Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChiKey
FXPKGOFCBKBPHV-UHFFFAOYSA-N
Route Signature
5a4f1972ed46536ac7bc08b4ec9afee69be28293a3752fe39e2f7d48f80f44c9
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_813a58f8d2ce68ba8b69f673",
"signature": "5a4f1972ed46536ac7bc08b4ec9afee69be28293a3752fe39e2f7d48f80f44c9",
"contentHash": "03d5b97d3f5d2bd4ff049be898e37c22d6bf2be5f554eb848cfe8d335505dbd5",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_1a82335a6da33acf5466fd27",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-09365",
"moleculeId": "sa_7f46d138e159c7c6e51ceac9",
"smiles": "CCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_7f46d138e159c7c6e51ceac9",
"inchikey": "FXPKGOFCBKBPHV-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3280",
"routeId": "sa_813a58f8d2ce68ba8b69f673",
"moleculeId": "sa_7f46d138e159c7c6e51ceac9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7f46d138e159c7c6e51ceac9",
"inchikey": "FXPKGOFCBKBPHV-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1"
},
"smiles": "CCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1",
"reactionStepId": "sa_b0d1a5589ccad84ec21b95e8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150259291A1;0595;1751563\",\"rsmi\":\"Cl[C:9]([CH2:8][c:7]1[cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[cH:28][cH:27]1)=[O:10].[NH:11]([CH2:12][c:13]1[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]1)[CH:20]1[CH2:21][CH2:22][N:23]([CH3:24])[CH2:25][CH2:26]1>CCCCCCC.Cl.ClCCl>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][C:9](=[O:10])[N:11]([CH2:12][c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[CH:20]2[CH2:21][CH2:22][N:23]([CH3:24])[CH2:25][CH2:26]2)[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"Cl[C:9]([CH2:8][c:7]1[cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[cH:28][cH:27]1)=[O:10].[NH:11]([CH2:12][c:13]1[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]1)[CH:20]1[CH2:21][CH2:22][N:23]([CH3:24])[CH2:25][CH2:26]1>CCCCCCC.Cl.ClCCl>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][C:9](=[O:10])[N:11]([CH2:12][c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[CH:20]2[CH2:21][CH2:22][N:23]([CH3:24])[CH2:25][CH2:26]2)[cH:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_b0d1a5589ccad84ec21b95e8",
"reactionHash": "4be07a125edd1d1626aeda10f1020b96923c78f334b36dc02a376228fd52062b"
},
"children": [
{
"id": "3281",
"routeId": "sa_813a58f8d2ce68ba8b69f673",
"moleculeId": "sa_799e980a1ac245c4dd6d9f46",
"parentId": "3280",
"isLeaf": false,
"molecule": {
"id": "sa_799e980a1ac245c4dd6d9f46",
"inchikey": "DOJYHQGYPJKSPT-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(CC(=O)Cl)cc1"
},
"smiles": "CCOc1ccc(CC(=O)Cl)cc1",
"reactionStepId": "sa_11cd2b40e5c3c3f7f88104bc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150259291A1;0593;1751562\",\"rsmi\":\"O=S(Cl)[Cl:11].O[C:9]([CH2:8][c:7]1[cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[cH:13][cH:12]1)=[O:10]>>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][C:9](=[O:10])[Cl:11])[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:11].O[C:9]([CH2:8][c:7]1[cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[cH:13][cH:12]1)=[O:10]>>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][C:9](=[O:10])[Cl:11])[cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_11cd2b40e5c3c3f7f88104bc",
"reactionHash": "2b244b545f6fa93dfb324787bff5687c51804fb813b2e5d810ba30285a07d9b5"
},
"children": [
{
"id": "3282",
"routeId": "sa_813a58f8d2ce68ba8b69f673",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "3281",
"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": "3283",
"routeId": "sa_813a58f8d2ce68ba8b69f673",
"moleculeId": "sa_57a451526221a469e832cde6",
"parentId": "3281",
"isLeaf": true,
"molecule": {
"id": "sa_57a451526221a469e832cde6",
"inchikey": "ZVVWZNFSMIFGEP-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(CC(=O)O)cc1"
},
"smiles": "CCOc1ccc(CC(=O)O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3284",
"routeId": "sa_813a58f8d2ce68ba8b69f673",
"moleculeId": "sa_114c6fce3ff9de72ffd6ffb0",
"parentId": "3280",
"isLeaf": false,
"molecule": {
"id": "sa_114c6fce3ff9de72ffd6ffb0",
"inchikey": "PLYWEOOWONUOBN-UHFFFAOYSA-N",
"smiles": "CN1CCC(NCc2ccc(F)cc2)CC1"
},
"smiles": "CN1CCC(NCc2ccc(F)cc2)CC1",
"reactionStepId": "sa_dfee0eaff3ed15c392798156",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150259291A1;0416;1751552\",\"rsmi\":\"O=[C:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:16][CH2:15]1.[NH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1>>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([NH:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[CH2:15][CH2:16]1\"},\"mapped_reaction_smiles\":\"O=[C:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:16][CH2:15]1.[NH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1>>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([NH:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[CH2:15][CH2:16]1\"}",
"reactionStep": {
"id": "sa_dfee0eaff3ed15c392798156",
"reactionHash": "c2266722ee1b95e649d52927ba3c323801a813f84f0be9c46c38b59006f1a684"
},
"children": [
{
"id": "3285",
"routeId": "sa_813a58f8d2ce68ba8b69f673",
"moleculeId": "sa_f316277a8273c4006b3c9e82",
"parentId": "3284",
"isLeaf": true,
"molecule": {
"id": "sa_f316277a8273c4006b3c9e82",
"inchikey": "HUUPVABNAQUEJW-UHFFFAOYSA-N",
"smiles": "CN1CCC(=O)CC1"
},
"smiles": "CN1CCC(=O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3286",
"routeId": "sa_813a58f8d2ce68ba8b69f673",
"moleculeId": "sa_9c48fbad931f0f0f997499d3",
"parentId": "3284",
"isLeaf": true,
"molecule": {
"id": "sa_9c48fbad931f0f0f997499d3",
"inchikey": "IIFVWLUQBAIPMJ-UHFFFAOYSA-N",
"smiles": "NCc1ccc(F)cc1"
},
"smiles": "NCc1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}