Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCCC1CC1C(=O)NCCCCNC(=N)N
InChiKey
RSELNYOMPNDGRM-UHFFFAOYSA-N
Route Signature
b17d07720a9162cec8fa99483baed22cc4fc94a48062e6b80e5144f8b00f10ed
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_af019fb1e372bb8048edf51c",
"signature": "b17d07720a9162cec8fa99483baed22cc4fc94a48062e6b80e5144f8b00f10ed",
"contentHash": "dde6f657c8feab77c2d9b8f1e952f711dc02b0f1aac538b436000b6b37f98f87",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_21c3fb4cae55263d205b8cab",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-06430",
"moleculeId": "sa_d0d4f4299d63c31077900bbe",
"smiles": "CCCCCCCCC1CC1C(=O)NCCCCNC(=N)N",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_d0d4f4299d63c31077900bbe",
"inchikey": "RSELNYOMPNDGRM-UHFFFAOYSA-N",
"smiles": "CCCCCCCCC1CC1C(=O)NCCCCNC(=N)N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2946",
"routeId": "sa_af019fb1e372bb8048edf51c",
"moleculeId": "sa_d0d4f4299d63c31077900bbe",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d0d4f4299d63c31077900bbe",
"inchikey": "RSELNYOMPNDGRM-UHFFFAOYSA-N",
"smiles": "CCCCCCCCC1CC1C(=O)NCCCCNC(=N)N"
},
"smiles": "CCCCCCCCC1CC1C(=O)NCCCCNC(=N)N",
"reactionStepId": "sa_dcc081fd2bde50e8aa8c951c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04762949;;178343\",\"rsmi\":\"Cl[C:12]([CH:11]1[CH:9]([CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:10]1)=[O:13].[NH2:14][CH2:15][CH2:16][CH2:17][CH2:18][NH:19][C:20](=[NH:21])[NH2:22]>c1ccncc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]1[CH2:10][CH:11]1[C:12](=[O:13])[NH:14][CH2:15][CH2:16][CH2:17][CH2:18][NH:19][C:20](=[NH:21])[NH2:22]\"},\"mapped_reaction_smiles\":\"Cl[C:12]([CH:11]1[CH:9]([CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:10]1)=[O:13].[NH2:14][CH2:15][CH2:16][CH2:17][CH2:18][NH:19][C:20](=[NH:21])[NH2:22]>c1ccncc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]1[CH2:10][CH:11]1[C:12](=[O:13])[NH:14][CH2:15][CH2:16][CH2:17][CH2:18][NH:19][C:20](=[NH:21])[NH2:22]\"}",
"reactionStep": {
"id": "sa_dcc081fd2bde50e8aa8c951c",
"reactionHash": "afc8fe438cc4de8b5c1ce3e182f7cb9d54d93cf8e5fb63b19d9a00a158dd44b0"
},
"children": [
{
"id": "2947",
"routeId": "sa_af019fb1e372bb8048edf51c",
"moleculeId": "sa_1d236bd6e9de35d183c03bd7",
"parentId": "2946",
"isLeaf": false,
"molecule": {
"id": "sa_1d236bd6e9de35d183c03bd7",
"inchikey": "QYPPJABKJHAVHS-UHFFFAOYSA-N",
"smiles": "NCCCCN=C(N)N"
},
"smiles": "N=C(N)NCCCCN",
"reactionStepId": "sa_1d0d53eb29f278da8d6d517f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04762949;;178342\",\"rsmi\":\"CS[C:2](=[NH:1])[NH2:3].[NH2:4][CH2:5][CH2:6][CH2:7][CH2:8][NH2:9]>O.O=S(=O)(O)O>[NH:1]=[C:2]([NH2:3])[NH:4][CH2:5][CH2:6][CH2:7][CH2:8][NH2:9]\"},\"mapped_reaction_smiles\":\"CS[C:2](=[NH:1])[NH2:3].[NH2:4][CH2:5][CH2:6][CH2:7][CH2:8][NH2:9]>O.O=S(=O)(O)O>[NH:1]=[C:2]([NH2:3])[NH:4][CH2:5][CH2:6][CH2:7][CH2:8][NH2:9]\"}",
"reactionStep": {
"id": "sa_1d0d53eb29f278da8d6d517f",
"reactionHash": "138d6a65b8879f889895f2689f06f7c8f16b04012f252f7fd8cb9dacc491a852"
},
"children": [
{
"id": "2948",
"routeId": "sa_af019fb1e372bb8048edf51c",
"moleculeId": "sa_72b0a62521e70e9e295bc11f",
"parentId": "2947",
"isLeaf": true,
"molecule": {
"id": "sa_72b0a62521e70e9e295bc11f",
"inchikey": "KIDHWZJUCRJVML-UHFFFAOYSA-N",
"smiles": "NCCCCN"
},
"smiles": "NCCCCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2949",
"routeId": "sa_af019fb1e372bb8048edf51c",
"moleculeId": "sa_e7060314ea4f2c435defed6a",
"parentId": "2947",
"isLeaf": true,
"molecule": {
"id": "sa_e7060314ea4f2c435defed6a",
"inchikey": "SDDKIZNHOCEXTF-UHFFFAOYSA-N",
"smiles": "CSC(=N)N"
},
"smiles": "CSC(=N)N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2950",
"routeId": "sa_af019fb1e372bb8048edf51c",
"moleculeId": "sa_d07abea35fff9eb27ccd5e42",
"parentId": "2946",
"isLeaf": false,
"molecule": {
"id": "sa_d07abea35fff9eb27ccd5e42",
"inchikey": "WQXIVNPZOOUNQD-UHFFFAOYSA-N",
"smiles": "CCCCCCCCC1CC1C(=O)Cl"
},
"smiles": "CCCCCCCCC1CC1C(=O)Cl",
"reactionStepId": "sa_77a9e3ec084aeab42e7598ed",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04762949;;178341\",\"rsmi\":\"O=S(Cl)[Cl:14].O[C:12]([CH:11]1[CH:9]([CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:10]1)=[O:13]>C=CCCCCCCCC.CCOC(=O)C=[N+]=[N-].O=S(=O)(O)O.[Cu+2]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]1[CH2:10][CH:11]1[C:12](=[O:13])[Cl:14]\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:14].O[C:12]([CH:11]1[CH:9]([CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:10]1)=[O:13]>C=CCCCCCCCC.CCOC(=O)C=[N+]=[N-].O=S(=O)(O)O.[Cu+2]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]1[CH2:10][CH:11]1[C:12](=[O:13])[Cl:14]\"}",
"reactionStep": {
"id": "sa_77a9e3ec084aeab42e7598ed",
"reactionHash": "9d3b3381d782104432f556eaabe1bcf12f6c1dd354d57e472387775e5987203e"
},
"children": [
{
"id": "2951",
"routeId": "sa_af019fb1e372bb8048edf51c",
"moleculeId": "sa_c93a1d117643dc00f95c7789",
"parentId": "2950",
"isLeaf": true,
"molecule": {
"id": "sa_c93a1d117643dc00f95c7789",
"inchikey": "FLZRNGWKTVAXBN-UHFFFAOYSA-N",
"smiles": "CCCCCCCCC1CC1C(=O)O"
},
"smiles": "CCCCCCCCC1CC1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2952",
"routeId": "sa_af019fb1e372bb8048edf51c",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "2950",
"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": []
}
]
}
]
}
}