Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C
InChiKey
FJNPSCMPIMJRJR-NSHDSACASA-N
Route Signature
f786a38e9ed426ac9e17f099efceed913469f86c749d8898f908b3afb221b201
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwo1000vzfddfs53c6b5",
"signature": "f786a38e9ed426ac9e17f099efceed913469f86c749d8898f908b3afb221b201",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwo0000uzfddpwgoka8e",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-08910",
"moleculeId": "socxxsi04hh23bmk2hdquifm",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "socxxsi04hh23bmk2hdquifm",
"inchikey": "FJNPSCMPIMJRJR-NSHDSACASA-N",
"smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwo1000wzfdd0051w1uf",
"routeId": "cmisbzwo1000vzfddfs53c6b5",
"moleculeId": "socxxsi04hh23bmk2hdquifm",
"parentId": null,
"reactionStepId": "qhgfpy118snat6awgezyvlby",
"isLeaf": false,
"molecule": {
"id": "socxxsi04hh23bmk2hdquifm",
"inchikey": "FJNPSCMPIMJRJR-NSHDSACASA-N",
"smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C"
},
"reactionStep": {
"id": "qhgfpy118snat6awgezyvlby",
"reactionHash": "f4b5733c530c0b25387b912b579b20feddb523dc55a78f9e821ce9e0a8732704",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzwo1000xzfddstt7spn7",
"routeId": "cmisbzwo1000vzfddfs53c6b5",
"moleculeId": "bu32ax8rk4xn6sdw9v6dfjg2",
"parentId": "cmisbzwo1000wzfdd0051w1uf",
"reactionStepId": "tvazemaf61wusifrf0p4jcdb",
"isLeaf": false,
"molecule": {
"id": "bu32ax8rk4xn6sdw9v6dfjg2",
"inchikey": "UXXDARYIURDZSU-QMMMGPOBSA-N",
"smiles": "CCOC(=O)CC(=O)[C@H](C)NC(=O)OC(C)(C)C"
},
"reactionStep": {
"id": "tvazemaf61wusifrf0p4jcdb",
"reactionHash": "5b5a1049555e6333c88282e1fb0c5cb25d1d7db305870d7876c90287f6b66a2c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzwo2000zzfddlmmyufhm",
"routeId": "cmisbzwo1000vzfddfs53c6b5",
"moleculeId": "p8c1ry08lr451cjmvp1g34ou",
"parentId": "cmisbzwo1000xzfddstt7spn7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "p8c1ry08lr451cjmvp1g34ou",
"inchikey": "HGINADPHJQTSKN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwo20010zfdd3rqkkpy3",
"routeId": "cmisbzwo1000vzfddfs53c6b5",
"moleculeId": "wx220fk3ep3v05ymhdmyx7a0",
"parentId": "cmisbzwo1000xzfddstt7spn7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wx220fk3ep3v05ymhdmyx7a0",
"inchikey": "QVHJQCGUWFKTSE-YFKPBYRVSA-N",
"smiles": "C[C@H](NC(=O)OC(C)(C)C)C(=O)O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwo1000yzfddipx5jhcx",
"routeId": "cmisbzwo1000vzfddfs53c6b5",
"moleculeId": "hloetv00s9p8yx7btquhf3r7",
"parentId": "cmisbzwo1000wzfdd0051w1uf",
"reactionStepId": "l7qb6gk03v1nuf46efeolbnc",
"isLeaf": false,
"molecule": {
"id": "hloetv00s9p8yx7btquhf3r7",
"inchikey": "DRYBIYUFOUZEOK-UHFFFAOYSA-N",
"smiles": "Nc1cccc(F)c1C=O"
},
"reactionStep": {
"id": "l7qb6gk03v1nuf46efeolbnc",
"reactionHash": "69f1d6c79ffa6dd9a37ba17821f52c2c3b5a751f0288b561108e50efe29e9fbd",
"template": null,
"metadata": "{\"ID\":\"US20130085131A1;0351;1352921\",\"rsmi\":\"[NH2:1][c:2]1[c:3]([CH2:4][OH:5])[c:6]([F:7])[cH:8][cH:9][cH:10]1>ClCCl.O=[Cr](=O)(O)O[Cr](=O)(=O)O.c1ccncc1.c1ccncc1>[NH2:1][c:2]1[c:3]([CH:4]=[O:5])[c:6]([F:7])[cH:8][cH:9][cH:10]1\"}"
},
"children": [
{
"id": "cmisbzwo20011zfddzy85vhsn",
"routeId": "cmisbzwo1000vzfddfs53c6b5",
"moleculeId": "oep4cawlg4rnpv6w3l54s8z0",
"parentId": "cmisbzwo1000yzfddipx5jhcx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "oep4cawlg4rnpv6w3l54s8z0",
"inchikey": "PHBLZACTWWFAER-UHFFFAOYSA-N",
"smiles": "Nc1cccc(F)c1CO"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}