Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1
InChiKey
LXNPJDDEOQMAOP-UHFFFAOYSA-N
Route Signature
63332328c497c97dcc1e307a8613222a2262af1dcdddb5555ae7dbf2557c08a5
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ab1d1b415a034ce4cb202067",
"signature": "63332328c497c97dcc1e307a8613222a2262af1dcdddb5555ae7dbf2557c08a5",
"contentHash": "abc0b3ed5934b67410b11131598b2cd6ac3d882cc88f582b21c0f6f0771dc8b9",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_f483073ef4fba2f4f13a94ff",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-00381",
"moleculeId": "sa_414078cdc635bd27b7849716",
"smiles": "CC1(C)Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_414078cdc635bd27b7849716",
"inchikey": "LXNPJDDEOQMAOP-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "4182",
"routeId": "sa_ab1d1b415a034ce4cb202067",
"moleculeId": "sa_414078cdc635bd27b7849716",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_414078cdc635bd27b7849716",
"inchikey": "LXNPJDDEOQMAOP-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1"
},
"smiles": "CC1(C)Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1",
"reactionStepId": "sa_11387a4529ea9f0cdf5d9351",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08334292B1;0263;1261853\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][c:6]2[c:5]([cH:19]1)[CH2:4][C:2]([CH3:1])([CH3:3])[O:20]2.CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[c:6]([cH:7][cH:8][c:9]([B:10]3[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]3)[cH:19]2)[O:20]1\"},\"mapped_reaction_smiles\":\"Br[c:9]1[cH:8][cH:7][c:6]2[c:5]([cH:19]1)[CH2:4][C:2]([CH3:1])([CH3:3])[O:20]2.CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[c:6]([cH:7][cH:8][c:9]([B:10]3[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]3)[cH:19]2)[O:20]1\"}",
"reactionStep": {
"id": "sa_11387a4529ea9f0cdf5d9351",
"reactionHash": "4340b8db63ca6200694a1e08ecc33640d1bbd22364d2ca9680a09edff2bf1dcb"
},
"children": [
{
"id": "4183",
"routeId": "sa_ab1d1b415a034ce4cb202067",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "4182",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "4184",
"routeId": "sa_ab1d1b415a034ce4cb202067",
"moleculeId": "sa_051e3119f8eef0bd58dbb84e",
"parentId": "4182",
"isLeaf": false,
"molecule": {
"id": "sa_051e3119f8eef0bd58dbb84e",
"inchikey": "OTTUXKDHMIKPFI-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2cc(Br)ccc2O1"
},
"smiles": "CC1(C)Cc2cc(Br)ccc2O1",
"reactionStepId": "sa_2ef66b471011869b3dd7f55d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08334292B1;0261;1261852\",\"rsmi\":\"[CH2:1]=[C:2]([CH3:3])[CH2:4][c:5]1[c:6]([OH:12])[cH:7][cH:8][c:9]([Br:10])[cH:11]1>COC(C)(C)C.ClCCl.II>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[c:6]([cH:7][cH:8][c:9]([Br:10])[cH:11]2)[O:12]1\"},\"mapped_reaction_smiles\":\"[CH2:1]=[C:2]([CH3:3])[CH2:4][c:5]1[c:6]([OH:12])[cH:7][cH:8][c:9]([Br:10])[cH:11]1>COC(C)(C)C.ClCCl.II>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[c:6]([cH:7][cH:8][c:9]([Br:10])[cH:11]2)[O:12]1\"}",
"reactionStep": {
"id": "sa_2ef66b471011869b3dd7f55d",
"reactionHash": "1018314925a52f68594598ced36761cb3d5d53888db693eb3af14f70ed68f69a"
},
"children": [
{
"id": "4185",
"routeId": "sa_ab1d1b415a034ce4cb202067",
"moleculeId": "sa_057923f85a15a6e5d4b857cf",
"parentId": "4184",
"isLeaf": false,
"molecule": {
"id": "sa_057923f85a15a6e5d4b857cf",
"inchikey": "GUCJJEZSUWJIMA-UHFFFAOYSA-N",
"smiles": "C=C(C)Cc1cc(Br)ccc1O"
},
"smiles": "C=C(C)Cc1cc(Br)ccc1O",
"reactionStepId": "sa_c1cdc296c4efe0996251348c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08334292B1;0259;1261851\",\"rsmi\":\"[CH2:1]=[C:2]([CH3:3])[CH2:4][O:7][c:6]1[cH:5][cH:12][c:10]([Br:11])[cH:9][cH:8]1>CN(C)C=O.COC(C)(C)C>[CH2:1]=[C:2]([CH3:3])[CH2:4][c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([Br:11])[cH:12]1\"},\"mapped_reaction_smiles\":\"[CH2:1]=[C:2]([CH3:3])[CH2:4][O:7][c:6]1[cH:5][cH:12][c:10]([Br:11])[cH:9][cH:8]1>CN(C)C=O.COC(C)(C)C>[CH2:1]=[C:2]([CH3:3])[CH2:4][c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([Br:11])[cH:12]1\"}",
"reactionStep": {
"id": "sa_c1cdc296c4efe0996251348c",
"reactionHash": "ee2ac62594d4dd83f91cb75f0ec9179d53e8387586d7eddd3cfb785c3f03312f"
},
"children": [
{
"id": "4186",
"routeId": "sa_ab1d1b415a034ce4cb202067",
"moleculeId": "sa_79089bf3e989f839dd00b3fe",
"parentId": "4185",
"isLeaf": false,
"molecule": {
"id": "sa_79089bf3e989f839dd00b3fe",
"inchikey": "KHQSRDPRMBZDDT-UHFFFAOYSA-N",
"smiles": "C=C(C)COc1ccc(Br)cc1"
},
"smiles": "C=C(C)COc1ccc(Br)cc1",
"reactionStepId": "sa_b2b31aeeb24cfa67d002614f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08334292B1;0257;1261850\",\"rsmi\":\"Br[CH2:4][C:2](=[CH2:1])[CH3:3].[OH:5][c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1>CC(C)=O.ClCCl.O=C(O)O.[K+].[K+]>[CH2:1]=[C:2]([CH3:3])[CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"Br[CH2:4][C:2](=[CH2:1])[CH3:3].[OH:5][c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1>CC(C)=O.ClCCl.O=C(O)O.[K+].[K+]>[CH2:1]=[C:2]([CH3:3])[CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_b2b31aeeb24cfa67d002614f",
"reactionHash": "6086aa4b9eca25d2cefcafb5bc7d1f44616f610cfefe393db0b533f7c2e20813"
},
"children": [
{
"id": "4187",
"routeId": "sa_ab1d1b415a034ce4cb202067",
"moleculeId": "sa_a39df90fd8de03f4af45b4e1",
"parentId": "4186",
"isLeaf": true,
"molecule": {
"id": "sa_a39df90fd8de03f4af45b4e1",
"inchikey": "GZFGOTFRPZRKDS-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cc1"
},
"smiles": "Oc1ccc(Br)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "4188",
"routeId": "sa_ab1d1b415a034ce4cb202067",
"moleculeId": "sa_ffcd1bcb02c897c25f12ad6b",
"parentId": "4186",
"isLeaf": true,
"molecule": {
"id": "sa_ffcd1bcb02c897c25f12ad6b",
"inchikey": "USEGQJLHQSTGHW-UHFFFAOYSA-N",
"smiles": "C=C(C)CBr"
},
"smiles": "C=C(C)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}