Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1ccc2c(Nc3cc(C)ccc3Sc3ccc(OS(=O)(=O)C(C)C)cc3)ccnc2n1
InChiKey
YVSPRPUGHXBMBA-UHFFFAOYSA-N
Route Content Hash
5307c47ac3730187c1905229ae282a121f2b8c88ebde77b0f72a7635cc4a7d8d
Route Signature
10d00fd3ff80fcdd9607e8612b615b133dd870117838bbbbd22233daf89d5078
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": "cmisc082701yh5idd3lhm9777",
"signature": "10d00fd3ff80fcdd9607e8612b615b133dd870117838bbbbd22233daf89d5078",
"contentHash": "5307c47ac3730187c1905229ae282a121f2b8c88ebde77b0f72a7635cc4a7d8d",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc082701yg5idd306cmyoj",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02126",
"moleculeId": "gumyewp807dw31d45vz9w1hd",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "gumyewp807dw31d45vz9w1hd",
"inchikey": "YVSPRPUGHXBMBA-UHFFFAOYSA-N",
"smiles": "CCCc1ccc2c(Nc3cc(C)ccc3Sc3ccc(OS(=O)(=O)C(C)C)cc3)ccnc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc082801yi5iddergdvw2u",
"routeId": "cmisc082701yh5idd3lhm9777",
"moleculeId": "gumyewp807dw31d45vz9w1hd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070232645A1;0555;503522\",\"rsmi\":\"Cl[S:18](=[O:19])(=[O:20])[CH:21]([CH3:22])[CH3:23].[CH3:1][CH2:2][CH2:3][c:4]1[cH:5][cH:6][c:7]2[c:8]([NH:9][c:10]3[c:11]([S:12][c:13]4[cH:14][cH:15][c:16]([OH:17])[cH:24][cH:25]4)[cH:26][cH:27][c:28]([CH3:29])[cH:30]3)[cH:31][cH:32][n:33][c:34]2[n:35]1>CCN(C(C)C)C(C)C.CN(C)c1ccncc1.ClCCl>[CH3:1][CH2:2][CH2:3][c:4]1[cH:5][cH:6][c:7]2[c:8]([NH:9][c:10]3[c:11]([S:12][c:13]4[cH:14][cH:15][c:16]([O:17][S:18](=[O:19])(=[O:20])[CH:21]([CH3:22])[CH3:23])[cH:24][cH:25]4)[cH:26][cH:27][c:28]([CH3:29])[cH:30]3)[cH:31][cH:32][n:33][c:34]2[n:35]1\"}",
"molecule": {
"id": "gumyewp807dw31d45vz9w1hd",
"inchikey": "YVSPRPUGHXBMBA-UHFFFAOYSA-N",
"smiles": "CCCc1ccc2c(Nc3cc(C)ccc3Sc3ccc(OS(=O)(=O)C(C)C)cc3)ccnc2n1"
},
"children": [
{
"id": "cmisc082801yj5iddj1t2frxy",
"routeId": "cmisc082701yh5idd3lhm9777",
"moleculeId": "rhovq7x2d6cngp318lpz9jfq",
"parentId": "cmisc082801yi5iddergdvw2u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rhovq7x2d6cngp318lpz9jfq",
"inchikey": "DRINJBFRTLBHNF-UHFFFAOYSA-N",
"smiles": "CC(C)S(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc082801yk5idd94e8x0tn",
"routeId": "cmisc082701yh5idd3lhm9777",
"moleculeId": "d6neaftx58xg1zgmqiinksom",
"parentId": "cmisc082801yi5iddergdvw2u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070232645A1;0360;503414\",\"rsmi\":\"Cl[c:8]1[c:7]2[cH:6][cH:5][c:4]([CH2:3][CH2:2][CH3:1])[n:29][c:28]2[n:27][cH:26][cH:25]1.[NH2:9][c:10]1[c:11]([S:12][c:13]2[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]2)[cH:20][cH:21][c:22]([CH3:23])[cH:24]1>>[CH3:1][CH2:2][CH2:3][c:4]1[cH:5][cH:6][c:7]2[c:8]([NH:9][c:10]3[c:11]([S:12][c:13]4[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]4)[cH:20][cH:21][c:22]([CH3:23])[cH:24]3)[cH:25][cH:26][n:27][c:28]2[n:29]1\"}",
"molecule": {
"id": "d6neaftx58xg1zgmqiinksom",
"inchikey": "UTVQHABNDQZJBW-UHFFFAOYSA-N",
"smiles": "CCCc1ccc2c(Nc3cc(C)ccc3Sc3ccc(O)cc3)ccnc2n1"
},
"children": [
{
"id": "cmisc082801yl5iddmwuv9cvt",
"routeId": "cmisc082701yh5idd3lhm9777",
"moleculeId": "d0b7bjvmzyfvgq6tem7nic7w",
"parentId": "cmisc082801yk5idd94e8x0tn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070232645A1;0346;503400\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:11].O[c:10]1[cH:9][cH:8][n:7][c:6]2[n:5][c:4]([CH2:3][CH2:2][CH3:1])[cH:14][cH:13][c:12]21>>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[n:7][cH:8][cH:9][c:10]([Cl:11])[c:12]2[cH:13][cH:14]1\"}",
"molecule": {
"id": "d0b7bjvmzyfvgq6tem7nic7w",
"inchikey": "GQFSHEYZOPDVLI-UHFFFAOYSA-N",
"smiles": "CCCc1ccc2c(Cl)ccnc2n1"
},
"children": [
{
"id": "cmisc082901yn5idd6j62hl5m",
"routeId": "cmisc082701yh5idd3lhm9777",
"moleculeId": "mc2gjoww5tf7p0gx0cuzyqai",
"parentId": "cmisc082801yl5iddmwuv9cvt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mc2gjoww5tf7p0gx0cuzyqai",
"inchikey": "DZBWXTCGVMUFLG-UHFFFAOYSA-N",
"smiles": "CCCc1ccc2c(O)ccnc2n1"
},
"children": []
},
{
"id": "cmisc082901yo5idd9n6stspb",
"routeId": "cmisc082701yh5idd3lhm9777",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc082801yl5iddmwuv9cvt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc082801ym5idd972mcq3q",
"routeId": "cmisc082701yh5idd3lhm9777",
"moleculeId": "z7wvoztvq40gp5ilbp907duc",
"parentId": "cmisc082801yk5idd94e8x0tn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070232645A1;0357;503411\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[cH:3][c:2]([CH3:1])[cH:16][cH:15][c:6]1[S:7][c:8]1[cH:9][cH:10][c:11]([OH:12])[cH:13][cH:14]1>Cl[Sn]Cl>[CH3:1][c:2]1[cH:3][c:4]([NH2:5])[c:6]([S:7][c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:13][cH:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "z7wvoztvq40gp5ilbp907duc",
"inchikey": "PMDFJLAFCFCFAJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Sc2ccc(O)cc2)c(N)c1"
},
"children": [
{
"id": "cmisc082901yp5iddrbx4je9e",
"routeId": "cmisc082701yh5idd3lhm9777",
"moleculeId": "w609mrvf5thjm9qjinbtjqci",
"parentId": "cmisc082801ym5idd972mcq3q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070232645A1;0356;503410\",\"rsmi\":\"O=S(=O)(O[c:8]1[c:4]([N+:5](=[O:6])[O-:7])[cH:3][c:2]([CH3:1])[cH:18][cH:17]1)C(F)(F)F.[SH:9][c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:15][cH:16]1>CCO.O=C(O)O.[Na+].[Na+]>[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8]([S:9][c:10]2[cH:11][cH:12][c:13]([OH:14])[cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "w609mrvf5thjm9qjinbtjqci",
"inchikey": "IBSCDNKYLXTSCJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Sc2ccc(O)cc2)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc082901yq5iddoxhx2eov",
"routeId": "cmisc082701yh5idd3lhm9777",
"moleculeId": "vvu8unp28h90wq6uxwrph8vm",
"parentId": "cmisc082901yp5iddrbx4je9e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vvu8unp28h90wq6uxwrph8vm",
"inchikey": "PJUPDNUBFUXJEN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1"
},
"children": []
},
{
"id": "cmisc082901yr5iddca0zl0y6",
"routeId": "cmisc082701yh5idd3lhm9777",
"moleculeId": "j8jhp78oqgur24397n5fjd3o",
"parentId": "cmisc082901yp5iddrbx4je9e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j8jhp78oqgur24397n5fjd3o",
"inchikey": "BXAVKNRWVKUTLY-UHFFFAOYSA-N",
"smiles": "Oc1ccc(S)cc1"
},
"children": []
}
]
}
]
}
]
}
]
}
}