Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(F)(F)Oc1cc(Oc2cc(F)c(C(=O)O)cc2Cl)cnc1C1CC1
InChiKey
FMOWESJEFAXXLO-UHFFFAOYSA-N
Route Content Hash
7d3a3b5ba86a39be159c1a7ad78ee6eb7d814688144a2249ab699b87427f3501
Route Signature
a1f5aa234aef8e61e683e72641b12ba2aa0c21223a06eafa4469fb87390c11b1
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ah1025b7qddh5d1iwfn",
"signature": "a1f5aa234aef8e61e683e72641b12ba2aa0c21223a06eafa4469fb87390c11b1",
"contentHash": "7d3a3b5ba86a39be159c1a7ad78ee6eb7d814688144a2249ab699b87427f3501",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ah0025a7qddnbkc67o2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01696",
"moleculeId": "omd40dzqk5wixf92gtvrv74s",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "omd40dzqk5wixf92gtvrv74s",
"inchikey": "FMOWESJEFAXXLO-UHFFFAOYSA-N",
"smiles": "CC(F)(F)Oc1cc(Oc2cc(F)c(C(=O)O)cc2Cl)cnc1C1CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ah1025c7qddxe03f22e",
"routeId": "cmisc0ah1025b7qddh5d1iwfn",
"moleculeId": "omd40dzqk5wixf92gtvrv74s",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010183A1;1074;1162788\",\"rsmi\":\"CC(C)(C)[O:22][C:20]([c:19]1[c:17]([F:18])[cH:16][c:15]([O:14][c:13]2[cH:12][n:11][c:7]([CH:8]3[CH2:9][CH2:10]3)[c:6]([O:5][C:2]([CH3:1])([F:3])[F:4])[cH:26]2)[c:24]([Cl:25])[cH:23]1)=[O:21]>ClCCl.O=C(O)C(F)(F)F>[CH3:1][C:2]([F:3])([F:4])[O:5][c:6]1[c:7]([CH:8]2[CH2:9][CH2:10]2)[n:11][cH:12][c:13]([O:14][c:15]2[cH:16][c:17]([F:18])[c:19]([C:20](=[O:21])[OH:22])[cH:23][c:24]2[Cl:25])[cH:26]1\"}",
"molecule": {
"id": "omd40dzqk5wixf92gtvrv74s",
"inchikey": "FMOWESJEFAXXLO-UHFFFAOYSA-N",
"smiles": "CC(F)(F)Oc1cc(Oc2cc(F)c(C(=O)O)cc2Cl)cnc1C1CC1"
},
"children": [
{
"id": "cmisc0ah2025d7qddk2csmtlb",
"routeId": "cmisc0ah1025b7qddh5d1iwfn",
"moleculeId": "u2l7iry9lskg9kugdntevcn6",
"parentId": "cmisc0ah1025c7qddxe03f22e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010183A1;1069;1162787\",\"rsmi\":\"F[c:12]1[cH:11][c:9]([F:10])[c:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:30][c:28]1[Cl:29].[OH:13][c:14]1[cH:15][c:16]([O:17][C:18]([CH3:19])([F:20])[F:21])[c:22]([CH:23]2[CH2:24][CH2:25]2)[n:26][cH:27]1>CS(C)=O.O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([F:10])[cH:11][c:12]([O:13][c:14]2[cH:15][c:16]([O:17][C:18]([CH3:19])([F:20])[F:21])[c:22]([CH:23]3[CH2:24][CH2:25]3)[n:26][cH:27]2)[c:28]([Cl:29])[cH:30]1\"}",
"molecule": {
"id": "u2l7iry9lskg9kugdntevcn6",
"inchikey": "MZLFZZGXDGNCHL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(OC(C)(F)F)c2)cc1F"
},
"children": [
{
"id": "cmisc0ah2025e7qdd4lszi61u",
"routeId": "cmisc0ah1025b7qddh5d1iwfn",
"moleculeId": "m6osnos4g0d45ms33f2t9z4a",
"parentId": "cmisc0ah2025d7qddk2csmtlb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m6osnos4g0d45ms33f2t9z4a",
"inchikey": "JXZKTDJNUFYICB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1cc(Cl)c(F)cc1F"
},
"children": []
},
{
"id": "cmisc0ah2025f7qddoo3yawqt",
"routeId": "cmisc0ah1025b7qddh5d1iwfn",
"moleculeId": "o9gc9jjuysqpbvniwyujdutr",
"parentId": "cmisc0ah2025d7qddk2csmtlb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010183A1;1065;1162786\",\"rsmi\":\"CC1(C)OB([c:13]2[cH:12][n:11][c:7]([CH:8]3[CH2:9][CH2:10]3)[c:6]([O:5][C:2]([CH3:1])([F:3])[F:4])[cH:15]2)OC1(C)C.O[OH:14]>CO>[CH3:1][C:2]([F:3])([F:4])[O:5][c:6]1[c:7]([CH:8]2[CH2:9][CH2:10]2)[n:11][cH:12][c:13]([OH:14])[cH:15]1\"}",
"molecule": {
"id": "o9gc9jjuysqpbvniwyujdutr",
"inchikey": "ILTFMGOAMCDFCV-UHFFFAOYSA-N",
"smiles": "CC(F)(F)Oc1cc(O)cnc1C1CC1"
},
"children": [
{
"id": "cmisc0ah2025g7qddknf3q4sn",
"routeId": "cmisc0ah1025b7qddh5d1iwfn",
"moleculeId": "vo3ws98rnurqan31g1flx4br",
"parentId": "cmisc0ah2025f7qddoo3yawqt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010183A1;1061;1162785\",\"rsmi\":\"CC1(C)OB([B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)OC1(C)C.[CH3:1][C:2]([F:3])([F:4])[O:5][c:6]1[cH:7][cH:8][cH:18][n:19][c:20]1[CH:21]1[CH2:22][CH2:23]1>C1COCCO1>[CH3:1][C:2]([F:3])([F:4])[O:5][c:6]1[cH:7][c:8]([B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[cH:18][n:19][c:20]1[CH:21]1[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "vo3ws98rnurqan31g1flx4br",
"inchikey": "RTSKLQYACAOBNB-UHFFFAOYSA-N",
"smiles": "CC(F)(F)Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C1CC1"
},
"children": [
{
"id": "cmisc0ah2025i7qddhiowx98b",
"routeId": "cmisc0ah1025b7qddh5d1iwfn",
"moleculeId": "zhsspjmzjd8ym3cp0rjyzr70",
"parentId": "cmisc0ah2025g7qddknf3q4sn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010183A1;1056;1162784\",\"rsmi\":\"Br[c:11]1[c:6]([O:5][C:2]([CH3:1])([F:3])[F:4])[cH:7][cH:8][cH:9][n:10]1.OB(O)[CH:12]1[CH2:13][CH2:14]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(=O)O.CC(=O)O.CCOC(C)=O.Cc1ccccc1.O.O=P(O)(O)O.[K+].[K+].[K+].[Pd+2]>[CH3:1][C:2]([F:3])([F:4])[O:5][c:6]1[cH:7][cH:8][cH:9][n:10][c:11]1[CH:12]1[CH2:13][CH2:14]1\"}",
"molecule": {
"id": "zhsspjmzjd8ym3cp0rjyzr70",
"inchikey": "OUKWIQNDSBTNCT-UHFFFAOYSA-N",
"smiles": "CC(F)(F)Oc1cccnc1C1CC1"
},
"children": [
{
"id": "cmisc0ah2025k7qddj3zj1dbv",
"routeId": "cmisc0ah1025b7qddh5d1iwfn",
"moleculeId": "apjiwbuuzbnb1497f0st2bw0",
"parentId": "cmisc0ah2025i7qddhiowx98b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "apjiwbuuzbnb1497f0st2bw0",
"inchikey": "IHADOMFPSPNJDK-UHFFFAOYSA-N",
"smiles": "CC(F)(F)Oc1cccnc1Br"
},
"children": []
},
{
"id": "cmisc0ah3025l7qdd6ov1bp41",
"routeId": "cmisc0ah1025b7qddh5d1iwfn",
"moleculeId": "prxy1iya6ey7gnuprlbh4f77",
"parentId": "cmisc0ah2025i7qddhiowx98b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "prxy1iya6ey7gnuprlbh4f77",
"inchikey": "WLVKDFJTYKELLQ-UHFFFAOYSA-N",
"smiles": "OB(O)C1CC1"
},
"children": []
}
]
},
{
"id": "cmisc0ah2025j7qddv2bqgm6p",
"routeId": "cmisc0ah1025b7qddh5d1iwfn",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc0ah2025g7qddknf3q4sn",
"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": "cmisc0ah2025h7qddj9icj2ov",
"routeId": "cmisc0ah1025b7qddh5d1iwfn",
"moleculeId": "egrkkqcilpqq2c2pmm1aqlx7",
"parentId": "cmisc0ah2025f7qddoo3yawqt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "egrkkqcilpqq2c2pmm1aqlx7",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"children": []
}
]
}
]
}
]
}
}