Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12
InChiKey
DECCKKLOZSVFOG-UHFFFAOYSA-N
Route Signature
ed4764a49c15933ce1ae1e0d9ca1255038bd85f4d807c731ed05faf5be599871
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a8a5cf6503be98133271dfd6",
"signature": "ed4764a49c15933ce1ae1e0d9ca1255038bd85f4d807c731ed05faf5be599871",
"contentHash": "757c095d3798ea6de23f5dabe38efe4c66216f882e847a24d22f6a71049eddae",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_2b596f1fb954617fc94f0dce",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08755",
"moleculeId": "sa_09d4e5689778d8ff14a50b10",
"smiles": "NC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_09d4e5689778d8ff14a50b10",
"inchikey": "DECCKKLOZSVFOG-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16474",
"routeId": "sa_a8a5cf6503be98133271dfd6",
"moleculeId": "sa_09d4e5689778d8ff14a50b10",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_09d4e5689778d8ff14a50b10",
"inchikey": "DECCKKLOZSVFOG-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12"
},
"smiles": "NC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12",
"reactionStepId": "sa_369758e81b1de87c896d25e2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070010537A1;2952;422021\",\"rsmi\":\"O[C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[c:10](=[O:11])[n:12](-[c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]3[CH2:23][CH2:24][CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]43)[cH:32]1)[c:33](=[O:34])[nH:35]2.[NH3:1]>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.O=C(O)O.On1nnc2ccccc21.N>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[c:10](=[O:11])[n:12](-[c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]3[CH2:23][CH2:24][CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]43)[cH:32]1)[c:33](=[O:34])[nH:35]2\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[c:10](=[O:11])[n:12](-[c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]3[CH2:23][CH2:24][CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]43)[cH:32]1)[c:33](=[O:34])[nH:35]2.[NH3:1]>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.O=C(O)O.On1nnc2ccccc21.N>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[c:10](=[O:11])[n:12](-[c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]3[CH2:23][CH2:24][CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]43)[cH:32]1)[c:33](=[O:34])[nH:35]2\"}",
"reactionStep": {
"id": "sa_369758e81b1de87c896d25e2",
"reactionHash": "b48f7fa8b317cef50d14b12df1cc201d038ce180d79127d219133a80d285c508"
},
"children": [
{
"id": "16475",
"routeId": "sa_a8a5cf6503be98133271dfd6",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "16474",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16476",
"routeId": "sa_a8a5cf6503be98133271dfd6",
"moleculeId": "sa_2b328d52cc770ef77e94fe2e",
"parentId": "16474",
"isLeaf": false,
"molecule": {
"id": "sa_2b328d52cc770ef77e94fe2e",
"inchikey": "YGXKOJVQIUDLIN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12"
},
"smiles": "O=C(O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12",
"reactionStepId": "sa_1e66a4b29578166e535b1a8e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070010537A1;2609;421979\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[c:10](=[O:11])[n:12](-[c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]3[CH2:23][CH2:24][CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]43)[cH:32]1)[c:33](=[O:34])[nH:35]2>C1CCOC1.CO.Cl.O.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[c:10](=[O:11])[n:12](-[c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]3[CH2:23][CH2:24][CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]43)[cH:32]1)[c:33](=[O:34])[nH:35]2\"},\"mapped_reaction_smiles\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[c:10](=[O:11])[n:12](-[c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]3[CH2:23][CH2:24][CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]43)[cH:32]1)[c:33](=[O:34])[nH:35]2>C1CCOC1.CO.Cl.O.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[c:10](=[O:11])[n:12](-[c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]3[CH2:23][CH2:24][CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]43)[cH:32]1)[c:33](=[O:34])[nH:35]2\"}",
"reactionStep": {
"id": "sa_1e66a4b29578166e535b1a8e",
"reactionHash": "0e93596b9b4167b49814fa2949d6c498ca796cf20c491e07d0750f4accf37b97"
},
"children": [
{
"id": "16477",
"routeId": "sa_a8a5cf6503be98133271dfd6",
"moleculeId": "sa_50c8e344b3b2ce6723c40f9b",
"parentId": "16476",
"isLeaf": true,
"molecule": {
"id": "sa_50c8e344b3b2ce6723c40f9b",
"inchikey": "RESIQJWZBNPIFS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12"
},
"smiles": "COC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}