Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=C(c1cc(C)c(NC(=O)c2cccc(NC(=O)c3ccccc3C)c2)c(C)c1)C(F)(F)F
InChiKey
FYJHXNSFRZIXNW-UHFFFAOYSA-N
Route Content Hash
c266411268a0e80755fd3f4061367f68b89823489889358a9c3fd5205fc1a924
Route Signature
ceb5d2725f5e360c280e3bb160fe0483073d520a2b7fcedc9a5061e69c21313c
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": "cmisbzwr600ayzfddi5a71342",
"signature": "ceb5d2725f5e360c280e3bb160fe0483073d520a2b7fcedc9a5061e69c21313c",
"contentHash": "c266411268a0e80755fd3f4061367f68b89823489889358a9c3fd5205fc1a924",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwr600axzfddxka67f5i",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-03793",
"moleculeId": "yw1vlry8fh0xn6o3ds80dd67",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yw1vlry8fh0xn6o3ds80dd67",
"inchikey": "FYJHXNSFRZIXNW-UHFFFAOYSA-N",
"smiles": "C=C(c1cc(C)c(NC(=O)c2cccc(NC(=O)c3ccccc3C)c2)c(C)c1)C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwr700azzfddc93m4lnu",
"routeId": "cmisbzwr600ayzfddi5a71342",
"moleculeId": "yw1vlry8fh0xn6o3ds80dd67",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048652A1;0183;842524\",\"rsmi\":\"O[C:9](=[O:10])[c:11]1[cH:12][cH:13][cH:14][c:15]([NH:16][C:17](=[O:18])[c:19]2[c:20]([CH3:21])[cH:22][cH:23][cH:24][cH:25]2)[cH:26]1.[CH2:1]=[C:2]([c:3]1[cH:4][c:5]([CH3:6])[c:7]([NH2:8])[c:27]([CH3:28])[cH:29]1)[C:30]([F:31])([F:32])[F:33]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.O>[CH2:1]=[C:2]([c:3]1[cH:4][c:5]([CH3:6])[c:7]([NH:8][C:9](=[O:10])[c:11]2[cH:12][cH:13][cH:14][c:15]([NH:16][C:17](=[O:18])[c:19]3[c:20]([CH3:21])[cH:22][cH:23][cH:24][cH:25]3)[cH:26]2)[c:27]([CH3:28])[cH:29]1)[C:30]([F:31])([F:32])[F:33]\"}",
"molecule": {
"id": "yw1vlry8fh0xn6o3ds80dd67",
"inchikey": "FYJHXNSFRZIXNW-UHFFFAOYSA-N",
"smiles": "C=C(c1cc(C)c(NC(=O)c2cccc(NC(=O)c3ccccc3C)c2)c(C)c1)C(F)(F)F"
},
"children": [
{
"id": "cmisbzwr700b0zfdd10rktv44",
"routeId": "cmisbzwr600ayzfddi5a71342",
"moleculeId": "ap9lo35bv3za5xg6k2yzyeup",
"parentId": "cmisbzwr700azzfddc93m4lnu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048652A1;0172;842521\",\"rsmi\":\"Br[C:2](=[CH2:1])[C:12]([F:13])([F:14])[F:15].CC1(C)OB([c:3]2[cH:4][c:5]([CH3:6])[c:7]([NH2:8])[c:9]([CH3:10])[cH:11]2)OC1(C)C>C1CCOC1.COCCOC.Cl[Pd]Cl.[Na+].O.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH2:1]=[C:2]([c:3]1[cH:4][c:5]([CH3:6])[c:7]([NH2:8])[c:9]([CH3:10])[cH:11]1)[C:12]([F:13])([F:14])[F:15]\"}",
"molecule": {
"id": "ap9lo35bv3za5xg6k2yzyeup",
"inchikey": "KQMIKDHAHTVLBQ-UHFFFAOYSA-N",
"smiles": "C=C(c1cc(C)c(N)c(C)c1)C(F)(F)F"
},
"children": [
{
"id": "cmisbzwr800b2zfddzg5p7p6f",
"routeId": "cmisbzwr600ayzfddi5a71342",
"moleculeId": "ub5wi8h3dd4dx0tcrhvajlyh",
"parentId": "cmisbzwr700b0zfdd10rktv44",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ub5wi8h3dd4dx0tcrhvajlyh",
"inchikey": "QKBKGNDTLQFSEU-UHFFFAOYSA-N",
"smiles": "C=C(Br)C(F)(F)F"
},
"children": []
},
{
"id": "cmisbzwr800b3zfdd96450qnh",
"routeId": "cmisbzwr600ayzfddi5a71342",
"moleculeId": "zqpaftywv7n2e8x3h19ae8hy",
"parentId": "cmisbzwr700b0zfdd10rktv44",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048652A1;0169;842520\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[c:17]([NH2:18])[c:15]([CH3:16])[cH:14]1.CC1(C)OB([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[Fe+2].[K+]>[CH3:1][c:2]1[cH:3][c:4]([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)[cH:14][c:15]([CH3:16])[c:17]1[NH2:18]\"}",
"molecule": {
"id": "zqpaftywv7n2e8x3h19ae8hy",
"inchikey": "SBYDVNRAKVMVMG-UHFFFAOYSA-N",
"smiles": "Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1N"
},
"children": [
{
"id": "cmisbzwr800b5zfdd4n0e5hpj",
"routeId": "cmisbzwr600ayzfddi5a71342",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzwr800b3zfdd96450qnh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzwr900b6zfdds5shqw0a",
"routeId": "cmisbzwr600ayzfddi5a71342",
"moleculeId": "vjq01746w9dncr3ebnn92xnd",
"parentId": "cmisbzwr800b3zfdd96450qnh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vjq01746w9dncr3ebnn92xnd",
"inchikey": "QGLAYJCJLHNIGJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)cc(C)c1N"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwr800b1zfddxuuohfoz",
"routeId": "cmisbzwr600ayzfddi5a71342",
"moleculeId": "ufle2mqdm5p6nmshq589zjxa",
"parentId": "cmisbzwr700azzfddc93m4lnu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048652A1;0179;842523\",\"rsmi\":\"C[O:14][C:12]([c:11]1[cH:10][cH:9][cH:8][c:7]([NH:6][C:4]([c:3]2[c:2]([CH3:1])[cH:19][cH:18][cH:17][cH:16]2)=[O:5])[cH:15]1)=[O:13]>C1CCOC1.O.O.[Li+].O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[cH:8][cH:9][cH:10][c:11]([C:12](=[O:13])[OH:14])[cH:15]2)[cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "ufle2mqdm5p6nmshq589zjxa",
"inchikey": "RTOUUPJMPMOWLJ-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1C(=O)Nc1cccc(C(=O)O)c1"
},
"children": [
{
"id": "cmisbzwr800b4zfdd3h3hdcm4",
"routeId": "cmisbzwr600ayzfddi5a71342",
"moleculeId": "k3h314ueh8jsqqfcnt0lkl43",
"parentId": "cmisbzwr800b1zfddxuuohfoz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048652A1;0175;842522\",\"rsmi\":\"Cl[C:9](=[O:10])[c:11]1[c:12]([CH3:13])[cH:14][cH:15][cH:16][cH:17]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([NH2:8])[cH:18][cH:19][cH:20]1>CCN(CC)CC.CCOC(C)=O.Cc1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[c:12]([CH3:13])[cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19][cH:20]1\"}",
"molecule": {
"id": "k3h314ueh8jsqqfcnt0lkl43",
"inchikey": "WYLDWRUBVRBCNQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(NC(=O)c2ccccc2C)c1"
},
"children": [
{
"id": "cmisbzwr900b7zfddoxqzchko",
"routeId": "cmisbzwr600ayzfddi5a71342",
"moleculeId": "hdu0ezf8bb59htrkeo4bbcb2",
"parentId": "cmisbzwr800b4zfdd3h3hdcm4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hdu0ezf8bb59htrkeo4bbcb2",
"inchikey": "VZDNXXPBYLGWOS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(N)c1"
},
"children": []
},
{
"id": "cmisbzwr900b8zfddbyu3n2y0",
"routeId": "cmisbzwr600ayzfddi5a71342",
"moleculeId": "as2afo5i8a30smbdf5jfb3wf",
"parentId": "cmisbzwr800b4zfdd3h3hdcm4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "as2afo5i8a30smbdf5jfb3wf",
"inchikey": "GPZXFICWCMCQPF-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1C(=O)Cl"
},
"children": []
}
]
}
]
}
]
}
}