Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=S)C2
InChiKey
MBYLVINWDBOFGS-UHFFFAOYSA-N
Route Signature
34eee0cebef669186c8125b7194c861f5f104b3144fb4ec746f9cba66b4d4a0b
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b3bd2662dcb975e79e4e6ae5",
"signature": "34eee0cebef669186c8125b7194c861f5f104b3144fb4ec746f9cba66b4d4a0b",
"contentHash": "f32f964b823b5abc59cee659bf2209075cabdf992d239cbb353d6f02e61488bb",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_0a3809d37f58e8d3e16b7b9e",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03556",
"moleculeId": "sa_ce688007d0e700f192a561b0",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=S)C2",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ce688007d0e700f192a561b0",
"inchikey": "MBYLVINWDBOFGS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=S)C2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15191",
"routeId": "sa_b3bd2662dcb975e79e4e6ae5",
"moleculeId": "sa_ce688007d0e700f192a561b0",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ce688007d0e700f192a561b0",
"inchikey": "MBYLVINWDBOFGS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=S)C2"
},
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=S)C2",
"reactionStepId": "sa_71e288b52c676463741396dc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100113465A1;0255;873424\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:18])S2)cc1.O=[C:16]([CH:15]1[CH2:14][C:11]2([CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:13][CH2:12]2)[CH2:19]1)[NH2:17]>Cc1ccccc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]2([CH2:12][CH2:13]1)[CH2:14][CH:15]([C:16]([NH2:17])=[S:18])[CH2:19]2\"},\"mapped_reaction_smiles\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:18])S2)cc1.O=[C:16]([CH:15]1[CH2:14][C:11]2([CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:13][CH2:12]2)[CH2:19]1)[NH2:17]>Cc1ccccc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]2([CH2:12][CH2:13]1)[CH2:14][CH:15]([C:16]([NH2:17])=[S:18])[CH2:19]2\"}",
"reactionStep": {
"id": "sa_71e288b52c676463741396dc",
"reactionHash": "bea78b7ef08e699e484726f22e69277d16bd49e9dd8a226787dae76778cba72c"
},
"children": [
{
"id": "15192",
"routeId": "sa_b3bd2662dcb975e79e4e6ae5",
"moleculeId": "sa_fec89fa580d2d7c82276231c",
"parentId": "15191",
"isLeaf": true,
"molecule": {
"id": "sa_fec89fa580d2d7c82276231c",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15193",
"routeId": "sa_b3bd2662dcb975e79e4e6ae5",
"moleculeId": "sa_140d9a6846f4b446ff721293",
"parentId": "15191",
"isLeaf": false,
"molecule": {
"id": "sa_140d9a6846f4b446ff721293",
"inchikey": "CISSVRJUUWWLBX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=O)C2"
},
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=O)C2",
"reactionStepId": "sa_bc26f56750502e3380b0b1c3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100113465A1;0254;873423\",\"rsmi\":\"O[C:16]([CH:15]1[CH2:14][C:11]2([CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:13][CH2:12]2)[CH2:19]1)=[O:18].[NH3:17]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CO.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]2([CH2:12][CH2:13]1)[CH2:14][CH:15]([C:16]([NH2:17])=[O:18])[CH2:19]2\"},\"mapped_reaction_smiles\":\"O[C:16]([CH:15]1[CH2:14][C:11]2([CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:13][CH2:12]2)[CH2:19]1)=[O:18].[NH3:17]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CO.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]2([CH2:12][CH2:13]1)[CH2:14][CH:15]([C:16]([NH2:17])=[O:18])[CH2:19]2\"}",
"reactionStep": {
"id": "sa_bc26f56750502e3380b0b1c3",
"reactionHash": "f7964c8ad1d9c513a62f12cc582ab6b16a5f6cde37fbb479dd92ddf218cf79a8"
},
"children": [
{
"id": "15194",
"routeId": "sa_b3bd2662dcb975e79e4e6ae5",
"moleculeId": "sa_1a9b83400a51531b309216b9",
"parentId": "15193",
"isLeaf": false,
"molecule": {
"id": "sa_1a9b83400a51531b309216b9",
"inchikey": "ASNXCLBPISBIFU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)O)C2"
},
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)O)C2",
"reactionStepId": "sa_e4c2d850a0b637d21c10044c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100113465A1;0245;873417\",\"rsmi\":\"CC[OH:18].N#[C:16][CH:15]1[CH2:14][C:11]2([CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:13][CH2:12]2)[CH2:19]1.[OH2:17]>O.[Li+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]2([CH2:12][CH2:13]1)[CH2:14][CH:15]([C:16](=[O:17])[OH:18])[CH2:19]2\"},\"mapped_reaction_smiles\":\"CC[OH:18].N#[C:16][CH:15]1[CH2:14][C:11]2([CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:13][CH2:12]2)[CH2:19]1.[OH2:17]>O.[Li+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]2([CH2:12][CH2:13]1)[CH2:14][CH:15]([C:16](=[O:17])[OH:18])[CH2:19]2\"}",
"reactionStep": {
"id": "sa_e4c2d850a0b637d21c10044c",
"reactionHash": "220cb53312c21ee4324950548327b043565da76586e292f320315cd8a1f6e18e"
},
"children": [
{
"id": "15195",
"routeId": "sa_b3bd2662dcb975e79e4e6ae5",
"moleculeId": "sa_afaca116b303dc7d01346819",
"parentId": "15194",
"isLeaf": true,
"molecule": {
"id": "sa_afaca116b303dc7d01346819",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"smiles": "CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15196",
"routeId": "sa_b3bd2662dcb975e79e4e6ae5",
"moleculeId": "sa_75782fdd2c700dc559409aef",
"parentId": "15194",
"isLeaf": true,
"molecule": {
"id": "sa_75782fdd2c700dc559409aef",
"inchikey": "RHQBJRGRDIJKGP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C#N)C2"
},
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C#N)C2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15197",
"routeId": "sa_b3bd2662dcb975e79e4e6ae5",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "15194",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15198",
"routeId": "sa_b3bd2662dcb975e79e4e6ae5",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "15193",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}