Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3oc(C(=O)O)cc(=O)c3c2)cc1
InChiKey
HVAARCQUJSPZHZ-UHFFFAOYSA-N
Route Content Hash
8a5ea70aa53e9839752edc44ae8e2a4afd82bc6a74b29e975f857263783805a2
Route Signature
dce27091bda902d84a99ed7d71a00d39c908cd7d755c3cb94c4ccf0d5944dc1b
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07we01cu5iddpoql2r71",
"signature": "dce27091bda902d84a99ed7d71a00d39c908cd7d755c3cb94c4ccf0d5944dc1b",
"contentHash": "8a5ea70aa53e9839752edc44ae8e2a4afd82bc6a74b29e975f857263783805a2",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07we01ct5iddvsmpvvbm",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01371",
"moleculeId": "brwou0syvyfxk9ya1r7r2rh1",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "brwou0syvyfxk9ya1r7r2rh1",
"inchikey": "HVAARCQUJSPZHZ-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3oc(C(=O)O)cc(=O)c3c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07we01cv5iddrhdhcae4",
"routeId": "cmisc07we01cu5iddpoql2r71",
"moleculeId": "brwou0syvyfxk9ya1r7r2rh1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249179A1;0508;950293\",\"rsmi\":\"CC[O:20][C:18]([c:17]1[o:16][c:15]2[cH:14][cH:13][c:12](-[c:11]3[cH:10][cH:9][c:8]([O:7][CH2:6][c:5]4[c:4]([CH:2]([CH3:1])[CH3:3])[o:38][n:37][c:28]4-[c:29]4[c:30]([Cl:31])[cH:32][cH:33][cH:34][c:35]4[Cl:36])[cH:27][cH:26]3)[cH:25][c:24]2[c:22](=[O:23])[cH:21]1)=[O:19]>C1CCOC1.CCO.ClCCl.O=C(O)O.[Na+]>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]([CH2:6][O:7][c:8]2[cH:9][cH:10][c:11](-[c:12]3[cH:13][cH:14][c:15]4[o:16][c:17]([C:18](=[O:19])[OH:20])[cH:21][c:22](=[O:23])[c:24]4[cH:25]3)[cH:26][cH:27]2)[c:28](-[c:29]2[c:30]([Cl:31])[cH:32][cH:33][cH:34][c:35]2[Cl:36])[n:37][o:38]1\"}",
"molecule": {
"id": "brwou0syvyfxk9ya1r7r2rh1",
"inchikey": "HVAARCQUJSPZHZ-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3oc(C(=O)O)cc(=O)c3c2)cc1"
},
"children": [
{
"id": "cmisc07wf01cw5iddhd0yhkj4",
"routeId": "cmisc07we01cu5iddpoql2r71",
"moleculeId": "p78j2k9zogljcd0kiwpqwq8i",
"parentId": "cmisc07we01cv5iddrhdhcae4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249179A1;0506;950292\",\"rsmi\":\"Cl[CH2:18][c:19]1[c:20]([CH:21]([CH3:22])[CH3:23])[o:24][n:25][c:26]1-[c:27]1[c:28]([Cl:29])[cH:30][cH:31][cH:32][c:33]1[Cl:34].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](=[O:9])[c:10]2[cH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([OH:17])[cH:35][cH:36]3)[cH:37][cH:38][c:39]2[o:40]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](=[O:9])[c:10]2[cH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]4[c:20]([CH:21]([CH3:22])[CH3:23])[o:24][n:25][c:26]4-[c:27]4[c:28]([Cl:29])[cH:30][cH:31][cH:32][c:33]4[Cl:34])[cH:35][cH:36]3)[cH:37][cH:38][c:39]2[o:40]1\"}",
"molecule": {
"id": "p78j2k9zogljcd0kiwpqwq8i",
"inchikey": "SFXQJCOQAWQQTB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(=O)c2cc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)ccc2o1"
},
"children": [
{
"id": "cmisc07wf01cx5idd8fl78jo0",
"routeId": "cmisc07we01cu5iddpoql2r71",
"moleculeId": "odbidd3vecd6c43e04yq6mj3",
"parentId": "cmisc07wf01cw5iddhd0yhkj4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249179A1;0384;950243\",\"rsmi\":\"O=S(Cl)[Cl:7].O[CH2:6][c:5]1[c:4]([CH:2]([CH3:1])[CH3:3])[o:18][n:17][c:8]1-[c:9]1[c:10]([Cl:11])[cH:12][cH:13][cH:14][c:15]1[Cl:16]>ClCCl.c1ccc2[nH]nnc2c1>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]([CH2:6][Cl:7])[c:8](-[c:9]2[c:10]([Cl:11])[cH:12][cH:13][cH:14][c:15]2[Cl:16])[n:17][o:18]1\"}",
"molecule": {
"id": "odbidd3vecd6c43e04yq6mj3",
"inchikey": "JMDLBQMKBBJSKK-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CCl"
},
"children": [
{
"id": "cmisc07wf01cz5iddr5qlqjsy",
"routeId": "cmisc07we01cu5iddpoql2r71",
"moleculeId": "q8czeroe32q87eymkzgczcs5",
"parentId": "cmisc07wf01cx5idd8fl78jo0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8czeroe32q87eymkzgczcs5",
"inchikey": "QKFSDLYZZTWMQG-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CO"
},
"children": []
},
{
"id": "cmisc07wf01d05iddn80ecuwt",
"routeId": "cmisc07we01cu5iddpoql2r71",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc07wf01cx5idd8fl78jo0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc07wf01cy5iddt4gxeob9",
"routeId": "cmisc07we01cu5iddpoql2r71",
"moleculeId": "z5e20z8zt42d6xjolhgbb19a",
"parentId": "cmisc07wf01cw5iddhd0yhkj4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249179A1;0502;950290\",\"rsmi\":\"I[c:12]1[cH:11][c:10]2[c:8](=[O:9])[cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[o:23][c:22]2[cH:21][cH:20]1.OB(O)[c:13]1[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]1>COCCOC.O=P(O)(O)O.[K+].[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](=[O:9])[c:10]2[cH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]3)[cH:20][cH:21][c:22]2[o:23]1\"}",
"molecule": {
"id": "z5e20z8zt42d6xjolhgbb19a",
"inchikey": "HQIORKQMMGZTCO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(=O)c2cc(-c3ccc(O)cc3)ccc2o1"
},
"children": [
{
"id": "cmisc07wf01d15iddt3bluds7",
"routeId": "cmisc07we01cu5iddpoql2r71",
"moleculeId": "vpcqiwklvr8978kkxcv6f6ms",
"parentId": "cmisc07wf01cy5iddt4gxeob9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vpcqiwklvr8978kkxcv6f6ms",
"inchikey": "HUJFMOAXSPSGDU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(=O)c2cc(I)ccc2o1"
},
"children": []
},
{
"id": "cmisc07wf01d25iddygu80m15",
"routeId": "cmisc07we01cu5iddpoql2r71",
"moleculeId": "nb9f1yv56pehrx90hh4pqinq",
"parentId": "cmisc07wf01cy5iddt4gxeob9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nb9f1yv56pehrx90hh4pqinq",
"inchikey": "COIQUVGFTILYGA-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(O)cc1"
},
"children": []
}
]
}
]
}
]
}
}