Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(C)(C)c1cc(Br)c(O)c(C=O)c1
InChiKey
FEZUXVFZPSXSNI-UHFFFAOYSA-N
Route Signature
fd8f67064937594bc13ca1d1a4a1c98a02c4672145c4b819a9ac3f302bc00678
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d4601oxa8ddo05uu2ul",
"signature": "8af000c3087e3deae912c3154a262b64cc112edbad26b719fedcf0be502cb882",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d4501oua8ddhxnkmry0",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00494",
"moleculeId": "p8tc7csn6xiqr8ub89jpfrhw",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "p8tc7csn6xiqr8ub89jpfrhw",
"inchikey": "FEZUXVFZPSXSNI-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)c1cc(Br)c(O)c(C=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d4601oya8ddvkb3jd2d",
"routeId": "cmisc0d4601oxa8ddo05uu2ul",
"moleculeId": "p8tc7csn6xiqr8ub89jpfrhw",
"parentId": null,
"reactionStepId": "wfqrd2pwobsa2ekat0bc49i3",
"isLeaf": false,
"molecule": {
"id": "p8tc7csn6xiqr8ub89jpfrhw",
"inchikey": "FEZUXVFZPSXSNI-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)c1cc(Br)c(O)c(C=O)c1"
},
"reactionStep": {
"id": "wfqrd2pwobsa2ekat0bc49i3",
"reactionHash": "06e98d5fd3442ba5e85442db964ef7bb80205432cafb3678d8b622520ac4cc25",
"template": null,
"metadata": "{\"ID\":\"US20080242644A1;0088;614336\",\"rsmi\":\"O=C1CCC(=O)N1[Br:16].[CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][c:10]([CH:11]=[O:12])[c:13]([OH:14])[cH:15][cH:17]1>CC(C)O.CCOCC.CN(C)C=O>[CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][c:10]([CH:11]=[O:12])[c:13]([OH:14])[c:15]([Br:16])[cH:17]1\"}"
},
"children": [
{
"id": "cmisc0d4601oza8ddv6f65jq7",
"routeId": "cmisc0d4601oxa8ddo05uu2ul",
"moleculeId": "ayasjc37xvex7makew3pqc7l",
"parentId": "cmisc0d4601oya8ddvkb3jd2d",
"reactionStepId": "n3f48y1chmi7f1niassaqd0u",
"isLeaf": false,
"molecule": {
"id": "ayasjc37xvex7makew3pqc7l",
"inchikey": "ZKXFIGCCMCSNJU-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)c1ccc(O)c(C=O)c1"
},
"reactionStep": {
"id": "n3f48y1chmi7f1niassaqd0u",
"reactionHash": "a4e19a7d6fd518c86dd395ef9867bec8ee2f397574f5ce7496195478aea2c867",
"template": null,
"metadata": "{\"ID\":\"US20080242644A1;0086;614334\",\"rsmi\":\"[CH2:11]=[O:12].[CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][cH:10][c:13]([OH:14])[cH:15][cH:16]1>CC#N.CCN(CC)CC.CCOCC.Cl.Cl.[Mg+2]>[CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][c:10]([CH:11]=[O:12])[c:13]([OH:14])[cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisc0d4601p1a8ddubrno2mx",
"routeId": "cmisc0d4601oxa8ddo05uu2ul",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc0d4601oza8ddv6f65jq7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d4601p2a8ddo1evu9lu",
"routeId": "cmisc0d4601oxa8ddo05uu2ul",
"moleculeId": "itywldt495f9soa8wow68yxp",
"parentId": "cmisc0d4601oza8ddv6f65jq7",
"reactionStepId": "dz3xp043kwzy3pyih4bsbanu",
"isLeaf": false,
"molecule": {
"id": "itywldt495f9soa8wow68yxp",
"inchikey": "MNRZNDJHQPESOZ-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)c1ccc(O)cc1"
},
"reactionStep": {
"id": "dz3xp043kwzy3pyih4bsbanu",
"reactionHash": "2edbf38694ed8877f6c7ff96932fde95ad3cc261f0c6bf5f8e431dfa6c244712",
"template": null,
"metadata": "{\"ID\":\"US20080242644A1;0084;614332\",\"rsmi\":\"O[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][cH:10][c:11]([OH:12])[cH:13][cH:14]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][cH:10][c:11]([OH:12])[cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc0d4701p3a8ddsb1d0d7c",
"routeId": "cmisc0d4601oxa8ddo05uu2ul",
"moleculeId": "be5q0zej05q920t5vque2cug",
"parentId": "cmisc0d4601p2a8ddo1evu9lu",
"reactionStepId": "df6pgkfajz18g5hbx2vhc531",
"isLeaf": false,
"molecule": {
"id": "be5q0zej05q920t5vque2cug",
"inchikey": "PECVBUCAGSDWKQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C(=O)O)c1ccc(O)cc1"
},
"reactionStep": {
"id": "df6pgkfajz18g5hbx2vhc531",
"reactionHash": "7d69473d7d16cf33f9fd3061d915c26b13911b404cd0f5b3c3bb150df33baf2a",
"template": null,
"metadata": "{\"ID\":\"US20080242644A1;0082;614330\",\"rsmi\":\"C[O:11][c:10]1[cH:9][cH:8][c:7]([C:2]([CH3:1])([CH3:3])[C:4](=[O:5])[OH:6])[cH:13][cH:12]1>Cl.[Na+].O.c1ccncc1>[CH3:1][C:2]([CH3:3])([C:4](=[O:5])[OH:6])[c:7]1[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]1\"}"
},
"children": [
{
"id": "cmisc0d4701p5a8dduy1dn3ij",
"routeId": "cmisc0d4601oxa8ddo05uu2ul",
"moleculeId": "k76pxgssn9lkzfe36ruv2p11",
"parentId": "cmisc0d4701p3a8ddsb1d0d7c",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "k76pxgssn9lkzfe36ruv2p11",
"inchikey": "IQJSVQFIOUFWMU-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(C)(C)C(=O)O)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0d4701p4a8ddsao2jfcd",
"routeId": "cmisc0d4601oxa8ddo05uu2ul",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0d4601p2a8ddo1evu9lu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0d4601p0a8ddugk111zg",
"routeId": "cmisc0d4601oxa8ddo05uu2ul",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0d4601oya8ddvkb3jd2d",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"reactionStep": null,
"children": []
}
]
}
}