Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)CC12CCC(c3ccc(-c4ccc(NC(=O)c5nc(C)oc5C(F)(F)F)cc4)cc3)(CC1)CO2
InChiKey
MLXLEYBTRLBQNP-UHFFFAOYSA-N
Route Content Hash
b05b3556848ad0d3c1eb17b643186736c0225b5a3d6b1a95acf007bcff1c97ad
Route Signature
c7a5670712eded605c8c85ebd8246c83ef7f2faa565e2e80fc3fbaca4d08c984
Synthesis route with 6 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt4g016sxvdd9an0iwrb",
"signature": "c7a5670712eded605c8c85ebd8246c83ef7f2faa565e2e80fc3fbaca4d08c984",
"contentHash": "b05b3556848ad0d3c1eb17b643186736c0225b5a3d6b1a95acf007bcff1c97ad",
"length": 6,
"isConvergent": true
},
"target": {
"id": "cmisbzt4f016rxvddpwgqcmuq",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-101/190",
"moleculeId": "ez32mlb8puvelv8llrihvx3h",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ez32mlb8puvelv8llrihvx3h",
"inchikey": "MLXLEYBTRLBQNP-UHFFFAOYSA-N",
"smiles": "COC(=O)CC12CCC(c3ccc(-c4ccc(NC(=O)c5nc(C)oc5C(F)(F)F)cc4)cc3)(CC1)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt4g016txvddnjdy3wet",
"routeId": "cmisbzt4g016sxvdd9an0iwrb",
"moleculeId": "ez32mlb8puvelv8llrihvx3h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ez32mlb8puvelv8llrihvx3h",
"inchikey": "MLXLEYBTRLBQNP-UHFFFAOYSA-N",
"smiles": "COC(=O)CC12CCC(c3ccc(-c4ccc(NC(=O)c5nc(C)oc5C(F)(F)F)cc4)cc3)(CC1)CO2"
},
"children": [
{
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"routeId": "cmisbzt4g016sxvdd9an0iwrb",
"moleculeId": "rz3ax5cj51fssv75dpmuqmch",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "WAXAYOXJTFKISR-UHFFFAOYSA-N",
"smiles": "COC(=O)CC12CCC(c3ccc(Br)cc3)(CC1)CO2"
},
"children": [
{
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"moleculeId": "j09adyewfsf43c45dhfnc7fi",
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "FPCVKCAGZYLYME-UHFFFAOYSA-N",
"smiles": "COC(=O)C=C1CCC(CO)(c2ccc(Br)cc2)CC1"
},
"children": [
{
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"routeId": "cmisbzt4g016sxvdd9an0iwrb",
"moleculeId": "htirbd0210056rloxnex2lfn",
"parentId": "cmisbzt4h016wxvdd4pa8iart",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "SIGOIUCRXKUEIG-UHFFFAOYSA-N",
"smiles": "COC(=O)CP(=O)(OC)OC"
},
"children": []
},
{
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "UYWCVYLLPRFEDC-UHFFFAOYSA-N",
"smiles": "O=C1CCC(CO)(c2ccc(Br)cc2)CC1"
},
"children": [
{
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"moleculeId": "d7f51visynxjf9raoa6tin04",
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "MPJGWVNYVDHYOD-UHFFFAOYSA-N",
"smiles": "OCC1(c2ccc(Br)cc2)CCC2(CC1)OCCO2"
},
"children": [
{
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"moleculeId": "pcamlv9h1lghrpu483vdpkci",
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"metadata": "{}",
"molecule": {
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"inchikey": "CJALSMIYAHGFTE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC2(CC1)OCCO2"
},
"children": [
{
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"moleculeId": "rsvj7ohdnc534e79bb8z56pr",
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"molecule": {
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"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC(=O)CC1"
},
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},
{
"id": "cmisbzt4i0174xvddxdy7sap0",
"routeId": "cmisbzt4g016sxvdd9an0iwrb",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisbzt4h0172xvdd14b3ucxv",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"children": []
}
]
}
]
}
]
}
]
}
]
},
{
"id": "cmisbzt4g016vxvddm0p353b9",
"routeId": "cmisbzt4g016sxvdd9an0iwrb",
"moleculeId": "ehdcetn14lgeudemhr78xmti",
"parentId": "cmisbzt4g016txvddnjdy3wet",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ehdcetn14lgeudemhr78xmti",
"inchikey": "PMSQPCANJURIME-UHFFFAOYSA-N",
"smiles": "Cc1nc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C(F)(F)F)o1"
},
"children": [
{
"id": "cmisbzt4h016xxvdd8gq55uco",
"routeId": "cmisbzt4g016sxvdd9an0iwrb",
"moleculeId": "pn1ibfjjletcnvu3hhfdp6ck",
"parentId": "cmisbzt4g016vxvddm0p353b9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pn1ibfjjletcnvu3hhfdp6ck",
"inchikey": "ZANPJXNYBVVNSD-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(N)cc2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzt4h016yxvddyy92vma0",
"routeId": "cmisbzt4g016sxvdd9an0iwrb",
"moleculeId": "usvwh9w6qa9qiddbh2igpw6g",
"parentId": "cmisbzt4g016vxvddm0p353b9",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "CPJRDBNLRNFKFI-UHFFFAOYSA-N",
"smiles": "Cc1nc(C(=O)O)c(C(F)(F)F)o1"
},
"children": []
}
]
}
]
}
}