n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11257",
"routeId": "sa_39b69e523afffbca14d773ff",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "11255",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11258",
"routeId": "sa_39b69e523afffbca14d773ff",
"moleculeId": "sa_dab19b97fc4e9380901b75a6",
"parentId": "11254",
"isLeaf": false,
"molecule": {
"id": "sa_dab19b97fc4e9380901b75a6",
"inchikey": "YTCJOSQKOAGXPP-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Sc2ccc(C)cc2N)c1"
},
"smiles": "Cc1cccc(Sc2ccc(C)cc2N)c1",
"reactionStepId": "sa_a316b55889c5ded453e323ca",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100256139A1;0454;952539\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[c:6]([S:5][c:4]2[cH:3][c:2]([CH3:1])[cH:16][cH:15][cH:14]2)[cH:13][cH:12][c:10]([CH3:11])[cH:9]1>Cl[Sn]Cl>[CH3:1][c:2]1[cH:3][c:4]([S:5][c:6]2[c:7]([NH2:8])[cH:9][c:10]([CH3:11])[cH:12][cH:13]2)[cH:14][cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"O=[N+:8]([O-])[c:7]1[c:6]([S:5][c:4]2[cH:3][c:2]([CH3:1])[cH:16][cH:15][cH:14]2)[cH:13][cH:12][c:10]([CH3:11])[cH:9]1>Cl[Sn]Cl>[CH3:1][c:2]1[cH:3][c:4]([S:5][c:6]2[c:7]([NH2:8])[cH:9][c:10]([CH3:11])[cH:12][cH:13]2)[cH:14][cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_a316b55889c5ded453e323ca",
"reactionHash": "33ae73037cd510abc1116f8169bd4c07f4314d40f73b63db66b7a34362b8fed7"
},
"children": [
{
"id": "11259",
"routeId": "sa_39b69e523afffbca14d773ff",
"moleculeId": "sa_522b3ec6746b96d2fa0a24c6",
"parentId": "11258",
"isLeaf": false,
"molecule": {
"id": "sa_522b3ec6746b96d2fa0a24c6",
"inchikey": "UTERDTJBNQUDBQ-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Sc2ccc(C)cc2[N+](=O)[O-])c1"
},
"smiles": "Cc1cccc(Sc2ccc(C)cc2[N+](=O)[O-])c1",
"reactionStepId": "sa_6ec692d3a1e2f9943d0a5e3b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100256139A1;0453;952538\",\"rsmi\":\"O=S(=O)(O[c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([CH3:13])[cH:14][cH:15]1)C(F)(F)F.[CH3:1][c:2]1[cH:3][c:4]([SH:5])[cH:16][cH:17][cH:18]1>>[CH3:1][c:2]1[cH:3][c:4]([S:5][c:6]2[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([CH3:13])[cH:14][cH:15]2)[cH:16][cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"O=S(=O)(O[c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([CH3:13])[cH:14][cH:15]1)C(F)(F)F.[CH3:1][c:2]1[cH:3][c:4]([SH:5])[cH:16][cH:17][cH:18]1>>[CH3:1][c:2]1[cH:3][c:4]([S:5][c:6]2[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([CH3:13])[cH:14][cH:15]2)[cH:16][cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_6ec692d3a1e2f9943d0a5e3b",
"reactionHash": "98d72857aa8113ebf6869acf8a766170ff95db93d10239d240751a313c359afd"
},
"children": [
{
"id": "11260",
"routeId": "sa_39b69e523afffbca14d773ff",
"moleculeId": "sa_03e6ba0a65be15352f7bcc7a",
"parentId": "11259",
"isLeaf": true,
"molecule": {
"id": "sa_03e6ba0a65be15352f7bcc7a",
"inchikey": "PJUPDNUBFUXJEN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1"
},
"smiles": "Cc1ccc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11261",
"routeId": "sa_39b69e523afffbca14d773ff",
"moleculeId": "sa_39ba891145e291578c9801cc",
"parentId": "11259",
"isLeaf": true,
"molecule": {
"id": "sa_39ba891145e291578c9801cc",
"inchikey": "WRXOZRLZDJAYDR-UHFFFAOYSA-N",
"smiles": "Cc1cccc(S)c1"
},
"smiles": "Cc1cccc(S)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}