Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CN(CCO)C2=O)CC1
InChiKey
KYCNGOBWEGQXGT-MRXNPFEDSA-N
Route Signature
96195e9fccf529a5d1ea164fdb7615c455cd5a8f5cf73d8d0bbf481ae41de89f
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_72ede80685db61b156a54db7",
"signature": "96195e9fccf529a5d1ea164fdb7615c455cd5a8f5cf73d8d0bbf481ae41de89f",
"contentHash": "023cbf6278b2ea59b985b2fd50d4e65b6e5b8bd38e62799bad9feef515fb24ff",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_acaf54315ec5ff91946591f2",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-063/190",
"moleculeId": "sa_ef12176031b3b12c9455d59b",
"smiles": "CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CN(CCO)C2=O)CC1",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_ef12176031b3b12c9455d59b",
"inchikey": "KYCNGOBWEGQXGT-MRXNPFEDSA-N",
"smiles": "CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CN(CCO)C2=O)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18847",
"routeId": "sa_72ede80685db61b156a54db7",
"moleculeId": "sa_ef12176031b3b12c9455d59b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ef12176031b3b12c9455d59b",
"inchikey": "KYCNGOBWEGQXGT-MRXNPFEDSA-N",
"smiles": "CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CN(CCO)C2=O)CC1"
},
"smiles": "CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CN(CCO)C2=O)CC1",
"reactionStepId": "sa_4241fa7d35a4957902e2625f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4241fa7d35a4957902e2625f",
"reactionHash": "6d8d38f67b0ae5585f6737cff3ae718bcf44d9919cd0087101fb1d76aba294a6"
},
"children": [
{
"id": "18848",
"routeId": "sa_72ede80685db61b156a54db7",
"moleculeId": "sa_7af542af180547d3552b4a56",
"parentId": "18847",
"isLeaf": false,
"molecule": {
"id": "sa_7af542af180547d3552b4a56",
"inchikey": "VYWGKAASKWNDHP-OAQYLSRUSA-N",
"smiles": "CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CN(CCO[Si](C)(C)C(C)(C)C)C2=O)CC1"
},
"smiles": "CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CN(CCO[Si](C)(C)C(C)(C)C)C2=O)CC1",
"reactionStepId": "sa_a275d8a04b07da0b240d6eb7",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a275d8a04b07da0b240d6eb7",
"reactionHash": "8020be7dba5ccbb89fd03bf6996b6de7795a29a9ae62a63ca36a4dc9931d6a97"
},
"children": [
{
"id": "18849",
"routeId": "sa_72ede80685db61b156a54db7",
"moleculeId": "sa_b434cf8e6af94d706ef0818c",
"parentId": "18848",
"isLeaf": true,
"molecule": {
"id": "sa_b434cf8e6af94d706ef0818c",
"inchikey": "JBKINHFZTVLNEM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCBr"
},
"smiles": "CC(C)(C)[Si](C)(C)OCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18850",
"routeId": "sa_72ede80685db61b156a54db7",
"moleculeId": "sa_b3a834aa97d0596809cadd94",
"parentId": "18848",
"isLeaf": false,
"molecule": {
"id": "sa_b3a834aa97d0596809cadd94",
"inchikey": "JGXUYJUQTMMZNX-CQSZACIVSA-N",
"smiles": "CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CNC2=O)CC1"
},
"smiles": "CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CNC2=O)CC1",
"reactionStepId": "sa_2be43ccaf37507c4a958d149",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2be43ccaf37507c4a958d149",
"reactionHash": "ed9edb8037a60da66712ba95f2a09d5c0a51f17fd664a10ba972e45ba4553bb3"
},
"children": [
{
"id": "18851",
"routeId": "sa_72ede80685db61b156a54db7",
"moleculeId": "sa_d908ab9aa76d9902180748a9",
"parentId": "18850",
"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": "18852",
"routeId": "sa_72ede80685db61b156a54db7",
"moleculeId": "sa_e67873052ebecd967dd790f2",
"parentId": "18851",
"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": "18853",
"routeId": "sa_72ede80685db61b156a54db7",
"moleculeId": "sa_a376de606ce3faac7c1c0a4f",
"parentId": "18852",
"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": "18854",
"routeId": "sa_72ede80685db61b156a54db7",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "18853",
"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": "18855",
"routeId": "sa_72ede80685db61b156a54db7",
"moleculeId": "sa_c118f6decacf9b4846b5ec7f",
"parentId": "18853",
"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": "18856",
"routeId": "sa_72ede80685db61b156a54db7",
"moleculeId": "sa_ffc04f7a423b1508a254eb43",
"parentId": "18853",
"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": "18857",
"routeId": "sa_72ede80685db61b156a54db7",
"moleculeId": "sa_57856314bac41ad5179343d7",
"parentId": "18852",
"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": []
}
]
}
]
},
{
"id": "18858",
"routeId": "sa_72ede80685db61b156a54db7",
"moleculeId": "sa_ac65985475455c20fb6138f2",
"parentId": "18850",
"isLeaf": true,
"molecule": {
"id": "sa_ac65985475455c20fb6138f2",
"inchikey": "UZRXHHMTKCJKTQ-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCC(O)CC1"
},
"smiles": "CC(C)N1CCC(O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}