Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNc1ccc(C2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1
InChiKey
MPHKWUBLVAYZKB-UHFFFAOYSA-N
Route Content Hash
6125df845d423b6ea702257a686042b6ac6dd04da25939efe831e9fdfebfafd1
Route Signature
72f7afd0ebf9aaf487f7dd39be36ff923ac250323202e6ed79d6afa38b36ebb1
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": "cmisc0089025s19ddicua5l3u",
"signature": "72f7afd0ebf9aaf487f7dd39be36ff923ac250323202e6ed79d6afa38b36ebb1",
"contentHash": "6125df845d423b6ea702257a686042b6ac6dd04da25939efe831e9fdfebfafd1",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0089025r19ddq4zax9hd",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03460",
"moleculeId": "xf50b0d3jbk1cvecxnfb8brp",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xf50b0d3jbk1cvecxnfb8brp",
"inchikey": "MPHKWUBLVAYZKB-UHFFFAOYSA-N",
"smiles": "CCNc1ccc(C2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0089025t19dda7x61d93",
"routeId": "cmisc0089025s19ddicua5l3u",
"moleculeId": "xf50b0d3jbk1cvecxnfb8brp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07592457B2;0182;926693\",\"rsmi\":\"O=[CH:2][CH3:1].[NH2:3][c:4]1[cH:5][cH:6][c:7]([C:8]2([CH3:9])[C:10](=[O:11])[NH:12][c:13]3[cH:14][c:15]([Cl:16])[cH:17][c:18]([Cl:19])[c:20]3[C:21]2=[O:22])[cH:23][cH:24]1>[Na]>[CH3:1][CH2:2][NH:3][c:4]1[cH:5][cH:6][c:7]([C:8]2([CH3:9])[C:10](=[O:11])[NH:12][c:13]3[cH:14][c:15]([Cl:16])[cH:17][c:18]([Cl:19])[c:20]3[C:21]2=[O:22])[cH:23][cH:24]1\"}",
"molecule": {
"id": "xf50b0d3jbk1cvecxnfb8brp",
"inchikey": "MPHKWUBLVAYZKB-UHFFFAOYSA-N",
"smiles": "CCNc1ccc(C2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1"
},
"children": [
{
"id": "cmisc0089025u19dddok48fei",
"routeId": "cmisc0089025s19ddicua5l3u",
"moleculeId": "qr3e62orfjlvet3hs8g0oxl9",
"parentId": "cmisc0089025t19dda7x61d93",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07592457B2;0155;926674\",\"rsmi\":\"O=[N+:7]([O-])[c:6]1[cH:5][cH:4][c:3]([C:2]2([CH3:1])[C:10](=[O:11])[NH:12][c:13]3[cH:14][c:15]([Cl:16])[cH:17][c:18]([Cl:19])[c:20]3[C:21]2=[O:22])[cH:9][cH:8]1>CO>[CH3:1][C:2]1([c:3]2[cH:4][cH:5][c:6]([NH2:7])[cH:8][cH:9]2)[C:10](=[O:11])[NH:12][c:13]2[cH:14][c:15]([Cl:16])[cH:17][c:18]([Cl:19])[c:20]2[C:21]1=[O:22]\"}",
"molecule": {
"id": "qr3e62orfjlvet3hs8g0oxl9",
"inchikey": "ZXMBMQDHWDFNAO-UHFFFAOYSA-N",
"smiles": "CC1(c2ccc(N)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O"
},
"children": [
{
"id": "cmisc008a025w19ddde3vvxzk",
"routeId": "cmisc0089025s19ddicua5l3u",
"moleculeId": "y709zphtpn6ev1c35vbfqe2u",
"parentId": "cmisc0089025u19dddok48fei",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07592457B2;0154;926673\",\"rsmi\":\"CO[C:23]([c:22]1[c:15]([NH:14][C:12]([CH:2]([CH3:1])[c:3]2[cH:4][cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11]2)=[O:13])[cH:16][c:17]([Cl:18])[cH:19][c:20]1[Cl:21])=[O:24]>C1CCOC1.[HH].[Na+]>[CH3:1][C:2]1([c:3]2[cH:4][cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11]2)[C:12](=[O:13])[NH:14][c:15]2[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[c:22]2[C:23]1=[O:24]\"}",
"molecule": {
"id": "y709zphtpn6ev1c35vbfqe2u",
"inchikey": "ODNSDCXUXSTFHQ-UHFFFAOYSA-N",
"smiles": "CC1(c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O"
},
"children": [
{
"id": "cmisc008a025x19dd2n0gm8b0",
"routeId": "cmisc0089025s19ddicua5l3u",
"moleculeId": "xjyazm24h5i8t0rpx4bl8psg",
"parentId": "cmisc008a025w19ddde3vvxzk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07592457B2;0131;926657\",\"rsmi\":\"O[C:8](=[O:9])[CH:10]([CH3:11])[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:21][c:22]([Cl:23])[cH:24][c:25]1[Cl:26]>CCOC(C)=O.CCOCC.O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][C:8](=[O:9])[CH:10]([CH3:11])[c:12]2[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]2)[cH:21][c:22]([Cl:23])[cH:24][c:25]1[Cl:26]\"}",
"molecule": {
"id": "xjyazm24h5i8t0rpx4bl8psg",
"inchikey": "NPWXHACVLJYDHE-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Cl)cc(Cl)cc1NC(=O)C(C)c1ccc([N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisc008a025y19dd5uu5jjpf",
"routeId": "cmisc0089025s19ddicua5l3u",
"moleculeId": "ybozdmq1nu0u7er3k9s6h8p5",
"parentId": "cmisc008a025x19dd2n0gm8b0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ybozdmq1nu0u7er3k9s6h8p5",
"inchikey": "RBSRRICSXWXMRC-UHFFFAOYSA-N",
"smiles": "CC(C(=O)O)c1ccc([N+](=O)[O-])cc1"
},
"children": []
},
{
"id": "cmisc008a025z19ddrdn2hr1b",
"routeId": "cmisc0089025s19ddicua5l3u",
"moleculeId": "y9gri604rljxfvkhdxfq7koe",
"parentId": "cmisc008a025x19dd2n0gm8b0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y9gri604rljxfvkhdxfq7koe",
"inchikey": "HPOHZHUZBACNRH-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(N)cc(Cl)cc1Cl"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc008a025v19dd7uv0dwn9",
"routeId": "cmisc0089025s19ddicua5l3u",
"moleculeId": "su6p7am00rgrs9xw0d63hssu",
"parentId": "cmisc0089025t19dda7x61d93",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "su6p7am00rgrs9xw0d63hssu",
"inchikey": "IKHGUXGNUITLKF-UHFFFAOYSA-N",
"smiles": "CC=O"
},
"children": []
}
]
}
}