Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2[nH]c(Cl)nc2c1
InChiKey
KBSHNSLMNALPCU-UHFFFAOYSA-N
Route Signature
9ee7f7723760a8bb4ea4487ad162b3119e06de5c0dace5525a306872a0cb56fc
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b4f75bf875b04da5543a55ff",
"signature": "9ee7f7723760a8bb4ea4487ad162b3119e06de5c0dace5525a306872a0cb56fc",
"contentHash": "9fb9654f0e258da81e32902fd13c915cfba5009aff5fcd4c73d30da8ac64c7af",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_db51b6a10de2e29109f6abb7",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09069",
"moleculeId": "sa_ac1a9fc073ebb8a40a7b9d0d",
"smiles": "Cc1ccc2[nH]c(Cl)nc2c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ac1a9fc073ebb8a40a7b9d0d",
"inchikey": "KBSHNSLMNALPCU-UHFFFAOYSA-N",
"smiles": "Cc1ccc2[nH]c(Cl)nc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8806",
"routeId": "sa_b4f75bf875b04da5543a55ff",
"moleculeId": "sa_ac1a9fc073ebb8a40a7b9d0d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ac1a9fc073ebb8a40a7b9d0d",
"inchikey": "KBSHNSLMNALPCU-UHFFFAOYSA-N",
"smiles": "Cc1ccc2nc(Cl)[nH]c2c1"
},
"smiles": "Cc1ccc2[nH]c(Cl)nc2c1",
"reactionStepId": "sa_afd23c5fca6294806d68b523",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150011600A1;0103;1636890\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:10].O=[c:9]1[nH:8][c:5]2[c:4]([cH:3][c:2]([CH3:1])[cH:7][cH:6]2)[nH:11]1>ClC(Cl)Cl>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[nH:8][c:9]([Cl:10])[n:11]2\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:10].O=[c:9]1[nH:8][c:5]2[c:4]([cH:3][c:2]([CH3:1])[cH:7][cH:6]2)[nH:11]1>ClC(Cl)Cl>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[nH:8][c:9]([Cl:10])[n:11]2\"}",
"reactionStep": {
"id": "sa_afd23c5fca6294806d68b523",
"reactionHash": "cf0c08abe5e55e0f7354da899130dedb4d6004e7a09f3b4747ec9281511b3631"
},
"children": [
{
"id": "8807",
"routeId": "sa_b4f75bf875b04da5543a55ff",
"moleculeId": "sa_c491457316b92f80f0a8ba90",
"parentId": "8806",
"isLeaf": false,
"molecule": {
"id": "sa_c491457316b92f80f0a8ba90",
"inchikey": "CTCHXZUMFHNSHM-UHFFFAOYSA-N",
"smiles": "Cc1ccc2[nH]c(=O)[nH]c2c1"
},
"smiles": "Cc1ccc2[nH]c(=O)[nH]c2c1",
"reactionStepId": "sa_9e655fab6f7e2bffc207cede",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150011600A1;0100;1636889\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([NH2:11])[c:5]([NH2:8])[cH:6][cH:7]1.c1cn([C:9](n2ccnc2)=[O:10])cn1>C1CCOC1.CC(C)OC(C)C.ClCCl>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[nH:8][c:9](=[O:10])[nH:11]2\"},\"mapped_reaction_smiles\":\"[CH3:1][c:2]1[cH:3][c:4]([NH2:11])[c:5]([NH2:8])[cH:6][cH:7]1.c1cn([C:9](n2ccnc2)=[O:10])cn1>C1CCOC1.CC(C)OC(C)C.ClCCl>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[nH:8][c:9](=[O:10])[nH:11]2\"}",
"reactionStep": {
"id": "sa_9e655fab6f7e2bffc207cede",
"reactionHash": "5b1dd3fc59c1cc4234c7bedef5efc501e5f3a7054ddecf0380fd6b25837794e6"
},
"children": [
{
"id": "8808",
"routeId": "sa_b4f75bf875b04da5543a55ff",
"moleculeId": "sa_f8fd9c94940f65beb3a1050e",
"parentId": "8807",
"isLeaf": true,
"molecule": {
"id": "sa_f8fd9c94940f65beb3a1050e",
"inchikey": "DGRGLKZMKWPMOH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c(N)c1"
},
"smiles": "Cc1ccc(N)c(N)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8809",
"routeId": "sa_b4f75bf875b04da5543a55ff",
"moleculeId": "sa_0b30a91a54f3198f02aa887d",
"parentId": "8807",
"isLeaf": true,
"molecule": {
"id": "sa_0b30a91a54f3198f02aa887d",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"smiles": "O=C(n1ccnc1)n1ccnc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8810",
"routeId": "sa_b4f75bf875b04da5543a55ff",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "8806",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}