Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H](n1ncn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChiKey
BUBACEVNUBXTOH-ADLMAVQZSA-N
Route Signature
4541cdb5ff666b36180c0ddcd64f6f7e64d10e479ce9ca997902b954bec9a0dd
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b55befc889723177ce833e54",
"signature": "4541cdb5ff666b36180c0ddcd64f6f7e64d10e479ce9ca997902b954bec9a0dd",
"contentHash": "d5365fee7751563431acb606d200fdbf14de8cf80011014286b70ce717848ada",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_a97a6ad2263bce7e2ff3df41",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-058/190",
"moleculeId": "sa_e373e15c5ba98c427d82726f",
"smiles": "C[C@@H](n1ncn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_e373e15c5ba98c427d82726f",
"inchikey": "BUBACEVNUBXTOH-ADLMAVQZSA-N",
"smiles": "C[C@@H](n1ncn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18773",
"routeId": "sa_b55befc889723177ce833e54",
"moleculeId": "sa_e373e15c5ba98c427d82726f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e373e15c5ba98c427d82726f",
"inchikey": "BUBACEVNUBXTOH-ADLMAVQZSA-N",
"smiles": "C[C@@H](n1ncn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"smiles": "C[C@@H](n1ncn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1",
"reactionStepId": "sa_4b9e62da7b40a9d926b7909a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4b9e62da7b40a9d926b7909a",
"reactionHash": "2bf6f3f1252ac73a2b12be9f4f01d9e4824ee378ff24fd53fb99860803b493a7"
},
"children": [
{
"id": "18774",
"routeId": "sa_b55befc889723177ce833e54",
"moleculeId": "sa_e4371374e23c8c208caaec74",
"parentId": "18773",
"isLeaf": false,
"molecule": {
"id": "sa_e4371374e23c8c208caaec74",
"inchikey": "HUEOYXUALXBOSZ-QUBYGPBYSA-N",
"smiles": "C[C@H](O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"smiles": "C[C@H](O)[C@@]1(c2ccc(F)cc2F)CO1",
"reactionStepId": "sa_9cf413d6d6660c62052df7f6",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9cf413d6d6660c62052df7f6",
"reactionHash": "8dfcac7023228fafe12a1e18612b203981ab47a30f9a3625bbfeb1bf26b0aed8"
},
"children": [
{
"id": "18775",
"routeId": "sa_b55befc889723177ce833e54",
"moleculeId": "sa_18a7658931635e8e6b9403a8",
"parentId": "18774",
"isLeaf": false,
"molecule": {
"id": "sa_18a7658931635e8e6b9403a8",
"inchikey": "AYMWCFJKFUJQSB-APPDUMDISA-N",
"smiles": "C[C@H](OC(=O)c1ccccc1)[C@@]1(c2ccc(F)cc2F)CO1"
},
"smiles": "C[C@H](OC(=O)c1ccccc1)[C@@]1(c2ccc(F)cc2F)CO1",
"reactionStepId": "sa_049c85eba481289ab4696c06",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_049c85eba481289ab4696c06",
"reactionHash": "bf224d97f4295ccdea036c802b2906d0c1f341d05b5f1ba72defc2b02ebeed50"
},
"children": [
{
"id": "18776",
"routeId": "sa_b55befc889723177ce833e54",
"moleculeId": "sa_cbb4cbdd0d0489518ae46155",
"parentId": "18775",
"isLeaf": false,
"molecule": {
"id": "sa_cbb4cbdd0d0489518ae46155",
"inchikey": "HUEOYXUALXBOSZ-LHLIQPBNSA-N",
"smiles": "C[C@@H](O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"smiles": "C[C@@H](O)[C@@]1(c2ccc(F)cc2F)CO1",
"reactionStepId": "sa_96157cefdd2a9a6c6e7ac736",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_96157cefdd2a9a6c6e7ac736",
"reactionHash": "8d2cdf6fd4c980b13f3b466f399034d448b79a003bbc5864f53181db59ca2c78"
},
"children": [
{
"id": "18777",
"routeId": "sa_b55befc889723177ce833e54",
"moleculeId": "sa_67857c6466515c628b097385",
"parentId": "18776",
"isLeaf": false,
"molecule": {
"id": "sa_67857c6466515c628b097385",
"inchikey": "LHMRCRFZTRBFPO-VVVCHXIZSA-N",
"smiles": "C[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@]1(c2ccc(F)cc2F)CO1"
},
"smiles": "C[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@]1(c2ccc(F)cc2F)CO1",
"reactionStepId": "sa_0446be719dc09fb6dc7c6078",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_0446be719dc09fb6dc7c6078",
"reactionHash": "de423db180c5a888caeadf9ae5225ee549b177b2898ae377a0d7e2ac4151641d"
},
"children": [
{
"id": "18778",
"routeId": "sa_b55befc889723177ce833e54",
"moleculeId": "sa_b90250c09dd1035dafe452e9",
"parentId": "18777",
"isLeaf": false,
"molecule": {
"id": "sa_b90250c09dd1035dafe452e9",
"inchikey": "HUEOYXUALXBOSZ-ZMMDDIOLSA-N",
"smiles": "C[C@@H](O)C1(c2ccc(F)cc2F)CO1"
},
"smiles": "C[C@@H](O)C1(c2ccc(F)cc2F)CO1",
"reactionStepId": "sa_485541af7eb22dc4e234e7c2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_485541af7eb22dc4e234e7c2",
"reactionHash": "b52d0d83bb3890521bf9a4558db72b177c3c311d0e3b395c715affbf417b55ee"
},
"children": [
{
"id": "18779",
"routeId": "sa_b55befc889723177ce833e54",
"moleculeId": "sa_29fdadce8c42c0243e047284",
"parentId": "18778",
"isLeaf": false,
"molecule": {
"id": "sa_29fdadce8c42c0243e047284",
"inchikey": "PWBIMUAZFIPFKO-SFNBMPIDSA-N",
"smiles": "C[C@@H](OC1CCCCO1)C1(c2ccc(F)cc2F)CO1"
},
"smiles": "C[C@@H](OC1CCCCO1)C1(c2ccc(F)cc2F)CO1",
"reactionStepId": "sa_01db32eb8aac6e11322e2484",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_01db32eb8aac6e11322e2484",
"reactionHash": "7b020e4cbe32f50a5c14032bed5e8f47c48396214672f2ecec9a8e27ec0caac6"
},
"children": [
{
"id": "18780",
"routeId": "sa_b55befc889723177ce833e54",
"moleculeId": "sa_52d0187c5a363f92fac9f6d5",
"parentId": "18779",
"isLeaf": true,
"molecule": {
"id": "sa_52d0187c5a363f92fac9f6d5",
"inchikey": "PANPCCDZBDSJOU-CGCSKFHYSA-N",
"smiles": "C[C@@H](OC1CCCCO1)C(=O)c1ccc(F)cc1F"
},
"smiles": "C[C@@H](OC1CCCCO1)C(=O)c1ccc(F)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18781",
"routeId": "sa_b55befc889723177ce833e54",
"moleculeId": "sa_c7721549be3f9080b3142f8e",
"parentId": "18779",
"isLeaf": true,
"molecule": {
"id": "sa_c7721549be3f9080b3142f8e",
"inchikey": "YRYSAWZMIRQUBO-UHFFFAOYSA-N",
"smiles": "C[S+](C)(C)=O"
},
"smiles": "C[S+](C)(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18782",
"routeId": "sa_b55befc889723177ce833e54",
"moleculeId": "sa_f0d2c3f3321504d807cc3297",
"parentId": "18777",
"isLeaf": true,
"molecule": {
"id": "sa_f0d2c3f3321504d807cc3297",
"inchikey": "NNOHXABAQAGKRZ-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1"
},
"smiles": "O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18783",
"routeId": "sa_b55befc889723177ce833e54",
"moleculeId": "sa_a593b12b39830300f29cbb4c",
"parentId": "18775",
"isLeaf": true,
"molecule": {
"id": "sa_a593b12b39830300f29cbb4c",
"inchikey": "WPYMKLBDIGXBTP-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1"
},
"smiles": "O=C(O)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18784",
"routeId": "sa_b55befc889723177ce833e54",
"moleculeId": "sa_2ae23c3f4511259cb6275fff",
"parentId": "18773",
"isLeaf": true,
"molecule": {
"id": "sa_2ae23c3f4511259cb6275fff",
"inchikey": "PMXUOAFWKPAZIG-UHFFFAOYSA-N",
"smiles": "O=c1[nH]ncn1-c1ccc(Cl)cc1"
},
"smiles": "O=c1[nH]ncn1-c1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}