Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCCCCNC(=O)C=C(c1ccccc1)c1ccc(N)cc1
InChiKey
AIDQCZJLNXLPBK-UHFFFAOYSA-N
Route Signature
ac03e98a211694a3aefdb712fb1784054a1a9de44fd15ef7adcb5393d99823ee
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5d8f9f6ae89dd8851720354c",
"signature": "ac03e98a211694a3aefdb712fb1784054a1a9de44fd15ef7adcb5393d99823ee",
"contentHash": "3ba46b9f0097e571838f50ba8acbc92b7a91e331c25c7cece65e7d41d400f776",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_aac4e098cf0379d98b91671d",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-02359",
"moleculeId": "sa_d14bde9269ca95fc10f0b106",
"smiles": "CCCCCCCCCCNC(=O)C=C(c1ccccc1)c1ccc(N)cc1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d14bde9269ca95fc10f0b106",
"inchikey": "AIDQCZJLNXLPBK-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCNC(=O)C=C(c1ccccc1)c1ccc(N)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14762",
"routeId": "sa_5d8f9f6ae89dd8851720354c",
"moleculeId": "sa_d14bde9269ca95fc10f0b106",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d14bde9269ca95fc10f0b106",
"inchikey": "AIDQCZJLNXLPBK-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCNC(=O)C=C(c1ccccc1)c1ccc(N)cc1"
},
"smiles": "CCCCCCCCCCNC(=O)C=C(c1ccccc1)c1ccc(N)cc1",
"reactionStepId": "sa_5f368b277723ccf4e42e399b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04342781;;98346\",\"rsmi\":\"O=[N+:26]([O-])[c:25]1[cH:24][cH:23][c:22]([C:15](=[CH:14][C:12]([NH:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])=[O:13])[c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:28][cH:27]1>CC(=O)O.[Fe]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][NH:11][C:12](=[O:13])[CH:14]=[C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25]([NH2:26])[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"O=[N+:26]([O-])[c:25]1[cH:24][cH:23][c:22]([C:15](=[CH:14][C:12]([NH:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])=[O:13])[c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:28][cH:27]1>CC(=O)O.[Fe]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][NH:11][C:12](=[O:13])[CH:14]=[C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25]([NH2:26])[cH:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_5f368b277723ccf4e42e399b",
"reactionHash": "b328bde440033555dcfe64b55c9f5e97457968e980b19f646049f39681e8f1ac"
},
"children": [
{
"id": "14763",
"routeId": "sa_5d8f9f6ae89dd8851720354c",
"moleculeId": "sa_815eda5c8d34b308a5828460",
"parentId": "14762",
"isLeaf": false,
"molecule": {
"id": "sa_815eda5c8d34b308a5828460",
"inchikey": "AHQJKGMGNWPAOY-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCNC(=O)C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1"
},
"smiles": "CCCCCCCCCCNC(=O)C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1",
"reactionStepId": "sa_eb03f0cb968c4780bdcdf773",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04342781;;98342\",\"rsmi\":\"Cl[C:12](=[O:13])[CH:14]=[C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][NH2:11]>C1CCOC1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][NH:11][C:12](=[O:13])[CH:14]=[C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"Cl[C:12](=[O:13])[CH:14]=[C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][NH2:11]>C1CCOC1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][NH:11][C:12](=[O:13])[CH:14]=[C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1\"}",
"reactionStep": {
"id": "sa_eb03f0cb968c4780bdcdf773",
"reactionHash": "10fb975e297c66e5e32684f5343d95e8507f883973907989081b3f5826ee66cd"
},
"children": [
{
"id": "14764",
"routeId": "sa_5d8f9f6ae89dd8851720354c",
"moleculeId": "sa_58d47fc7b2be7f1c3fd8187a",
"parentId": "14763",
"isLeaf": true,
"molecule": {
"id": "sa_58d47fc7b2be7f1c3fd8187a",
"inchikey": "MHZGKXUYDGKKIU-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCN"
},
"smiles": "CCCCCCCCCCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14765",
"routeId": "sa_5d8f9f6ae89dd8851720354c",
"moleculeId": "sa_ee7c2a94080a2664ea487974",
"parentId": "14763",
"isLeaf": false,
"molecule": {
"id": "sa_ee7c2a94080a2664ea487974",
"inchikey": "YVUBOQWATZZYAN-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1"
},
"smiles": "O=C(Cl)C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1",
"reactionStepId": "sa_6168a2331d74c8be8d388ea0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04342781;;98341\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[CH:4]=[C:5]([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>c1ccccc1>[O:1]=[C:2]([Cl:3])[CH:4]=[C:5]([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[CH:4]=[C:5]([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>c1ccccc1>[O:1]=[C:2]([Cl:3])[CH:4]=[C:5]([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_6168a2331d74c8be8d388ea0",
"reactionHash": "3cf205f38fe7a671f30b3e7e624afe0393549ac2907d0bb7d10462c3fc481621"
},
"children": [
{
"id": "14766",
"routeId": "sa_5d8f9f6ae89dd8851720354c",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "14765",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14767",
"routeId": "sa_5d8f9f6ae89dd8851720354c",
"moleculeId": "sa_835f4af7a360607d95ea2e00",
"parentId": "14765",
"isLeaf": false,
"molecule": {
"id": "sa_835f4af7a360607d95ea2e00",
"inchikey": "LDKNEGCCRUVKMM-UHFFFAOYSA-N",
"smiles": "O=C(O)C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1"
},
"smiles": "O=C(O)C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1",
"reactionStepId": "sa_de3111b569276a8af29f3469",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04342781;;98340\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH:4]=[C:5]([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>CCO.O.[K+].O>[O:1]=[C:2]([OH:3])[CH:4]=[C:5]([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[CH:4]=[C:5]([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>CCO.O.[K+].O>[O:1]=[C:2]([OH:3])[CH:4]=[C:5]([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_de3111b569276a8af29f3469",
"reactionHash": "b1fa22ff8b40fcf0026712c4e5dacdfac1caa69fcc3e93d5ff88b1c948b19e27"
},
"children": [
{
"id": "14768",
"routeId": "sa_5d8f9f6ae89dd8851720354c",
"moleculeId": "sa_997aecb850c969eec21acc52",
"parentId": "14767",
"isLeaf": true,
"molecule": {
"id": "sa_997aecb850c969eec21acc52",
"inchikey": "XEKGHLBHNMAJKY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1"
},
"smiles": "CCOC(=O)C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}