Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ncnn1-c1ccc(C(=O)N(C2CC2)C2CCN(c3ncc(Cl)cn3)CC2)cc1
InChiKey
BIUCVWBWAWCQFO-UHFFFAOYSA-N
Route Content Hash
2375f386ea02f3eceb6e6bed4cce49e4047c6fbb31714f6bda2b7697e8244abc
Route Signature
f5ff654d10af48530fc9fde2a848640a0b575967b17d73dd19149d21d05f4f5c
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0087025h19ddd2i23ybd",
"signature": "f5ff654d10af48530fc9fde2a848640a0b575967b17d73dd19149d21d05f4f5c",
"contentHash": "2375f386ea02f3eceb6e6bed4cce49e4047c6fbb31714f6bda2b7697e8244abc",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0087025g19dd76wz191r",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06735",
"moleculeId": "tjcdxsjn92ioqul5njxxbvrc",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tjcdxsjn92ioqul5njxxbvrc",
"inchikey": "BIUCVWBWAWCQFO-UHFFFAOYSA-N",
"smiles": "Cc1ncnn1-c1ccc(C(=O)N(C2CC2)C2CCN(c3ncc(Cl)cn3)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0087025i19dd5ktc4afz",
"routeId": "cmisc0087025h19ddd2i23ybd",
"moleculeId": "tjcdxsjn92ioqul5njxxbvrc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08822471B2;0666;1505652\",\"rsmi\":\"O[C:11]([c:10]1[cH:9][cH:8][c:7](-[n:6]2[c:2]([CH3:1])[n:3][cH:4][n:5]2)[cH:31][cH:30]1)=[O:12].[NH:13]([CH:14]1[CH2:15][CH2:16]1)[CH:17]1[CH2:18][CH2:19][N:20]([c:21]2[n:22][cH:23][c:24]([Cl:25])[cH:26][n:27]2)[CH2:28][CH2:29]1>>[CH3:1][c:2]1[n:3][cH:4][n:5][n:6]1-[c:7]1[cH:8][cH:9][c:10]([C:11](=[O:12])[N:13]([CH:14]2[CH2:15][CH2:16]2)[CH:17]2[CH2:18][CH2:19][N:20]([c:21]3[n:22][cH:23][c:24]([Cl:25])[cH:26][n:27]3)[CH2:28][CH2:29]2)[cH:30][cH:31]1\"}",
"molecule": {
"id": "tjcdxsjn92ioqul5njxxbvrc",
"inchikey": "BIUCVWBWAWCQFO-UHFFFAOYSA-N",
"smiles": "Cc1ncnn1-c1ccc(C(=O)N(C2CC2)C2CCN(c3ncc(Cl)cn3)CC2)cc1"
},
"children": [
{
"id": "cmisc0087025j19ddi7tjmh1v",
"routeId": "cmisc0087025h19ddd2i23ybd",
"moleculeId": "ozvqzoi5pn1nj3sxn5pur3ut",
"parentId": "cmisc0087025i19dd5ktc4afz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ozvqzoi5pn1nj3sxn5pur3ut",
"inchikey": "ATRRAGXPNKDBRA-UHFFFAOYSA-N",
"smiles": "Cc1ncnn1-c1ccc(C(=O)O)cc1"
},
"children": []
},
{
"id": "cmisc0088025k19dd9ggspu18",
"routeId": "cmisc0087025h19ddd2i23ybd",
"moleculeId": "ua1xmkv8v8pqcy3ussr33661",
"parentId": "cmisc0087025i19dd5ktc4afz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08822471B2;0427;1505541\",\"rsmi\":\"O=[C:9]1[CH2:8][CH2:7][N:6]([c:5]2[n:4][cH:3][c:2]([Cl:1])[cH:17][n:16]2)[CH2:15][CH2:14]1.[NH2:10][CH:11]1[CH2:12][CH2:13]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.[Na+]>[Cl:1][c:2]1[cH:3][n:4][c:5]([N:6]2[CH2:7][CH2:8][CH:9]([NH:10][CH:11]3[CH2:12][CH2:13]3)[CH2:14][CH2:15]2)[n:16][cH:17]1\"}",
"molecule": {
"id": "ua1xmkv8v8pqcy3ussr33661",
"inchikey": "WJOHVNIWWBHNEN-UHFFFAOYSA-N",
"smiles": "Clc1cnc(N2CCC(NC3CC3)CC2)nc1"
},
"children": [
{
"id": "cmisc0088025l19ddzzxnsmoy",
"routeId": "cmisc0087025h19ddd2i23ybd",
"moleculeId": "ya6eumjyrku4e3b8ymv16cax",
"parentId": "cmisc0088025k19dd9ggspu18",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ya6eumjyrku4e3b8ymv16cax",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"children": []
},
{
"id": "cmisc0088025m19ddf20zpzwc",
"routeId": "cmisc0087025h19ddd2i23ybd",
"moleculeId": "b5fiyw90lq72qs2hhmu5h4mc",
"parentId": "cmisc0088025k19dd9ggspu18",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08822471B2;0421;1505540\",\"rsmi\":\"C1C[O:1][C:2]2(O1)[CH2:3][CH2:4][N:5]([c:6]1[n:7][cH:8][c:9]([Cl:10])[cH:11][n:12]1)[CH2:13][CH2:14]2>Cl.[Na+].O>[O:1]=[C:2]1[CH2:3][CH2:4][N:5]([c:6]2[n:7][cH:8][c:9]([Cl:10])[cH:11][n:12]2)[CH2:13][CH2:14]1\"}",
"molecule": {
"id": "b5fiyw90lq72qs2hhmu5h4mc",
"inchikey": "FESYZRGQGJLUGE-UHFFFAOYSA-N",
"smiles": "O=C1CCN(c2ncc(Cl)cn2)CC1"
},
"children": [
{
"id": "cmisc0088025n19ddga0mkwhl",
"routeId": "cmisc0087025h19ddd2i23ybd",
"moleculeId": "l42qfni7mu094olj9xff6fxy",
"parentId": "cmisc0088025m19ddf20zpzwc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08822471B2;0415;1505537\",\"rsmi\":\"Cl[c:5]1[n:4][cH:3][c:2]([Cl:1])[cH:17][n:16]1.[NH:6]1[CH2:7][CH2:8][C:9]2([CH2:10][CH2:11]1)[O:12][CH2:13][CH2:14][O:15]2>C1COCCO1.CCN(CC)CC.CN(C)C=O>[Cl:1][c:2]1[cH:3][n:4][c:5]([N:6]2[CH2:7][CH2:8][C:9]3([CH2:10][CH2:11]2)[O:12][CH2:13][CH2:14][O:15]3)[n:16][cH:17]1\"}",
"molecule": {
"id": "l42qfni7mu094olj9xff6fxy",
"inchikey": "UUTBEEDHYGODHX-UHFFFAOYSA-N",
"smiles": "Clc1cnc(N2CCC3(CC2)OCCO3)nc1"
},
"children": [
{
"id": "cmisc0088025o19ddqja58t6c",
"routeId": "cmisc0087025h19ddd2i23ybd",
"moleculeId": "hi56chcs2wy00ycuclaxvbfa",
"parentId": "cmisc0088025n19ddga0mkwhl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hi56chcs2wy00ycuclaxvbfa",
"inchikey": "KPKNTUUIEVXMOH-UHFFFAOYSA-N",
"smiles": "C1CC2(CCN1)OCCO2"
},
"children": []
},
{
"id": "cmisc0088025p19ddjz9v95wt",
"routeId": "cmisc0087025h19ddd2i23ybd",
"moleculeId": "aa9ghirmiciem91vdiq611if",
"parentId": "cmisc0088025n19ddga0mkwhl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "aa9ghirmiciem91vdiq611if",
"inchikey": "CEJAHXLRNZJPQH-UHFFFAOYSA-N",
"smiles": "Clc1cnc(Cl)nc1"
},
"children": []
}
]
}
]
}
]
}
]
}
}