Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1nc(NC2CC2)c2cc(I)ccc2n1
InChiKey
SKPJQKKRQYJRTM-UHFFFAOYSA-N
Route Signature
5d9b452e68c9d591957798ede90b249efdd0fa8f6936d56fb7ac34a4602f7612
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6a789d68b62b4435828cb600",
"signature": "5d9b452e68c9d591957798ede90b249efdd0fa8f6936d56fb7ac34a4602f7612",
"contentHash": "15256c35ae4cda97a628d1b7768685837cc3fd6ee005b5a88ff64c58e7363dbd",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_446cbed35f5f78d86956612e",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09529",
"moleculeId": "sa_12fadc5642ab7202e9ff2506",
"smiles": "CC(C)(C)c1nc(NC2CC2)c2cc(I)ccc2n1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_12fadc5642ab7202e9ff2506",
"inchikey": "SKPJQKKRQYJRTM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1nc(NC2CC2)c2cc(I)ccc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16597",
"routeId": "sa_6a789d68b62b4435828cb600",
"moleculeId": "sa_12fadc5642ab7202e9ff2506",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_12fadc5642ab7202e9ff2506",
"inchikey": "SKPJQKKRQYJRTM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1nc(NC2CC2)c2cc(I)ccc2n1"
},
"smiles": "CC(C)(C)c1nc(NC2CC2)c2cc(I)ccc2n1",
"reactionStepId": "sa_5dea90236ee84da619279bb6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090069320A1;1217;678167\",\"rsmi\":\"Cl[c:14]1[c:13]2[c:7]([n:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[n:19]1)[cH:8][cH:9][c:10]([I:11])[cH:12]2.[NH2:15][CH:16]1[CH2:17][CH2:18]1>C1COCCO1.ClC(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][c:7]2[cH:8][cH:9][c:10]([I:11])[cH:12][c:13]2[c:14]([NH:15][CH:16]2[CH2:17][CH2:18]2)[n:19]1\"},\"mapped_reaction_smiles\":\"Cl[c:14]1[c:13]2[c:7]([n:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[n:19]1)[cH:8][cH:9][c:10]([I:11])[cH:12]2.[NH2:15][CH:16]1[CH2:17][CH2:18]1>C1COCCO1.ClC(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][c:7]2[cH:8][cH:9][c:10]([I:11])[cH:12][c:13]2[c:14]([NH:15][CH:16]2[CH2:17][CH2:18]2)[n:19]1\"}",
"reactionStep": {
"id": "sa_5dea90236ee84da619279bb6",
"reactionHash": "1084501e292a6b6a0e4a53803e8b211a5e021fd783165cb8b4bc0fdef0ca4e13"
},
"children": [
{
"id": "16598",
"routeId": "sa_6a789d68b62b4435828cb600",
"moleculeId": "sa_f7b02628c6b00fb9d50a0f6c",
"parentId": "16597",
"isLeaf": true,
"molecule": {
"id": "sa_f7b02628c6b00fb9d50a0f6c",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"smiles": "NC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16599",
"routeId": "sa_6a789d68b62b4435828cb600",
"moleculeId": "sa_858921216276b0dafd6579b8",
"parentId": "16597",
"isLeaf": false,
"molecule": {
"id": "sa_858921216276b0dafd6579b8",
"inchikey": "KRKILLHMSNUGRU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1nc(Cl)c2cc(I)ccc2n1"
},
"smiles": "CC(C)(C)c1nc(Cl)c2cc(I)ccc2n1",
"reactionStepId": "sa_8e598495462ce94f6319a581",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090069320A1;1216;678166\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:15].O=[c:14]1[c:13]2[c:7]([n:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[nH:16]1)[cH:8][cH:9][c:10]([I:11])[cH:12]2>C1CCC2=NCCCN2CC1.O=C(O)O.O=C(O)O.[Na+].[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][c:7]2[cH:8][cH:9][c:10]([I:11])[cH:12][c:13]2[c:14]([Cl:15])[n:16]1\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:15].O=[c:14]1[c:13]2[c:7]([n:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[nH:16]1)[cH:8][cH:9][c:10]([I:11])[cH:12]2>C1CCC2=NCCCN2CC1.O=C(O)O.O=C(O)O.[Na+].[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][c:7]2[cH:8][cH:9][c:10]([I:11])[cH:12][c:13]2[c:14]([Cl:15])[n:16]1\"}",
"reactionStep": {
"id": "sa_8e598495462ce94f6319a581",
"reactionHash": "0df61da3d5b69c8708b9d9c9f3c581fd68b64b15f690b3cc571bd6b41ba2096e"
},
"children": [
{
"id": "16600",
"routeId": "sa_6a789d68b62b4435828cb600",
"moleculeId": "sa_57e23992e7b5ea8d83e54df9",
"parentId": "16599",
"isLeaf": false,
"molecule": {
"id": "sa_57e23992e7b5ea8d83e54df9",
"inchikey": "QGMCXJLZWLJASW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1nc2ccc(I)cc2c(=O)[nH]1"
},
"smiles": "CC(C)(C)c1nc2ccc(I)cc2c(=O)[nH]1",
"reactionStepId": "sa_ee805615b0d9659d36c89c99",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090069320A1;1215;678165\",\"rsmi\":\"[NH3:16].o1[c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[n:6][c:7]2[cH:8][cH:9][c:10]([I:11])[cH:12][c:13]2[c:14]1=[O:15]>>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][c:7]2[cH:8][cH:9][c:10]([I:11])[cH:12][c:13]2[c:14](=[O:15])[nH:16]1\"},\"mapped_reaction_smiles\":\"[NH3:16].o1[c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[n:6][c:7]2[cH:8][cH:9][c:10]([I:11])[cH:12][c:13]2[c:14]1=[O:15]>>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][c:7]2[cH:8][cH:9][c:10]([I:11])[cH:12][c:13]2[c:14](=[O:15])[nH:16]1\"}",
"reactionStep": {
"id": "sa_ee805615b0d9659d36c89c99",
"reactionHash": "2b1b11beed4fe1d195503ba11993e9f6abaeb15c99735817e45c7e28da68cd10"
},
"children": [
{
"id": "16601",
"routeId": "sa_6a789d68b62b4435828cb600",
"moleculeId": "sa_e668c20b245a09064b522907",
"parentId": "16600",
"isLeaf": true,
"molecule": {
"id": "sa_e668c20b245a09064b522907",
"inchikey": "LHVZVHPXJVMTSY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1nc2ccc(I)cc2c(=O)o1"
},
"smiles": "CC(C)(C)c1nc2ccc(I)cc2c(=O)o1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16602",
"routeId": "sa_6a789d68b62b4435828cb600",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "16600",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16603",
"routeId": "sa_6a789d68b62b4435828cb600",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "16599",
"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": []
}
]
}
]
}
}