Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(C=Cc1cccc(S(=O)(=O)Nc2ccc3ccccc3c2)c1)NO
InChiKey
BKKMZZVBIRDWTI-UHFFFAOYSA-N
Route Content Hash
8d48957ac6064c1bcb9c517939fa94cb5a5b415b3a6d6caba8ba8bc52585518f
Route Signature
cdec113f1bf9b2df053097060cd425ac9484a2dedc57bc8681c9379ffccacf51
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0any02vx7qdd6lbkehp0",
"signature": "cdec113f1bf9b2df053097060cd425ac9484a2dedc57bc8681c9379ffccacf51",
"contentHash": "8d48957ac6064c1bcb9c517939fa94cb5a5b415b3a6d6caba8ba8bc52585518f",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0any02vw7qdd19d8e7kb",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02108",
"moleculeId": "r27rsuptpz92vj6e6sqruima",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "r27rsuptpz92vj6e6sqruima",
"inchikey": "BKKMZZVBIRDWTI-UHFFFAOYSA-N",
"smiles": "O=C(C=Cc1cccc(S(=O)(=O)Nc2ccc3ccccc3c2)c1)NO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0anz02vy7qddak5mgvha",
"routeId": "cmisc0any02vx7qdd6lbkehp0",
"moleculeId": "r27rsuptpz92vj6e6sqruima",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080161401A1;1100;587950\",\"rsmi\":\"Cl[C:2](=[O:1])[CH:3]=[CH:4][c:5]1[cH:6][c:7]([S:8](=[O:9])(=[O:10])[NH:11][c:12]2[cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[cH:20][cH:21]2)[cH:22][cH:23][cH:24]1.[NH2:25][OH:26]>C1CCOC1.Cl.O=C(O)O.[Na+]>[O:1]=[C:2]([CH:3]=[CH:4][c:5]1[cH:6][c:7]([S:8](=[O:9])(=[O:10])[NH:11][c:12]2[cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[cH:20][cH:21]2)[cH:22][cH:23][cH:24]1)[NH:25][OH:26]\"}",
"molecule": {
"id": "r27rsuptpz92vj6e6sqruima",
"inchikey": "BKKMZZVBIRDWTI-UHFFFAOYSA-N",
"smiles": "O=C(C=Cc1cccc(S(=O)(=O)Nc2ccc3ccccc3c2)c1)NO"
},
"children": [
{
"id": "cmisc0anz02vz7qdd5z885dll",
"routeId": "cmisc0any02vx7qdd6lbkehp0",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0anz02vy7qddak5mgvha",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
},
{
"id": "cmisc0anz02w07qddnwrdjbes",
"routeId": "cmisc0any02vx7qdd6lbkehp0",
"moleculeId": "coz4jqzijo2hfksju02pg5zc",
"parentId": "cmisc0anz02vy7qddak5mgvha",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080161401A1;1098;587949\",\"rsmi\":\"ClC[Cl:3].O[C:2](=[O:1])[CH:4]=[CH:5][c:6]1[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[cH:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[cH:21][cH:22]2)[cH:23][cH:24][cH:25]1>CN(C)C=O>[O:1]=[C:2]([Cl:3])[CH:4]=[CH:5][c:6]1[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[cH:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[cH:21][cH:22]2)[cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "coz4jqzijo2hfksju02pg5zc",
"inchikey": "BKBPPWCYPNRQPB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C=Cc1cccc(S(=O)(=O)Nc2ccc3ccccc3c2)c1"
},
"children": [
{
"id": "cmisc0anz02w17qddgguzgs6b",
"routeId": "cmisc0any02vx7qdd6lbkehp0",
"moleculeId": "zurmxuwx4wooridmxqy4luwc",
"parentId": "cmisc0anz02w07qddnwrdjbes",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zurmxuwx4wooridmxqy4luwc",
"inchikey": "YMWUJEATGCHHMB-UHFFFAOYSA-N",
"smiles": "ClCCl"
},
"children": []
},
{
"id": "cmisc0anz02w27qddogb987zd",
"routeId": "cmisc0any02vx7qdd6lbkehp0",
"moleculeId": "x6yf87yfiunpoa8f4y6uvw0j",
"parentId": "cmisc0anz02w07qddnwrdjbes",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080161401A1;1096;587948\",\"rsmi\":\"C[O:3][C:2](=[O:1])[CH:4]=[CH:5][c:6]1[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[cH:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[cH:21][cH:22]2)[cH:23][cH:24][cH:25]1>CO>[O:1]=[C:2]([OH:3])[CH:4]=[CH:5][c:6]1[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[cH:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[cH:21][cH:22]2)[cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "x6yf87yfiunpoa8f4y6uvw0j",
"inchikey": "HVNZVOXOWFYMPL-UHFFFAOYSA-N",
"smiles": "O=C(O)C=Cc1cccc(S(=O)(=O)Nc2ccc3ccccc3c2)c1"
},
"children": [
{
"id": "cmisc0ao002w37qddbqtybyil",
"routeId": "cmisc0any02vx7qdd6lbkehp0",
"moleculeId": "oe42u5lgd2m1fbflf6fmspw3",
"parentId": "cmisc0anz02w27qddogb987zd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080161401A1;1094;587947\",\"rsmi\":\"Cl[S:10]([c:9]1[cH:8][c:7]([CH:6]=[CH:5][C:3]([O:2][CH3:1])=[O:4])[cH:26][cH:25][cH:24]1)(=[O:11])=[O:12].[NH2:13][c:14]1[cH:15][c:16]2[cH:17][cH:18][cH:19][cH:20][c:21]2[cH:22][cH:23]1>C1COCCO1.O.O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]=[CH:6][c:7]1[cH:8][c:9]([S:10](=[O:11])(=[O:12])[NH:13][c:14]2[cH:15][c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]3[cH:22][cH:23]2)[cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "oe42u5lgd2m1fbflf6fmspw3",
"inchikey": "VQWOIQLORXEPCZ-UHFFFAOYSA-N",
"smiles": "COC(=O)C=Cc1cccc(S(=O)(=O)Nc2ccc3ccccc3c2)c1"
},
"children": [
{
"id": "cmisc0ao002w47qddhfarcs95",
"routeId": "cmisc0any02vx7qdd6lbkehp0",
"moleculeId": "ilh6s6l86a86r0uk654sxluk",
"parentId": "cmisc0ao002w37qddbqtybyil",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080161401A1;0882;587915\",\"rsmi\":\"O=S(Cl)[Cl:13].O[S:10]([c:9]1[cH:8][c:7]([CH:6]=[CH:5][C:3]([O:2][CH3:1])=[O:4])[cH:16][cH:15][cH:14]1)(=[O:11])=[O:12]>CN(C)C=O.[Na]>[CH3:1][O:2][C:3](=[O:4])[CH:5]=[CH:6][c:7]1[cH:8][c:9]([S:10](=[O:11])(=[O:12])[Cl:13])[cH:14][cH:15][cH:16]1\"}",
"molecule": {
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"inchikey": "IRLXDBWFFKLKOD-UHFFFAOYSA-N",
"smiles": "COC(=O)C=Cc1cccc(S(=O)(=O)Cl)c1"
},
"children": [
{
"id": "cmisc0ao002w67qdd8rhk2w9l",
"routeId": "cmisc0any02vx7qdd6lbkehp0",
"moleculeId": "yzmla7oush8r84qdfc0lyjzi",
"parentId": "cmisc0ao002w47qddhfarcs95",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yzmla7oush8r84qdfc0lyjzi",
"inchikey": "XWCZKNNOWDHUEC-UHFFFAOYSA-N",
"smiles": "COC(=O)C=Cc1cccc(S(=O)(=O)O)c1"
},
"children": []
},
{
"id": "cmisc0ao002w77qddsmv4jhaw",
"routeId": "cmisc0any02vx7qdd6lbkehp0",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0ao002w47qddhfarcs95",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0ao002w57qddcz6kanl2",
"routeId": "cmisc0any02vx7qdd6lbkehp0",
"moleculeId": "xzcmixxsreagabnnv9xxc6r9",
"parentId": "cmisc0ao002w37qddbqtybyil",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xzcmixxsreagabnnv9xxc6r9",
"inchikey": "JBIJLHTVPXGSAM-UHFFFAOYSA-N",
"smiles": "Nc1ccc2ccccc2c1"
},
"children": []
}
]
}
]
}
]
}
]
}
}