Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CC[C@@H](NC(=O)c2cnc(NNC(=S)NC3c4ccccc4CCc4ccncc43)c(Cl)c2)C1=O
InChiKey
MTLJUBVXQCLIBV-ZMFCMNQTSA-N
Route Signature
21700fda019e4894cfb6d7a0da5483457a6e6b02ca39e9d93666396dd74bacdd
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bf66587f8e1020d46203318e",
"signature": "21700fda019e4894cfb6d7a0da5483457a6e6b02ca39e9d93666396dd74bacdd",
"contentHash": "f85b9cfdd526c0cf3e8e59458324e0066a4a25ea298b1ef06aae230142b98c8a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_46644367393c9edf19e66eb9",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07061",
"moleculeId": "sa_ae442823bc491e398f70e3b8",
"smiles": "CN1CC[C@@H](NC(=O)c2cnc(NNC(=S)NC3c4ccccc4CCc4ccncc43)c(Cl)c2)C1=O",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ae442823bc491e398f70e3b8",
"inchikey": "MTLJUBVXQCLIBV-ZMFCMNQTSA-N",
"smiles": "CN1CC[C@@H](NC(=O)c2cnc(NNC(=S)NC3c4ccccc4CCc4ccncc43)c(Cl)c2)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16103",
"routeId": "sa_bf66587f8e1020d46203318e",
"moleculeId": "sa_ae442823bc491e398f70e3b8",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ae442823bc491e398f70e3b8",
"inchikey": "MTLJUBVXQCLIBV-ZMFCMNQTSA-N",
"smiles": "CN1CC[C@@H](NC(=O)c2cnc(NNC(=S)NC3c4ccccc4CCc4ccncc43)c(Cl)c2)C1=O"
},
"smiles": "CN1CC[C@@H](NC(=O)c2cnc(NNC(=S)NC3c4ccccc4CCc4ccncc43)c(Cl)c2)C1=O",
"reactionStepId": "sa_8ba5d6e96c10dbfce564cd9d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050245503A1;0352;297277\",\"rsmi\":\"O[C:7](=[O:8])[c:9]1[cH:10][c:11]([Cl:12])[c:13]([NH:14][NH:15][C:16](=[S:17])[NH:18][CH:19]2[c:20]3[c:21]([cH:22][cH:23][cH:24][cH:25]3)[CH2:26][CH2:27][c:28]3[c:29]2[cH:30][n:31][cH:32][cH:33]3)[n:34][cH:35]1.[CH3:1][N:2]1[CH2:3][CH2:4][C@@H:5]([NH2:6])[C:36]1=[O:37]>CC(=O)N(C)C.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.Cl.F[PH](F)(F)(F)(F)F>[CH3:1][N:2]1[CH2:3][CH2:4][C@@H:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([Cl:12])[c:13]([NH:14][NH:15][C:16](=[S:17])[NH:18][CH:19]3[c:20]4[c:21]([cH:22][cH:23][cH:24][cH:25]4)[CH2:26][CH2:27][c:28]4[c:29]3[cH:30][n:31][cH:32][cH:33]4)[n:34][cH:35]2)[C:36]1=[O:37]\"},\"mapped_reaction_smiles\":\"O[C:7](=[O:8])[c:9]1[cH:10][c:11]([Cl:12])[c:13]([NH:14][NH:15][C:16](=[S:17])[NH:18][CH:19]2[c:20]3[c:21]([cH:22][cH:23][cH:24][cH:25]3)[CH2:26][CH2:27][c:28]3[c:29]2[cH:30][n:31][cH:32][cH:33]3)[n:34][cH:35]1.[CH3:1][N:2]1[CH2:3][CH2:4][C@@H:5]([NH2:6])[C:36]1=[O:37]>CC(=O)N(C)C.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.Cl.F[PH](F)(F)(F)(F)F>[CH3:1][N:2]1[CH2:3][CH2:4][C@@H:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([Cl:12])[c:13]([NH:14][NH:15][C:16](=[S:17])[NH:18][CH:19]3[c:20]4[c:21]([cH:22][cH:23][cH:24][cH:25]4)[CH2:26][CH2:27][c:28]4[c:29]3[cH:30][n:31][cH:32][cH:33]4)[n:34][cH:35]2)[C:36]1=[O:37]\"}",
"reactionStep": {
"id": "sa_8ba5d6e96c10dbfce564cd9d",
"reactionHash": "4269e47582b96b3bc825a02f3fdff4631cc9f51d5bc830d0cd666ec4a27f65a6"
},
"children": [
{
"id": "16104",
"routeId": "sa_bf66587f8e1020d46203318e",
"moleculeId": "sa_76f6db8f9566fe91ddc31791",
"parentId": "16103",
"isLeaf": false,
"molecule": {
"id": "sa_76f6db8f9566fe91ddc31791",
"inchikey": "BTSKWYXORCBWBH-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccncc32)c(Cl)c1"
},
"smiles": "O=C(O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccncc32)c(Cl)c1",
"reactionStepId": "sa_43f8825050e3ae1fe8765ed0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050245503A1;0350;297276\",\"rsmi\":\"[C:11](=[S:12])=[N:13][CH:14]1[c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22][c:23]2[c:24]1[cH:25][n:26][cH:27][cH:28]2.[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([Cl:7])[c:8]([NH:9][NH2:10])[n:29][cH:30]1>CC(=O)N(C)C>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([Cl:7])[c:8]([NH:9][NH:10][C:11](=[S:12])[NH:13][CH:14]2[c:15]3[c:16]([cH:17][cH:18][cH:19][cH:20]3)[CH2:21][CH2:22][c:23]3[c:24]2[cH:25][n:26][cH:27][cH:28]3)[n:29][cH:30]1\"},\"mapped_reaction_smiles\":\"[C:11](=[S:12])=[N:13][CH:14]1[c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22][c:23]2[c:24]1[cH:25][n:26][cH:27][cH:28]2.[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([Cl:7])[c:8]([NH:9][NH2:10])[n:29][cH:30]1>CC(=O)N(C)C>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([Cl:7])[c:8]([NH:9][NH:10][C:11](=[S:12])[NH:13][CH:14]2[c:15]3[c:16]([cH:17][cH:18][cH:19][cH:20]3)[CH2:21][CH2:22][c:23]3[c:24]2[cH:25][n:26][cH:27][cH:28]3)[n:29][cH:30]1\"}",
"reactionStep": {
"id": "sa_43f8825050e3ae1fe8765ed0",
"reactionHash": "4e7dbe02e601d2145cf668d3143649672409d586313cde6c249d543be7833aa3"
},
"children": [
{
"id": "16105",
"routeId": "sa_bf66587f8e1020d46203318e",
"moleculeId": "sa_144e72ce891868754d1366e9",
"parentId": "16104",
"isLeaf": true,
"molecule": {
"id": "sa_144e72ce891868754d1366e9",
"inchikey": "HCNVCNFIJRKLKF-UHFFFAOYSA-N",
"smiles": "NNc1ncc(C(=O)O)cc1Cl"
},
"smiles": "NNc1ncc(C(=O)O)cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16106",
"routeId": "sa_bf66587f8e1020d46203318e",
"moleculeId": "sa_5b59badad881c014e3ba4936",
"parentId": "16104",
"isLeaf": false,
"molecule": {
"id": "sa_5b59badad881c014e3ba4936",
"inchikey": "YATNZSMKLLJFEW-UHFFFAOYSA-N",
"smiles": "S=C=NC1c2ccccc2CCc2ccncc21"
},
"smiles": "S=C=NC1c2ccccc2CCc2ccncc21",
"reactionStepId": "sa_bdf1e403509ce1509bf4a61f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050245503A1;0348;297275\",\"rsmi\":\"S=[C:2]=[S:1].[NH2:3][CH:4]1[c:5]2[c:6]([cH:7][cH:8][cH:9][cH:10]2)[CH2:11][CH2:12][c:13]2[c:14]1[cH:15][n:16][cH:17][cH:18]2>C1CCOC1.ClCCCl>[S:1]=[C:2]=[N:3][CH:4]1[c:5]2[c:6]([cH:7][cH:8][cH:9][cH:10]2)[CH2:11][CH2:12][c:13]2[c:14]1[cH:15][n:16][cH:17][cH:18]2\"},\"mapped_reaction_smiles\":\"S=[C:2]=[S:1].[NH2:3][CH:4]1[c:5]2[c:6]([cH:7][cH:8][cH:9][cH:10]2)[CH2:11][CH2:12][c:13]2[c:14]1[cH:15][n:16][cH:17][cH:18]2>C1CCOC1.ClCCCl>[S:1]=[C:2]=[N:3][CH:4]1[c:5]2[c:6]([cH:7][cH:8][cH:9][cH:10]2)[CH2:11][CH2:12][c:13]2[c:14]1[cH:15][n:16][cH:17][cH:18]2\"}",
"reactionStep": {
"id": "sa_bdf1e403509ce1509bf4a61f",
"reactionHash": "6346831169bab0c3e71be73a338a88d594fa46ee25826fda2988ab4c1f932f41"
},
"children": [
{
"id": "16107",
"routeId": "sa_bf66587f8e1020d46203318e",
"moleculeId": "sa_0b29d0607adab6b0425fd143",
"parentId": "16106",
"isLeaf": true,
"molecule": {
"id": "sa_0b29d0607adab6b0425fd143",
"inchikey": "ABNOMBAMDHURGP-UHFFFAOYSA-N",
"smiles": "NC1c2ccccc2CCc2ccncc21"
},
"smiles": "NC1c2ccccc2CCc2ccncc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16108",
"routeId": "sa_bf66587f8e1020d46203318e",
"moleculeId": "sa_c2cc747453865590fa1e9fc3",
"parentId": "16106",
"isLeaf": true,
"molecule": {
"id": "sa_c2cc747453865590fa1e9fc3",
"inchikey": "QGJOPFRUJISHPQ-UHFFFAOYSA-N",
"smiles": "S=C=S"
},
"smiles": "S=C=S",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "16109",
"routeId": "sa_bf66587f8e1020d46203318e",
"moleculeId": "sa_9cb55c036b89fb71b4a1c1a9",
"parentId": "16103",
"isLeaf": true,
"molecule": {
"id": "sa_9cb55c036b89fb71b4a1c1a9",
"inchikey": "VZDMTWJWRRUJED-SCSAIBSYSA-N",
"smiles": "CN1CC[C@@H](N)C1=O"
},
"smiles": "CN1CC[C@@H](N)C1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}