Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H]1CNC(=O)c2cc3cc(OCCCN4CCCCC4)ccc3n21
InChiKey
SXIQMAUJDDRCPC-OAHLLOKOSA-N
Route Signature
a3fc621a4098eb3f3c4e390a006370a29c629524393979766313f46685f80856
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bf5863618875865ca7096c3c",
"signature": "a3fc621a4098eb3f3c4e390a006370a29c629524393979766313f46685f80856",
"contentHash": "be18f1edaee65283f88796722c6654f01bda8cfcc4ec98c313860cbd5286aa1a",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_c6ad85b707ab64e1c3f900f8",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-167/190",
"moleculeId": "sa_fe28c7ac1162105dc1349b9e",
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(OCCCN4CCCCC4)ccc3n21",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_fe28c7ac1162105dc1349b9e",
"inchikey": "SXIQMAUJDDRCPC-OAHLLOKOSA-N",
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(OCCCN4CCCCC4)ccc3n21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20142",
"routeId": "sa_bf5863618875865ca7096c3c",
"moleculeId": "sa_fe28c7ac1162105dc1349b9e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_fe28c7ac1162105dc1349b9e",
"inchikey": "SXIQMAUJDDRCPC-OAHLLOKOSA-N",
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(OCCCN4CCCCC4)ccc3n21"
},
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(OCCCN4CCCCC4)ccc3n21",
"reactionStepId": "sa_5e84e6e124a8e7788d8ad506",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5e84e6e124a8e7788d8ad506",
"reactionHash": "b6d1f2fabcb3724630b12c9a36a9672a9291793cf4f7e8990a6d617695eeea4d"
},
"children": [
{
"id": "20143",
"routeId": "sa_bf5863618875865ca7096c3c",
"moleculeId": "sa_60b03dbd902de8f42159b182",
"parentId": "20142",
"isLeaf": true,
"molecule": {
"id": "sa_60b03dbd902de8f42159b182",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"smiles": "C1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20144",
"routeId": "sa_bf5863618875865ca7096c3c",
"moleculeId": "sa_b81055cac416ba1273797f8d",
"parentId": "20142",
"isLeaf": false,
"molecule": {
"id": "sa_b81055cac416ba1273797f8d",
"inchikey": "SGPJKOPULFPJKY-SNVBAGLBSA-N",
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(OCCCCl)ccc3n21"
},
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(OCCCCl)ccc3n21",
"reactionStepId": "sa_da9d72404f2b5892f6a854cc",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_da9d72404f2b5892f6a854cc",
"reactionHash": "2a55159035a2b5a74fc735f83c1d89cbdf936b6888434b8395823927f8e9a71f"
},
"children": [
{
"id": "20145",
"routeId": "sa_bf5863618875865ca7096c3c",
"moleculeId": "sa_7149fcf762422aa7fa1761c3",
"parentId": "20144",
"isLeaf": true,
"molecule": {
"id": "sa_7149fcf762422aa7fa1761c3",
"inchikey": "MFESCIUQSIBMSM-UHFFFAOYSA-N",
"smiles": "ClCCCBr"
},
"smiles": "ClCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20146",
"routeId": "sa_bf5863618875865ca7096c3c",
"moleculeId": "sa_d908ab9aa76d9902180748a9",
"parentId": "20144",
"isLeaf": false,
"molecule": {
"id": "sa_d908ab9aa76d9902180748a9",
"inchikey": "OJDPSCCYNNCKNX-SSDOTTSWSA-N",
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(O)ccc3n21"
},
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(O)ccc3n21",
"reactionStepId": "sa_068bc2f4cbe12bcf942e06e4",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_068bc2f4cbe12bcf942e06e4",
"reactionHash": "917e1832b401a4068279367b6b2822495402235b1523158cd6670257508aaadc"
},
"children": [
{
"id": "20147",
"routeId": "sa_bf5863618875865ca7096c3c",
"moleculeId": "sa_e67873052ebecd967dd790f2",
"parentId": "20146",
"isLeaf": false,
"molecule": {
"id": "sa_e67873052ebecd967dd790f2",
"inchikey": "JDQYFBDUZKQQQD-QGZVFWFLSA-N",
"smiles": "CCOC(=O)c1cc2cc(O[Si](C)(C)C(C)(C)C)ccc2n1[C@H](C)CNC(=O)OC(C)(C)C"
},
"smiles": "CCOC(=O)c1cc2cc(O[Si](C)(C)C(C)(C)C)ccc2n1[C@H](C)CNC(=O)OC(C)(C)C",
"reactionStepId": "sa_d32bd872b656793449faa658",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d32bd872b656793449faa658",
"reactionHash": "c471a36bd47333376826434243bfdb302978ca03baed60f64d6708cb818302b5"
},
"children": [
{
"id": "20148",
"routeId": "sa_bf5863618875865ca7096c3c",
"moleculeId": "sa_a376de606ce3faac7c1c0a4f",
"parentId": "20147",
"isLeaf": false,
"molecule": {
"id": "sa_a376de606ce3faac7c1c0a4f",
"inchikey": "DYGROMUCWACWBU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2cc(O[Si](C)(C)C(C)(C)C)ccc2[nH]1"
},
"smiles": "CCOC(=O)c1cc2cc(O[Si](C)(C)C(C)(C)C)ccc2[nH]1",
"reactionStepId": "sa_9b29dcbe480e3bfd76151921",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9b29dcbe480e3bfd76151921",
"reactionHash": "93d15298ead2b8c387560932c511eaa5a435a79f6411daa362c35def9fd45bdf"
},
"children": [
{
"id": "20149",
"routeId": "sa_bf5863618875865ca7096c3c",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "20148",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20150",
"routeId": "sa_bf5863618875865ca7096c3c",
"moleculeId": "sa_c118f6decacf9b4846b5ec7f",
"parentId": "20148",
"isLeaf": true,
"molecule": {
"id": "sa_c118f6decacf9b4846b5ec7f",
"inchikey": "BIMHWDJKNOMNLD-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc2cc(O)ccc2[nH]1"
},
"smiles": "O=C(O)c1cc2cc(O)ccc2[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20151",
"routeId": "sa_bf5863618875865ca7096c3c",
"moleculeId": "sa_ffc04f7a423b1508a254eb43",
"parentId": "20148",
"isLeaf": true,
"molecule": {
"id": "sa_ffc04f7a423b1508a254eb43",
"inchikey": "RAXXELZNTBOGNW-UHFFFAOYSA-N",
"smiles": "c1c[nH]cn1"
},
"smiles": "c1c[nH]cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "20152",
"routeId": "sa_bf5863618875865ca7096c3c",
"moleculeId": "sa_57856314bac41ad5179343d7",
"parentId": "20147",
"isLeaf": true,
"molecule": {
"id": "sa_57856314bac41ad5179343d7",
"inchikey": "ZGFOJWQAHCHOLG-LURJTMIESA-N",
"smiles": "C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O1"
},
"smiles": "C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}