Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)n1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1
InChiKey
SNNXJTVWMPKCJE-UHFFFAOYSA-N
Route Signature
7681247b781f433f4329c19d96112cc50e2b1b7eeaad0c23628ac1529782946c
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_f4ee14921fafca49ee61a22f",
"signature": "7681247b781f433f4329c19d96112cc50e2b1b7eeaad0c23628ac1529782946c",
"contentHash": "13e55ff2a843fa15940ec9290a6d272ec71fb01990c0c768132a9187f17f6a2b",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_a144318885dacf80ad449bbf",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-08342",
"moleculeId": "sa_4607687b51551144971449b4",
"smiles": "CC(C)n1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_4607687b51551144971449b4",
"inchikey": "SNNXJTVWMPKCJE-UHFFFAOYSA-N",
"smiles": "CC(C)n1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3120",
"routeId": "sa_f4ee14921fafca49ee61a22f",
"moleculeId": "sa_4607687b51551144971449b4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4607687b51551144971449b4",
"inchikey": "SNNXJTVWMPKCJE-UHFFFAOYSA-N",
"smiles": "CC(C)n1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1"
},
"smiles": "CC(C)n1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1",
"reactionStepId": "sa_1fe2692b79f9d98985927c4a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080269267A1;0097;626676\",\"rsmi\":\"CC1(C)OB([c:6]2[cH:5][n:4]([CH:2]([CH3:1])[CH3:3])[n:23][cH:22]2)OC1(C)C.Cl[c:7]1[n:8][cH:9][cH:10][c:11]([O:12][c:13]2[cH:14][c:15]([F:16])[c:17]([NH2:18])[cH:19][cH:20]2)[cH:21]1>O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH3:3])[n:4]1[cH:5][c:6](-[c:7]2[n:8][cH:9][cH:10][c:11]([O:12][c:13]3[cH:14][c:15]([F:16])[c:17]([NH2:18])[cH:19][cH:20]3)[cH:21]2)[cH:22][n:23]1\"},\"mapped_reaction_smiles\":\"CC1(C)OB([c:6]2[cH:5][n:4]([CH:2]([CH3:1])[CH3:3])[n:23][cH:22]2)OC1(C)C.Cl[c:7]1[n:8][cH:9][cH:10][c:11]([O:12][c:13]2[cH:14][c:15]([F:16])[c:17]([NH2:18])[cH:19][cH:20]2)[cH:21]1>O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH3:3])[n:4]1[cH:5][c:6](-[c:7]2[n:8][cH:9][cH:10][c:11]([O:12][c:13]3[cH:14][c:15]([F:16])[c:17]([NH2:18])[cH:19][cH:20]3)[cH:21]2)[cH:22][n:23]1\"}",
"reactionStep": {
"id": "sa_1fe2692b79f9d98985927c4a",
"reactionHash": "5014ee5cb2719ce673d09bf213dea259353397fee1dfc669a93aadfd61f7db31"
},
"children": [
{
"id": "3121",
"routeId": "sa_f4ee14921fafca49ee61a22f",
"moleculeId": "sa_351d4028e2a758b21ee4df23",
"parentId": "3120",
"isLeaf": false,
"molecule": {
"id": "sa_351d4028e2a758b21ee4df23",
"inchikey": "OGYYMVGDKVJYSU-UHFFFAOYSA-N",
"smiles": "CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1"
},
"smiles": "CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1",
"reactionStepId": "sa_7737821e77a4e732cf6335e5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080269267A1;0096;626675\",\"rsmi\":\"I[CH:2]([CH3:1])[CH3:3].[nH:4]1[cH:5][c:6]([B:7]2[O:8][C:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[O:15]2)[cH:16][n:17]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[n:4]1[cH:5][c:6]([B:7]2[O:8][C:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[O:15]2)[cH:16][n:17]1\"},\"mapped_reaction_smiles\":\"I[CH:2]([CH3:1])[CH3:3].[nH:4]1[cH:5][c:6]([B:7]2[O:8][C:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[O:15]2)[cH:16][n:17]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[n:4]1[cH:5][c:6]([B:7]2[O:8][C:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[O:15]2)[cH:16][n:17]1\"}",
"reactionStep": {
"id": "sa_7737821e77a4e732cf6335e5",
"reactionHash": "fea81b6b1431eec6dbd0a3c0c9fe748a5f6c919f397df148b56b7b8918507297"
},
"children": [
{
"id": "3122",
"routeId": "sa_f4ee14921fafca49ee61a22f",
"moleculeId": "sa_1c18b9a29c101d82cfd154ef",
"parentId": "3121",
"isLeaf": true,
"molecule": {
"id": "sa_1c18b9a29c101d82cfd154ef",
"inchikey": "FMKOJHQHASLBPH-UHFFFAOYSA-N",
"smiles": "CC(C)I"
},
"smiles": "CC(C)I",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3123",
"routeId": "sa_f4ee14921fafca49ee61a22f",
"moleculeId": "sa_228b9e0da2a721dc2ba56581",
"parentId": "3121",
"isLeaf": true,
"molecule": {
"id": "sa_228b9e0da2a721dc2ba56581",
"inchikey": "TVOJIBGZFYMWDT-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cn[nH]c2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2cn[nH]c2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3124",
"routeId": "sa_f4ee14921fafca49ee61a22f",
"moleculeId": "sa_c597f7d04022b32412fa440d",
"parentId": "3120",
"isLeaf": false,
"molecule": {
"id": "sa_c597f7d04022b32412fa440d",
"inchikey": "WEMOCHMQDCMPNK-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Oc2ccnc(Cl)c2)cc1F"
},
"smiles": "Nc1ccc(Oc2ccnc(Cl)c2)cc1F",
"reactionStepId": "sa_b1a9b35571ffa3e213fc7bc5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080269267A1;0082;626663\",\"rsmi\":\"Cl[c:8]1[cH:9][c:10]([Cl:11])[n:12][cH:13][cH:14]1.[NH2:1][c:2]1[c:3]([F:4])[cH:5][c:6]([OH:7])[cH:15][cH:16]1>CC(=O)N(C)C.CC(C)(C)O.[K+]>[NH2:1][c:2]1[c:3]([F:4])[cH:5][c:6]([O:7][c:8]2[cH:9][c:10]([Cl:11])[n:12][cH:13][cH:14]2)[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[c:8]1[cH:9][c:10]([Cl:11])[n:12][cH:13][cH:14]1.[NH2:1][c:2]1[c:3]([F:4])[cH:5][c:6]([OH:7])[cH:15][cH:16]1>CC(=O)N(C)C.CC(C)(C)O.[K+]>[NH2:1][c:2]1[c:3]([F:4])[cH:5][c:6]([O:7][c:8]2[cH:9][c:10]([Cl:11])[n:12][cH:13][cH:14]2)[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_b1a9b35571ffa3e213fc7bc5",
"reactionHash": "5589ab41042bc0381cf787bed1a439436a019e8b66235d0b74efd51707367aae"
},
"children": [
{
"id": "3125",
"routeId": "sa_f4ee14921fafca49ee61a22f",
"moleculeId": "sa_b793d9888fd0976cec6479c1",
"parentId": "3124",
"isLeaf": true,
"molecule": {
"id": "sa_b793d9888fd0976cec6479c1",
"inchikey": "MNPLTKHJEAFOCA-UHFFFAOYSA-N",
"smiles": "Nc1ccc(O)cc1F"
},
"smiles": "Nc1ccc(O)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3126",
"routeId": "sa_f4ee14921fafca49ee61a22f",
"moleculeId": "sa_d16af4d9f0f1d61880092dcb",
"parentId": "3124",
"isLeaf": true,
"molecule": {
"id": "sa_d16af4d9f0f1d61880092dcb",
"inchikey": "TYPVHTOETJVYIV-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(Cl)c1"
},
"smiles": "Clc1ccnc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}