Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C=C(F)Cc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChiKey
KSCYSESWPCNICE-UHFFFAOYSA-N
Route Signature
409360c6a130da20254229e88281aa278fbab4d0a854207e1f072d028baa5932
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_ef4ae7ee74b2839cc014a0c1",
"signature": "409360c6a130da20254229e88281aa278fbab4d0a854207e1f072d028baa5932",
"contentHash": "95e279e144c412b519bf7935d50bf1b9a52f4dd3e84bf19d23f098978b62dcb0",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_45e1e4d2f20329903262a70f",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-08617",
"moleculeId": "sa_fad3619522a23cb5a8546fb3",
"smiles": "CC(C)(C=C(F)Cc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)cc1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_fad3619522a23cb5a8546fb3",
"inchikey": "KSCYSESWPCNICE-UHFFFAOYSA-N",
"smiles": "CC(C)(C=C(F)Cc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11934",
"routeId": "sa_ef4ae7ee74b2839cc014a0c1",
"moleculeId": "sa_fad3619522a23cb5a8546fb3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_fad3619522a23cb5a8546fb3",
"inchikey": "KSCYSESWPCNICE-UHFFFAOYSA-N",
"smiles": "CC(C)(C=C(F)Cc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)cc1"
},
"smiles": "CC(C)(C=C(F)Cc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)cc1",
"reactionStepId": "sa_efb41f916220e5d2d8c1323f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06262319B1;;520471\",\"rsmi\":\"Br[CH2:7][C:5](=[CH:4][C:2]([CH3:1])([CH3:3])[c:22]1[cH:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]1)[F:6].OB(O)[c:8]1[cH:9][c:10]([O:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18]([F:19])[cH:20][cH:21]1>CCO.Cc1ccccc1.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH:4]=[C:5]([F:6])[CH2:7][c:8]1[cH:9][c:10]([O:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18]([F:19])[cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"Br[CH2:7][C:5](=[CH:4][C:2]([CH3:1])([CH3:3])[c:22]1[cH:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]1)[F:6].OB(O)[c:8]1[cH:9][c:10]([O:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18]([F:19])[cH:20][cH:21]1>CCO.Cc1ccccc1.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH:4]=[C:5]([F:6])[CH2:7][c:8]1[cH:9][c:10]([O:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18]([F:19])[cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_efb41f916220e5d2d8c1323f",
"reactionHash": "9e45d4857276de5ab469bbaabbd35b449c397485798861b3911a41b838d3b634"
},
"children": [
{
"id": "11935",
"routeId": "sa_ef4ae7ee74b2839cc014a0c1",
"moleculeId": "sa_5be572ea0fe9dc879886a404",
"parentId": "11934",
"isLeaf": false,
"molecule": {
"id": "sa_5be572ea0fe9dc879886a404",
"inchikey": "CTOGOSQZGIUHPI-UHFFFAOYSA-N",
"smiles": "CC(C)(C=C(F)CBr)c1ccc(Cl)cc1"
},
"smiles": "CC(C)(C=C(F)CBr)c1ccc(Cl)cc1",
"reactionStepId": "sa_3dc0a29c0e28cf88cf92e68f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06262319B1;;520470\",\"rsmi\":\"Br[Br:8].O[CH2:7][C:5](=[CH:4][C:2]([CH3:1])([CH3:3])[c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[F:6]>ClC(Cl)(Cl)Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH:4]=[C:5]([F:6])[CH2:7][Br:8])[c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"Br[Br:8].O[CH2:7][C:5](=[CH:4][C:2]([CH3:1])([CH3:3])[c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[F:6]>ClC(Cl)(Cl)Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH:4]=[C:5]([F:6])[CH2:7][Br:8])[c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_3dc0a29c0e28cf88cf92e68f",
"reactionHash": "46eb677c501b5993b711d498f67636a0497e0b2b54db5c0da1760252157766e8"
},
"children": [
{
"id": "11936",
"routeId": "sa_ef4ae7ee74b2839cc014a0c1",
"moleculeId": "sa_c1261675438f7e8e51e4588c",
"parentId": "11935",
"isLeaf": true,
"molecule": {
"id": "sa_c1261675438f7e8e51e4588c",
"inchikey": "FBVYEKTWRXGZLJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C=C(F)CO)c1ccc(Cl)cc1"
},
"smiles": "CC(C)(C=C(F)CO)c1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11937",
"routeId": "sa_ef4ae7ee74b2839cc014a0c1",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "11935",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11938",
"routeId": "sa_ef4ae7ee74b2839cc014a0c1",
"moleculeId": "sa_c558287177772c65253da19e",
"parentId": "11934",
"isLeaf": false,
"molecule": {
"id": "sa_c558287177772c65253da19e",
"inchikey": "IHGYXLJMQFSFPP-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(F)c(Oc2ccccc2)c1"
},
"smiles": "OB(O)c1ccc(F)c(Oc2ccccc2)c1",
"reactionStepId": "sa_317b2e954e48e4c43b689483",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06262319B1;;520472\",\"rsmi\":\"Br[c:4]1[cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([F:15])[cH:16][cH:17]1.CO[B:2]([O:1]C)[O:3]C>BrCCBr.C1CCOC1.CC(=O)O.CCOCC.II.O.[Mg]>[OH:1][B:2]([OH:3])[c:4]1[cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([F:15])[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"Br[c:4]1[cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([F:15])[cH:16][cH:17]1.CO[B:2]([O:1]C)[O:3]C>BrCCBr.C1CCOC1.CC(=O)O.CCOCC.II.O.[Mg]>[OH:1][B:2]([OH:3])[c:4]1[cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([F:15])[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_317b2e954e48e4c43b689483",
"reactionHash": "f81022ff1969bb0b9829d5298950680a331adc6208c4c3f0ca53cd2df0795bee"
},
"children": [
{
"id": "11939",
"routeId": "sa_ef4ae7ee74b2839cc014a0c1",
"moleculeId": "sa_acbddf9c1ef25211e822a7b5",
"parentId": "11938",
"isLeaf": true,
"molecule": {
"id": "sa_acbddf9c1ef25211e822a7b5",
"inchikey": "GREWZYRZMVYLBQ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(Br)cc1Oc1ccccc1"
},
"smiles": "Fc1ccc(Br)cc1Oc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11940",
"routeId": "sa_ef4ae7ee74b2839cc014a0c1",
"moleculeId": "sa_3921eda8cccff81eb2f5828f",
"parentId": "11938",
"isLeaf": true,
"molecule": {
"id": "sa_3921eda8cccff81eb2f5828f",
"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"smiles": "COB(OC)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}