Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21
InChiKey
AKYVWUZQBHIZJQ-UHFFFAOYSA-N
Route Signature
ab3c5ea4fe99bfcf7a42cbdb8a5965e65e75f2d16785cf3f11b5f4ed1ce12d22
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7527d5998d1ff1e23ce36f9d",
"signature": "ab3c5ea4fe99bfcf7a42cbdb8a5965e65e75f2d16785cf3f11b5f4ed1ce12d22",
"contentHash": "0ea043bc6045ad141d59ebd4976ef26ee9322e615023c244fb5831b4eba70b2c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_624f4d57fa87f43fe6ec5fe2",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04342",
"moleculeId": "sa_a3c9784d84c228e7839f14f6",
"smiles": "Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a3c9784d84c228e7839f14f6",
"inchikey": "AKYVWUZQBHIZJQ-UHFFFAOYSA-N",
"smiles": "Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7262",
"routeId": "sa_7527d5998d1ff1e23ce36f9d",
"moleculeId": "sa_a3c9784d84c228e7839f14f6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a3c9784d84c228e7839f14f6",
"inchikey": "AKYVWUZQBHIZJQ-UHFFFAOYSA-N",
"smiles": "Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21"
},
"smiles": "Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21",
"reactionStepId": "sa_e235574cf8b7be8b3c0ecd85",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140294805A1;0631;1590334\",\"rsmi\":\"I[CH3:1].[nH:2]1[n:3][cH:4][c:5]2[cH:6][c:7]([C:8](=[O:9])[NH:10][CH2:11][c:12]3[cH:13][cH:14][c:15]([S:16](=[O:17])(=[O:18])[c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[cH:25][cH:26]3)[cH:27][n:28][c:29]12>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][n:2]1[n:3][cH:4][c:5]2[cH:6][c:7]([C:8](=[O:9])[NH:10][CH2:11][c:12]3[cH:13][cH:14][c:15]([S:16](=[O:17])(=[O:18])[c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[cH:25][cH:26]3)[cH:27][n:28][c:29]12\"},\"mapped_reaction_smiles\":\"I[CH3:1].[nH:2]1[n:3][cH:4][c:5]2[cH:6][c:7]([C:8](=[O:9])[NH:10][CH2:11][c:12]3[cH:13][cH:14][c:15]([S:16](=[O:17])(=[O:18])[c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[cH:25][cH:26]3)[cH:27][n:28][c:29]12>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][n:2]1[n:3][cH:4][c:5]2[cH:6][c:7]([C:8](=[O:9])[NH:10][CH2:11][c:12]3[cH:13][cH:14][c:15]([S:16](=[O:17])(=[O:18])[c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[cH:25][cH:26]3)[cH:27][n:28][c:29]12\"}",
"reactionStep": {
"id": "sa_e235574cf8b7be8b3c0ecd85",
"reactionHash": "2bc5d7740f616eae4d8d0e87ebef0800d441fc75e6ef606826b7cf201249b14b"
},
"children": [
{
"id": "7263",
"routeId": "sa_7527d5998d1ff1e23ce36f9d",
"moleculeId": "sa_bf68484ab79bdc5ee9538a17",
"parentId": "7262",
"isLeaf": false,
"molecule": {
"id": "sa_bf68484ab79bdc5ee9538a17",
"inchikey": "GSOKXULJBKNHLF-UHFFFAOYSA-N",
"smiles": "O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cnc2[nH]ncc2c1"
},
"smiles": "O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cnc2[nH]ncc2c1",
"reactionStepId": "sa_b87d740f349b234526050f72",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140294805A1;0679;1590345\",\"rsmi\":\"O[C:2](=[O:1])[c:20]1[cH:21][n:22][c:23]2[nH:24][n:25][cH:26][c:27]2[cH:28]1.[NH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1)[c:20]1[cH:21][n:22][c:23]2[nH:24][n:25][cH:26][c:27]2[cH:28]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[c:20]1[cH:21][n:22][c:23]2[nH:24][n:25][cH:26][c:27]2[cH:28]1.[NH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1)[c:20]1[cH:21][n:22][c:23]2[nH:24][n:25][cH:26][c:27]2[cH:28]1\"}",
"reactionStep": {
"id": "sa_b87d740f349b234526050f72",
"reactionHash": "40e148390886a26d0fd8d3b7ad09ff0dafcdd52e4628fcdc52bebd3fe0ffc415"
},
"children": [
{
"id": "7264",
"routeId": "sa_7527d5998d1ff1e23ce36f9d",
"moleculeId": "sa_57fc82c7f2b378e6f132d1b1",
"parentId": "7263",
"isLeaf": true,
"molecule": {
"id": "sa_57fc82c7f2b378e6f132d1b1",
"inchikey": "DRCBQOFOFJGWGA-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cnc2[nH]ncc2c1"
},
"smiles": "O=C(O)c1cnc2[nH]ncc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7265",
"routeId": "sa_7527d5998d1ff1e23ce36f9d",
"moleculeId": "sa_06d22bd806e06bd33179b79f",
"parentId": "7263",
"isLeaf": false,
"molecule": {
"id": "sa_06d22bd806e06bd33179b79f",
"inchikey": "MTVXOTIZNSJKIY-UHFFFAOYSA-N",
"smiles": "NCc1ccc(S(=O)(=O)c2ccccc2)cc1"
},
"smiles": "NCc1ccc(S(=O)(=O)c2ccccc2)cc1",
"reactionStepId": "sa_69f024da24df4797cf42c096",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140294805A1;0596;1590329\",\"rsmi\":\"[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1>CO.N.[Ni]>[NH2:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1>CO.N.[Ni]>[NH2:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_69f024da24df4797cf42c096",
"reactionHash": "ff8a9c6f11e6ef0cf46e13e54c1a413e381e6ac3f29848c8cbf22c9f8ab1b8d6"
},
"children": [
{
"id": "7266",
"routeId": "sa_7527d5998d1ff1e23ce36f9d",
"moleculeId": "sa_0ec40cfc6c6f756327394380",
"parentId": "7265",
"isLeaf": true,
"molecule": {
"id": "sa_0ec40cfc6c6f756327394380",
"inchikey": "LJGXGJNDLQYPQK-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(S(=O)(=O)c2ccccc2)cc1"
},
"smiles": "N#Cc1ccc(S(=O)(=O)c2ccccc2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7267",
"routeId": "sa_7527d5998d1ff1e23ce36f9d",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "7262",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}