Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1nc(C)c(C(=O)Nc2ccc(-c3ccc(C45CCC(CC(=O)OC)(CC4)OC5)cc3)cc2)o1
InChiKey
WOLQYJLGWZWHSQ-UHFFFAOYSA-N
Route Signature
2cb3ab9eb0a97d6f4f59a122d7b5fb30d04d4ff1a35defb0a26b780b16557665
Synthesis route with 6 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_55dd3f2ad2809d7175a81128",
"signature": "2cb3ab9eb0a97d6f4f59a122d7b5fb30d04d4ff1a35defb0a26b780b16557665",
"contentHash": "fe2fe9bcbe2f12bce4b6fcd61f6680536a2070577499a8451ba382626e0d1275",
"length": 6,
"isConvergent": true
},
"target": {
"id": "sa_4757c2b6a33f2b8b1c90e73b",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-010/190",
"moleculeId": "sa_58faefca6d4205c4ed524ffe",
"smiles": "CCc1nc(C)c(C(=O)Nc2ccc(-c3ccc(C45CCC(CC(=O)OC)(CC4)OC5)cc3)cc2)o1",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_58faefca6d4205c4ed524ffe",
"inchikey": "WOLQYJLGWZWHSQ-UHFFFAOYSA-N",
"smiles": "CCc1nc(C)c(C(=O)Nc2ccc(-c3ccc(C45CCC(CC(=O)OC)(CC4)OC5)cc3)cc2)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18185",
"routeId": "sa_55dd3f2ad2809d7175a81128",
"moleculeId": "sa_58faefca6d4205c4ed524ffe",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_58faefca6d4205c4ed524ffe",
"inchikey": "WOLQYJLGWZWHSQ-UHFFFAOYSA-N",
"smiles": "CCc1nc(C)c(C(=O)Nc2ccc(-c3ccc(C45CCC(CC(=O)OC)(CC4)OC5)cc3)cc2)o1"
},
"smiles": "CCc1nc(C)c(C(=O)Nc2ccc(-c3ccc(C45CCC(CC(=O)OC)(CC4)OC5)cc3)cc2)o1",
"reactionStepId": "sa_d28e7d55a3d42daf2198447f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d28e7d55a3d42daf2198447f",
"reactionHash": "ce1e3322bf8299842a4d33157648b26902771b7290d849129b8006c90b1c83ff"
},
"children": [
{
"id": "18186",
"routeId": "sa_55dd3f2ad2809d7175a81128",
"moleculeId": "sa_d0cb012fccfdca6fe2632bd5",
"parentId": "18185",
"isLeaf": false,
"molecule": {
"id": "sa_d0cb012fccfdca6fe2632bd5",
"inchikey": "VJIMTODWPBQTJD-UHFFFAOYSA-N",
"smiles": "CCc1nc(C)c(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)o1"
},
"smiles": "CCc1nc(C)c(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)o1",
"reactionStepId": "sa_698a5b30ddaa3afd706753cc",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_698a5b30ddaa3afd706753cc",
"reactionHash": "e326b1ee4def3894974c77429e87b7d32f0f71937372da7e2df5b7707faecfde"
},
"children": [
{
"id": "18187",
"routeId": "sa_55dd3f2ad2809d7175a81128",
"moleculeId": "sa_0e1191ed9829a612bee53a29",
"parentId": "18186",
"isLeaf": true,
"molecule": {
"id": "sa_0e1191ed9829a612bee53a29",
"inchikey": "GKZNKAQBBPQEBU-UHFFFAOYSA-N",
"smiles": "CCc1nc(C)c(C(=O)O)o1"
},
"smiles": "CCc1nc(C)c(C(=O)O)o1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18188",
"routeId": "sa_55dd3f2ad2809d7175a81128",
"moleculeId": "sa_9389f810c153d36cc08eba6b",
"parentId": "18186",
"isLeaf": true,
"molecule": {
"id": "sa_9389f810c153d36cc08eba6b",
"inchikey": "ZANPJXNYBVVNSD-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(N)cc2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2ccc(N)cc2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18189",
"routeId": "sa_55dd3f2ad2809d7175a81128",
"moleculeId": "sa_fb11e4e343ba651781cd95a5",
"parentId": "18185",
"isLeaf": false,
"molecule": {
"id": "sa_fb11e4e343ba651781cd95a5",
"inchikey": "WAXAYOXJTFKISR-UHFFFAOYSA-N",
"smiles": "COC(=O)CC12CCC(c3ccc(Br)cc3)(CC1)CO2"
},
"smiles": "COC(=O)CC12CCC(c3ccc(Br)cc3)(CC1)CO2",
"reactionStepId": "sa_6953e30b3d4098f40f11c5f2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6953e30b3d4098f40f11c5f2",
"reactionHash": "2e26c07eb958e2263753286eab00328bc75d074d5e96002289ceaa9e23e12b20"
},
"children": [
{
"id": "18190",
"routeId": "sa_55dd3f2ad2809d7175a81128",
"moleculeId": "sa_1fa37b1d3826e4f2b1d59d4a",
"parentId": "18189",
"isLeaf": false,
"molecule": {
"id": "sa_1fa37b1d3826e4f2b1d59d4a",
"inchikey": "FPCVKCAGZYLYME-UHFFFAOYSA-N",
"smiles": "COC(=O)C=C1CCC(CO)(c2ccc(Br)cc2)CC1"
},
"smiles": "COC(=O)C=C1CCC(CO)(c2ccc(Br)cc2)CC1",
"reactionStepId": "sa_fc95523da998a103e75a7b1b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_fc95523da998a103e75a7b1b",
"reactionHash": "3ba18ac21844e5626801fb9b1330ee3ce4bbfc69b0881e2e4d55c9a09e2045be"
},
"children": [
{
"id": "18191",
"routeId": "sa_55dd3f2ad2809d7175a81128",
"moleculeId": "sa_e7f3c8d8383f046623062291",
"parentId": "18190",
"isLeaf": true,
"molecule": {
"id": "sa_e7f3c8d8383f046623062291",
"inchikey": "SIGOIUCRXKUEIG-UHFFFAOYSA-N",
"smiles": "COC(=O)CP(=O)(OC)OC"
},
"smiles": "COC(=O)CP(=O)(OC)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18192",
"routeId": "sa_55dd3f2ad2809d7175a81128",
"moleculeId": "sa_2efb30289749b231554bd03a",
"parentId": "18190",
"isLeaf": false,
"molecule": {
"id": "sa_2efb30289749b231554bd03a",
"inchikey": "UYWCVYLLPRFEDC-UHFFFAOYSA-N",
"smiles": "O=C1CCC(CO)(c2ccc(Br)cc2)CC1"
},
"smiles": "O=C1CCC(CO)(c2ccc(Br)cc2)CC1",
"reactionStepId": "sa_a52e1a386f9696f542ef8c21",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a52e1a386f9696f542ef8c21",
"reactionHash": "804b6a2f941d0675fe20603c3d81c63d68e811d08400619d1b916b84c05fc697"
},
"children": [
{
"id": "18193",
"routeId": "sa_55dd3f2ad2809d7175a81128",
"moleculeId": "sa_88666c5c67cbcea5b43335f1",
"parentId": "18192",
"isLeaf": false,
"molecule": {
"id": "sa_88666c5c67cbcea5b43335f1",
"inchikey": "MPJGWVNYVDHYOD-UHFFFAOYSA-N",
"smiles": "OCC1(c2ccc(Br)cc2)CCC2(CC1)OCCO2"
},
"smiles": "OCC1(c2ccc(Br)cc2)CCC2(CC1)OCCO2",
"reactionStepId": "sa_9ba36a75797524fc92b70865",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9ba36a75797524fc92b70865",
"reactionHash": "8ce502a23ed310f208177ccbeb016496be2f2284d71a4347eeb87789c1bc6f29"
},
"children": [
{
"id": "18194",
"routeId": "sa_55dd3f2ad2809d7175a81128",
"moleculeId": "sa_a0c0b2d3146714f8120b89be",
"parentId": "18193",
"isLeaf": false,
"molecule": {
"id": "sa_a0c0b2d3146714f8120b89be",
"inchikey": "CJALSMIYAHGFTE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC2(CC1)OCCO2"
},
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC2(CC1)OCCO2",
"reactionStepId": "sa_1fb1be886c491bf7612896e0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1fb1be886c491bf7612896e0",
"reactionHash": "c480dd52c26a950cdf8f5bbde63e952739bd19ba4f12e05cfe8ce16631469f8f"
},
"children": [
{
"id": "18195",
"routeId": "sa_55dd3f2ad2809d7175a81128",
"moleculeId": "sa_e71e384a7edfe350e4d49cb7",
"parentId": "18194",
"isLeaf": true,
"molecule": {
"id": "sa_e71e384a7edfe350e4d49cb7",
"inchikey": "KWRSQQQEMTWZTI-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC(=O)CC1"
},
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC(=O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18196",
"routeId": "sa_55dd3f2ad2809d7175a81128",
"moleculeId": "sa_daa2686ce35f5333036b911a",
"parentId": "18194",
"isLeaf": true,
"molecule": {
"id": "sa_daa2686ce35f5333036b911a",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"smiles": "OCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}