Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)CC12CCC(c3ccc(Br)cc3)(CC1)CO2
InChiKey
WAXAYOXJTFKISR-UHFFFAOYSA-N
Route Signature
7be49126564d42fd5d8636f4e5ac263297445a3e081a013012787db90c957f50
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsv6006nxvdd6ga9o3qi",
"signature": "7be49126564d42fd5d8636f4e5ac263297445a3e081a013012787db90c957f50",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzsv5006mxvdd581cmr1o",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-017/190",
"moleculeId": "rz3ax5cj51fssv75dpmuqmch",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rz3ax5cj51fssv75dpmuqmch",
"inchikey": "WAXAYOXJTFKISR-UHFFFAOYSA-N",
"smiles": "COC(=O)CC12CCC(c3ccc(Br)cc3)(CC1)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsv6006oxvddt9pwsa6n",
"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "rz3ax5cj51fssv75dpmuqmch",
"parentId": null,
"reactionStepId": "sv5utvo2ud793hx41xb85frq",
"isLeaf": false,
"molecule": {
"id": "rz3ax5cj51fssv75dpmuqmch",
"inchikey": "WAXAYOXJTFKISR-UHFFFAOYSA-N",
"smiles": "COC(=O)CC12CCC(c3ccc(Br)cc3)(CC1)CO2"
},
"reactionStep": {
"id": "sv5utvo2ud793hx41xb85frq",
"reactionHash": "2e26c07eb958e2263753286eab00328bc75d074d5e96002289ceaa9e23e12b20",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsv6006pxvdddgngfxp5",
"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "j09adyewfsf43c45dhfnc7fi",
"parentId": "cmisbzsv6006oxvddt9pwsa6n",
"reactionStepId": "nm6xmt2esvbv70hkx4z73bd4",
"isLeaf": false,
"molecule": {
"id": "j09adyewfsf43c45dhfnc7fi",
"inchikey": "FPCVKCAGZYLYME-UHFFFAOYSA-N",
"smiles": "COC(=O)C=C1CCC(CO)(c2ccc(Br)cc2)CC1"
},
"reactionStep": {
"id": "nm6xmt2esvbv70hkx4z73bd4",
"reactionHash": "3ba18ac21844e5626801fb9b1330ee3ce4bbfc69b0881e2e4d55c9a09e2045be",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsv6006qxvddvta92jlx",
"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "htirbd0210056rloxnex2lfn",
"parentId": "cmisbzsv6006pxvdddgngfxp5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "htirbd0210056rloxnex2lfn",
"inchikey": "SIGOIUCRXKUEIG-UHFFFAOYSA-N",
"smiles": "COC(=O)CP(=O)(OC)OC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsv6006rxvdd4kmfqhsp",
"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "u4maev3r9btorri56of678da",
"parentId": "cmisbzsv6006pxvdddgngfxp5",
"reactionStepId": "v1awn2cfmnnnpe6jxseftulo",
"isLeaf": false,
"molecule": {
"id": "u4maev3r9btorri56of678da",
"inchikey": "UYWCVYLLPRFEDC-UHFFFAOYSA-N",
"smiles": "O=C1CCC(CO)(c2ccc(Br)cc2)CC1"
},
"reactionStep": {
"id": "v1awn2cfmnnnpe6jxseftulo",
"reactionHash": "804b6a2f941d0675fe20603c3d81c63d68e811d08400619d1b916b84c05fc697",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsv7006sxvdd7grp4kge",
"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "d7f51visynxjf9raoa6tin04",
"parentId": "cmisbzsv6006rxvdd4kmfqhsp",
"reactionStepId": "h1x7eapuwnz7ypn2lz3g9vb8",
"isLeaf": false,
"molecule": {
"id": "d7f51visynxjf9raoa6tin04",
"inchikey": "MPJGWVNYVDHYOD-UHFFFAOYSA-N",
"smiles": "OCC1(c2ccc(Br)cc2)CCC2(CC1)OCCO2"
},
"reactionStep": {
"id": "h1x7eapuwnz7ypn2lz3g9vb8",
"reactionHash": "8ce502a23ed310f208177ccbeb016496be2f2284d71a4347eeb87789c1bc6f29",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsv7006txvddva4fbucj",
"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "pcamlv9h1lghrpu483vdpkci",
"parentId": "cmisbzsv7006sxvdd7grp4kge",
"reactionStepId": "tdrpdr8lsdhpojp95fn9pry4",
"isLeaf": false,
"molecule": {
"id": "pcamlv9h1lghrpu483vdpkci",
"inchikey": "CJALSMIYAHGFTE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC2(CC1)OCCO2"
},
"reactionStep": {
"id": "tdrpdr8lsdhpojp95fn9pry4",
"reactionHash": "c480dd52c26a950cdf8f5bbde63e952739bd19ba4f12e05cfe8ce16631469f8f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsv7006uxvddt4gybr7i",
"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "rsvj7ohdnc534e79bb8z56pr",
"parentId": "cmisbzsv7006txvddva4fbucj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rsvj7ohdnc534e79bb8z56pr",
"inchikey": "KWRSQQQEMTWZTI-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC(=O)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsv7006vxvdd5ro1jgrk",
"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisbzsv7006txvddva4fbucj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tk01vcqvdbi91gdmuscr5z5t",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}