Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ncccc23)c2ccccc12
InChiKey
HFSHWEYYKYUQQE-UHFFFAOYSA-N
Route Signature
5706fa8f07b99977760a63bb9dbe920a351d47931c1b378fe808640eadbc5e28
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_a71f3c06ceff9dc6d19fa0ce",
"signature": "5706fa8f07b99977760a63bb9dbe920a351d47931c1b378fe808640eadbc5e28",
"contentHash": "ff896cc4df14f1ca2f51e75b5c4eaa23e020d9d4f662d3b0148d48cffcdfb80e",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_d5b237fe97d312ae39c7ecf8",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-07565",
"moleculeId": "sa_28f66e49351413f33d12ecea",
"smiles": "Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ncccc23)c2ccccc12",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_28f66e49351413f33d12ecea",
"inchikey": "HFSHWEYYKYUQQE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ncccc23)c2ccccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3006",
"routeId": "sa_a71f3c06ceff9dc6d19fa0ce",
"moleculeId": "sa_28f66e49351413f33d12ecea",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_28f66e49351413f33d12ecea",
"inchikey": "HFSHWEYYKYUQQE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ncccc23)c2ccccc12"
},
"smiles": "Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ncccc23)c2ccccc12",
"reactionStepId": "sa_085dcbc39ee0fdddf8c7576e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130197026A1;0256;1402109\",\"rsmi\":\"Cl[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[c:31]2[c:26]1[cH:27][cH:28][cH:29][cH:30]2)=[O:7].[cH:8]1[c:9]([CH3:10])[n:11]([CH2:12][CH2:13][N:14]2[CH2:15][CH2:16][O:17][CH2:18][CH2:19]2)[c:20]2[n:21][cH:22][cH:23][cH:24][c:25]12>CC[Al+2].ClCCl.Cl.Cl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[c:8]2[c:9]([CH3:10])[n:11]([CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[c:20]3[n:21][cH:22][cH:23][cH:24][c:25]23)[c:26]2[cH:27][cH:28][cH:29][cH:30][c:31]12\"},\"mapped_reaction_smiles\":\"Cl[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[c:31]2[c:26]1[cH:27][cH:28][cH:29][cH:30]2)=[O:7].[cH:8]1[c:9]([CH3:10])[n:11]([CH2:12][CH2:13][N:14]2[CH2:15][CH2:16][O:17][CH2:18][CH2:19]2)[c:20]2[n:21][cH:22][cH:23][cH:24][c:25]12>CC[Al+2].ClCCl.Cl.Cl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[c:8]2[c:9]([CH3:10])[n:11]([CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[c:20]3[n:21][cH:22][cH:23][cH:24][c:25]23)[c:26]2[cH:27][cH:28][cH:29][cH:30][c:31]12\"}",
"reactionStep": {
"id": "sa_085dcbc39ee0fdddf8c7576e",
"reactionHash": "f3ed7eba433e535f86023ebbeeea7e0840a5764b91ed341467e5d928031ac9d5"
},
"children": [
{
"id": "3007",
"routeId": "sa_a71f3c06ceff9dc6d19fa0ce",
"moleculeId": "sa_a1b40cdff050c1116d86a9c2",
"parentId": "3006",
"isLeaf": false,
"molecule": {
"id": "sa_a1b40cdff050c1116d86a9c2",
"inchikey": "IXGMHYHWSPDNNS-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)Cl)c2ccccc12"
},
"smiles": "Cc1ccc(C(=O)Cl)c2ccccc12",
"reactionStepId": "sa_1be9fb7fe2f8440f02059f4f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130197026A1;0243;1402102\",\"rsmi\":\"O=S(Cl)[Cl:8].O[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[c:14]2[c:9]1[cH:10][cH:11][cH:12][cH:13]2)=[O:7]>ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[Cl:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]12\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:8].O[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[c:14]2[c:9]1[cH:10][cH:11][cH:12][cH:13]2)=[O:7]>ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[Cl:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]12\"}",
"reactionStep": {
"id": "sa_1be9fb7fe2f8440f02059f4f",
"reactionHash": "99bd442f62c5ae4ffbf5c3da570c110a28173a544b46474c5204c4b13f7d05fc"
},
"children": [
{
"id": "3008",
"routeId": "sa_a71f3c06ceff9dc6d19fa0ce",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "3007",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3009",
"routeId": "sa_a71f3c06ceff9dc6d19fa0ce",
"moleculeId": "sa_380481bf449e83e7ba5d553c",
"parentId": "3007",
"isLeaf": true,
"molecule": {
"id": "sa_380481bf449e83e7ba5d553c",
"inchikey": "SIVYRLBDAPKADZ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)O)c2ccccc12"
},
"smiles": "Cc1ccc(C(=O)O)c2ccccc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3010",
"routeId": "sa_a71f3c06ceff9dc6d19fa0ce",
"moleculeId": "sa_51b40a793d8380c5ad3174c5",
"parentId": "3006",
"isLeaf": false,
"molecule": {
"id": "sa_51b40a793d8380c5ad3174c5",
"inchikey": "QUDUSSTUCUCWPJ-UHFFFAOYSA-N",
"smiles": "Cc1cc2cccnc2n1CCN1CCOCC1"
},
"smiles": "Cc1cc2cccnc2n1CCN1CCOCC1",
"reactionStepId": "sa_41f8d351dd7df1869bfb2d26",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130197026A1;0255;1402108\",\"rsmi\":\"Cl[CH2:11][CH2:12][N:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1.[CH3:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][cH:7][n:8][c:9]2[nH:10]1>CS(C)=O.Cl.[K+].O>[CH3:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][cH:7][n:8][c:9]2[n:10]1[CH2:11][CH2:12][N:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:11][CH2:12][N:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1.[CH3:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][cH:7][n:8][c:9]2[nH:10]1>CS(C)=O.Cl.[K+].O>[CH3:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][cH:7][n:8][c:9]2[n:10]1[CH2:11][CH2:12][N:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1\"}",
"reactionStep": {
"id": "sa_41f8d351dd7df1869bfb2d26",
"reactionHash": "b3ce337a750d62798dd87ff1539de18aad0596fe90c7facb8214bda00f31a6bc"
},
"children": [
{
"id": "3011",
"routeId": "sa_a71f3c06ceff9dc6d19fa0ce",
"moleculeId": "sa_04f326c826d4dca818319b91",
"parentId": "3010",
"isLeaf": true,
"molecule": {
"id": "sa_04f326c826d4dca818319b91",
"inchikey": "XDHFUUVUHNOJEW-UHFFFAOYSA-N",
"smiles": "Cc1cc2cccnc2[nH]1"
},
"smiles": "Cc1cc2cccnc2[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3012",
"routeId": "sa_a71f3c06ceff9dc6d19fa0ce",
"moleculeId": "sa_2149b9a1b3b901f33a2b11f5",
"parentId": "3010",
"isLeaf": true,
"molecule": {
"id": "sa_2149b9a1b3b901f33a2b11f5",
"inchikey": "ZAPMTSHEXFEPSD-UHFFFAOYSA-N",
"smiles": "ClCCN1CCOCC1"
},
"smiles": "ClCCN1CCOCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}