Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(CC1CCC(C(C)(C)C)CC1)CN1CCCCC1
InChiKey
OASWHAYBSYJEEW-UHFFFAOYSA-N
Route Content Hash
d74a6d6b9b9c3c65a11b6622a28a6ce391cce9c0f0ab791cf54c63be62717a45
Route Signature
4015a6abe87bc87188f91c33e7689b2634626095ad9b02a1a7cb3bfbf41089e0
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00pi044719dd7w7t557p",
"signature": "4015a6abe87bc87188f91c33e7689b2634626095ad9b02a1a7cb3bfbf41089e0",
"contentHash": "d74a6d6b9b9c3c65a11b6622a28a6ce391cce9c0f0ab791cf54c63be62717a45",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00pi044619ddr2ko8k88",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00555",
"moleculeId": "l91dn6vb3pc0bfath63u6gmj",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "l91dn6vb3pc0bfath63u6gmj",
"inchikey": "OASWHAYBSYJEEW-UHFFFAOYSA-N",
"smiles": "CC(CC1CCC(C(C)(C)C)CC1)CN1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00pi044819ddvr8g5z7q",
"routeId": "cmisc00pi044719dd7w7t557p",
"moleculeId": "l91dn6vb3pc0bfath63u6gmj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04241058;;75933\",\"rsmi\":\"[CH3:1][CH:2]([CH2:3][c:4]1[cH:5][cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13]1)[CH2:14][N:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1>CC(=O)O.O=[Pt]=O.[O-][Cl+3]([O-])([O-])O>[CH3:1][CH:2]([CH2:3][CH:4]1[CH2:5][CH2:6][CH:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[CH2:12][CH2:13]1)[CH2:14][N:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1\"}",
"molecule": {
"id": "l91dn6vb3pc0bfath63u6gmj",
"inchikey": "OASWHAYBSYJEEW-UHFFFAOYSA-N",
"smiles": "CC(CC1CCC(C(C)(C)C)CC1)CN1CCCCC1"
},
"children": [
{
"id": "cmisc00pj044919ddg3uwzekm",
"routeId": "cmisc00pi044719dd7w7t557p",
"moleculeId": "jz3dinz0v44ygsqhnr65xfh2",
"parentId": "cmisc00pi044819ddvr8g5z7q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04241058;;75932\",\"rsmi\":\"[CH3:1][C:2](=[CH:3][c:4]1[cH:5][cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13]1)[CH2:14][N:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1>Cl.[Pd]>[CH3:1][CH:2]([CH2:3][c:4]1[cH:5][cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13]1)[CH2:14][N:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1\"}",
"molecule": {
"id": "jz3dinz0v44ygsqhnr65xfh2",
"inchikey": "MGNFYQILYYYUBS-UHFFFAOYSA-N",
"smiles": "CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1"
},
"children": [
{
"id": "cmisc00pj044a19ddxcr0b7kv",
"routeId": "cmisc00pi044719dd7w7t557p",
"moleculeId": "ma6x35257l8f5n1c4x6cq7fi",
"parentId": "cmisc00pj044919ddg3uwzekm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04241058;;75931\",\"rsmi\":\"Br[CH2:14][C:2]([CH3:1])=[CH:3][c:4]1[cH:5][cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13]1.[NH:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1>CCOCC>[CH3:1][C:2](=[CH:3][c:4]1[cH:5][cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13]1)[CH2:14][N:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1\"}",
"molecule": {
"id": "ma6x35257l8f5n1c4x6cq7fi",
"inchikey": "LXDSUHKRYOYNOU-UHFFFAOYSA-N",
"smiles": "CC(=Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1"
},
"children": [
{
"id": "cmisc00pj044b19dd71znezyg",
"routeId": "cmisc00pi044719dd7w7t557p",
"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
"parentId": "cmisc00pj044a19ddxcr0b7kv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lr13r2z1ygsvvetvv453t1oe",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"children": []
},
{
"id": "cmisc00pj044c19ddt6k7xvqi",
"routeId": "cmisc00pi044719dd7w7t557p",
"moleculeId": "kgeks06t6hjc3bva5o9h7nde",
"parentId": "cmisc00pj044a19ddxcr0b7kv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04241058;;75939\",\"rsmi\":\"BrP(Br)[Br:15].O[CH2:14][C:2]([CH3:1])=[CH:3][c:4]1[cH:5][cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13]1>CCCCC.c1ccncc1>[CH3:1][C:2](=[CH:3][c:4]1[cH:5][cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13]1)[CH2:14][Br:15]\"}",
"molecule": {
"id": "kgeks06t6hjc3bva5o9h7nde",
"inchikey": "XTWMJVKBIQVAIH-UHFFFAOYSA-N",
"smiles": "CC(=Cc1ccc(C(C)(C)C)cc1)CBr"
},
"children": [
{
"id": "cmisc00pj044d19ddjqvitgyw",
"routeId": "cmisc00pi044719dd7w7t557p",
"moleculeId": "yp1gsf7hv8ml78bgl0wbgxes",
"parentId": "cmisc00pj044c19ddt6k7xvqi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yp1gsf7hv8ml78bgl0wbgxes",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"children": []
},
{
"id": "cmisc00pj044e19ddk7d2iqcc",
"routeId": "cmisc00pi044719dd7w7t557p",
"moleculeId": "qizthexsqmho8ewkn72qz325",
"parentId": "cmisc00pj044c19ddt6k7xvqi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04241058;;75938\",\"rsmi\":\"[CH3:1][C:2](=[CH:3][c:4]1[cH:5][cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13]1)[CH:14]=[O:15]>CO.B.[Na+]>[CH3:1][C:2](=[CH:3][c:4]1[cH:5][cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13]1)[CH2:14][OH:15]\"}",
"molecule": {
"id": "qizthexsqmho8ewkn72qz325",
"inchikey": "VADDFWORRHVZMM-UHFFFAOYSA-N",
"smiles": "CC(=Cc1ccc(C(C)(C)C)cc1)CO"
},
"children": [
{
"id": "cmisc00pj044f19dd6tg0d3qo",
"routeId": "cmisc00pi044719dd7w7t557p",
"moleculeId": "ds4s1az5oygkxyq4s419waq7",
"parentId": "cmisc00pj044e19ddk7d2iqcc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04241058;;75936\",\"rsmi\":\"O=[CH:5][c:6]1[cH:7][cH:8][c:9]([C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][cH:15]1.[CH3:1][CH2:2][CH:3]=[O:4]>CC(=O)O.CO.[K+].O>[CH3:1][C:2]([CH:3]=[O:4])=[CH:5][c:6]1[cH:7][cH:8][c:9]([C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "ds4s1az5oygkxyq4s419waq7",
"inchikey": "ZZSXZEFWZXSQPX-UHFFFAOYSA-N",
"smiles": "CC(C=O)=Cc1ccc(C(C)(C)C)cc1"
},
"children": [
{
"id": "cmisc00pj044g19ddq39h87xk",
"routeId": "cmisc00pi044719dd7w7t557p",
"moleculeId": "trnqs1ob5s5vrvauhhmyy5cl",
"parentId": "cmisc00pj044f19dd6tg0d3qo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "trnqs1ob5s5vrvauhhmyy5cl",
"inchikey": "OTXINXDGSUFPNU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(C=O)cc1"
},
"children": []
},
{
"id": "cmisc00pj044h19ddul9cy47u",
"routeId": "cmisc00pi044719dd7w7t557p",
"moleculeId": "b8a1eanfe4z6w83ro84gc5rl",
"parentId": "cmisc00pj044f19dd6tg0d3qo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b8a1eanfe4z6w83ro84gc5rl",
"inchikey": "NBBJYMSMWIIQGU-UHFFFAOYSA-N",
"smiles": "CCC=O"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}