Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
BrCc1cc2c(cc1I)CCC2
InChiKey
PJRMURDIXTXDMV-UHFFFAOYSA-N
Route Signature
4cb6355b13743c34bbc0d8857503cc0afbd1dc24168534f80c4f11a20c5d2570
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_657f6a4904ba5a998aa10301",
"signature": "4cb6355b13743c34bbc0d8857503cc0afbd1dc24168534f80c4f11a20c5d2570",
"contentHash": "e48d89e1dce5c0e2e9ddfe8e8d773877e563f995b29e94b61062f87097a5d4bc",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_7c88461b31b8ca7012f81fb5",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03230",
"moleculeId": "sa_e538342fe810cd1fb7bfa0b3",
"smiles": "BrCc1cc2c(cc1I)CCC2",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e538342fe810cd1fb7bfa0b3",
"inchikey": "PJRMURDIXTXDMV-UHFFFAOYSA-N",
"smiles": "BrCc1cc2c(cc1I)CCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15062",
"routeId": "sa_657f6a4904ba5a998aa10301",
"moleculeId": "sa_e538342fe810cd1fb7bfa0b3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e538342fe810cd1fb7bfa0b3",
"inchikey": "PJRMURDIXTXDMV-UHFFFAOYSA-N",
"smiles": "BrCc1cc2c(cc1I)CCC2"
},
"smiles": "BrCc1cc2c(cc1I)CCC2",
"reactionStepId": "sa_76fb3f7bf1d05d70d732ebef",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090042892A1;0197;666397\",\"rsmi\":\"BrC(Br)(Br)[Br:1].O[CH2:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Br:1][CH2:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2\"},\"mapped_reaction_smiles\":\"BrC(Br)(Br)[Br:1].O[CH2:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Br:1][CH2:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2\"}",
"reactionStep": {
"id": "sa_76fb3f7bf1d05d70d732ebef",
"reactionHash": "02330611e7f841e03eefe394c8c5f35b0984420d51c890383dc34e52587dd4d9"
},
"children": [
{
"id": "15063",
"routeId": "sa_657f6a4904ba5a998aa10301",
"moleculeId": "sa_d501d4f8f72e8d66ad5e01cb",
"parentId": "15062",
"isLeaf": true,
"molecule": {
"id": "sa_d501d4f8f72e8d66ad5e01cb",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"smiles": "BrC(Br)(Br)Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15064",
"routeId": "sa_657f6a4904ba5a998aa10301",
"moleculeId": "sa_959d6053f5df45dc7bb04a22",
"parentId": "15062",
"isLeaf": false,
"molecule": {
"id": "sa_959d6053f5df45dc7bb04a22",
"inchikey": "IEFBALKIPBMNLJ-UHFFFAOYSA-N",
"smiles": "OCc1cc2c(cc1I)CCC2"
},
"smiles": "OCc1cc2c(cc1I)CCC2",
"reactionStepId": "sa_38c4595a4cf10875f68b3b16",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090042892A1;0196;666396\",\"rsmi\":\"[O:1]=[CH:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2>CCO.B.[Na+]>[OH:1][CH2:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2\"},\"mapped_reaction_smiles\":\"[O:1]=[CH:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2>CCO.B.[Na+]>[OH:1][CH2:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2\"}",
"reactionStep": {
"id": "sa_38c4595a4cf10875f68b3b16",
"reactionHash": "da22288086b6f9d777d997a7a8b0d953ea6948ea80e28c091067c5a9e6808a83"
},
"children": [
{
"id": "15065",
"routeId": "sa_657f6a4904ba5a998aa10301",
"moleculeId": "sa_322a0eb88c674cffceaca5d7",
"parentId": "15064",
"isLeaf": false,
"molecule": {
"id": "sa_322a0eb88c674cffceaca5d7",
"inchikey": "PKAQAXNIHDQSQK-UHFFFAOYSA-N",
"smiles": "O=Cc1cc2c(cc1I)CCC2"
},
"smiles": "O=Cc1cc2c(cc1I)CCC2",
"reactionStepId": "sa_475f14a13f5f4ac80763e9dc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090042892A1;0195;666395\",\"rsmi\":\"CC[O:1]CC.N#[C:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2>CC(C)C[Al+]CC(C)C.Cc1ccccc1.Cl.ClCCl.[HH]>[O:1]=[CH:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2\"},\"mapped_reaction_smiles\":\"CC[O:1]CC.N#[C:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2>CC(C)C[Al+]CC(C)C.Cc1ccccc1.Cl.ClCCl.[HH]>[O:1]=[CH:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2\"}",
"reactionStep": {
"id": "sa_475f14a13f5f4ac80763e9dc",
"reactionHash": "ba1ed077fb6adeeb403f3301aa64e4cf3158915d27ac1f893abda5bd4d67804f"
},
"children": [
{
"id": "15066",
"routeId": "sa_657f6a4904ba5a998aa10301",
"moleculeId": "sa_0e7d7c17dd6c1b3a042a42d2",
"parentId": "15065",
"isLeaf": false,
"molecule": {
"id": "sa_0e7d7c17dd6c1b3a042a42d2",
"inchikey": "HICNOCKZXXMCJF-UHFFFAOYSA-N",
"smiles": "N#Cc1cc2c(cc1I)CCC2"
},
"smiles": "N#Cc1cc2c(cc1I)CCC2",
"reactionStepId": "sa_ac917b3c562d42e92cb34a08",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090042892A1;0194;666394\",\"rsmi\":\"N[c:4]1[c:3]([C:2]#[N:1])[cH:12][c:11]2[c:7]([cH:6]1)[CH2:8][CH2:9][CH2:10]2.[IH:5]>CC(C)CCON=O.ClC(Cl)Cl>[N:1]#[C:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2\"},\"mapped_reaction_smiles\":\"N[c:4]1[c:3]([C:2]#[N:1])[cH:12][c:11]2[c:7]([cH:6]1)[CH2:8][CH2:9][CH2:10]2.[IH:5]>CC(C)CCON=O.ClC(Cl)Cl>[N:1]#[C:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2\"}",
"reactionStep": {
"id": "sa_ac917b3c562d42e92cb34a08",
"reactionHash": "e28f689c56285a1e21cafa9eb92cef04fcaf7e238632e08c24cf7e6c19622f0c"
},
"children": [
{
"id": "15067",
"routeId": "sa_657f6a4904ba5a998aa10301",
"moleculeId": "sa_62d356dd6a0903d7f0825d15",
"parentId": "15066",
"isLeaf": true,
"molecule": {
"id": "sa_62d356dd6a0903d7f0825d15",
"inchikey": "RQPYPIRQBCSWBU-UHFFFAOYSA-N",
"smiles": "N#Cc1cc2c(cc1N)CCC2"
},
"smiles": "N#Cc1cc2c(cc1N)CCC2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15068",
"routeId": "sa_657f6a4904ba5a998aa10301",
"moleculeId": "sa_bc906e425e53d363266dfe60",
"parentId": "15066",
"isLeaf": true,
"molecule": {
"id": "sa_bc906e425e53d363266dfe60",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"smiles": "I",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15069",
"routeId": "sa_657f6a4904ba5a998aa10301",
"moleculeId": "sa_16040b49c4820eac5148d9c2",
"parentId": "15065",
"isLeaf": true,
"molecule": {
"id": "sa_16040b49c4820eac5148d9c2",
"inchikey": "RTZKZFJDLAIYFH-UHFFFAOYSA-N",
"smiles": "CCOCC"
},
"smiles": "CCOCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}