Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1N(Cc2ccc(Br)cc2)CCC12CCN(CCC(Oc1ccccc1)c1ccccc1)CC2
InChiKey
LHRLSAJAHRIZOI-UHFFFAOYSA-N
Route Content Hash
cc4588f8c0baac975980c6c569c0c8ea4fe41507e52e1f61f1d44fe2d6c03afb
Route Signature
19b8147dee455a3f5b627bf79f26ef6700bb1e6781f0fdd78c850d4e3962d079
Synthesis route with 3 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzw500vv19ddpj9q890b",
"signature": "19b8147dee455a3f5b627bf79f26ef6700bb1e6781f0fdd78c850d4e3962d079",
"contentHash": "cc4588f8c0baac975980c6c569c0c8ea4fe41507e52e1f61f1d44fe2d6c03afb",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cud00kfa8ddctnd99th",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09290",
"moleculeId": "kci7hsnmhsi6za45d3080g7k",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kci7hsnmhsi6za45d3080g7k",
"inchikey": "LHRLSAJAHRIZOI-UHFFFAOYSA-N",
"smiles": "O=C1N(Cc2ccc(Br)cc2)CCC12CCN(CCC(Oc1ccccc1)c1ccccc1)CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzw600vw19dd07o0eve4",
"routeId": "cmisbzzw500vv19ddpj9q890b",
"moleculeId": "kci7hsnmhsi6za45d3080g7k",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050075326A1;1777;241082\",\"rsmi\":\"O[c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1.[O:1]=[C:2]1[N:3]([CH2:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[CH2:12][CH2:13][C:14]12[CH2:15][CH2:16][N:17]([CH2:18][CH2:19][CH:20]([OH:21])[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1)[CH2:34][CH2:35]2>C1CCOC1.CCOC(=O)/N=N/C(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[O:1]=[C:2]1[N:3]([CH2:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[CH2:12][CH2:13][C:14]12[CH2:15][CH2:16][N:17]([CH2:18][CH2:19][CH:20]([O:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1)[CH2:34][CH2:35]2\"}",
"molecule": {
"id": "kci7hsnmhsi6za45d3080g7k",
"inchikey": "LHRLSAJAHRIZOI-UHFFFAOYSA-N",
"smiles": "O=C1N(Cc2ccc(Br)cc2)CCC12CCN(CCC(Oc1ccccc1)c1ccccc1)CC2"
},
"children": [
{
"id": "cmisbzzw600vx19dd0gise184",
"routeId": "cmisbzzw500vv19ddpj9q890b",
"moleculeId": "lokbg49nhlip9qkkb6429zok",
"parentId": "cmisbzzw600vw19dd07o0eve4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050075326A1;1770;241081\",\"rsmi\":\"[O:1]=[C:2]1[N:3]([CH2:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[CH2:12][CH2:13][C:14]12[CH2:15][CH2:16][N:17]([CH2:18][CH2:19][C:20](=[O:21])[c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[CH2:28][CH2:29]2>C1CCOC1.CO.B.[Na+]>[O:1]=[C:2]1[N:3]([CH2:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[CH2:12][CH2:13][C:14]12[CH2:15][CH2:16][N:17]([CH2:18][CH2:19][CH:20]([OH:21])[c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[CH2:28][CH2:29]2\"}",
"molecule": {
"id": "lokbg49nhlip9qkkb6429zok",
"inchikey": "ORZYNUIZMYPENV-UHFFFAOYSA-N",
"smiles": "O=C1N(Cc2ccc(Br)cc2)CCC12CCN(CCC(O)c1ccccc1)CC2"
},
"children": [
{
"id": "cmisbzzw600vz19ddm959em4v",
"routeId": "cmisbzzw500vv19ddpj9q890b",
"moleculeId": "f9dus2oxef3oe87vel2jlpuk",
"parentId": "cmisbzzw600vx19dd0gise184",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050075326A1;1759;241078\",\"rsmi\":\"Cl[CH2:4][CH2:3][C:2](=[O:1])[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1.[NH:5]1[CH2:6][CH2:7][C:8]2([CH2:9][CH2:10]1)[CH2:11][CH2:12][N:13]([CH2:14][c:15]1[cH:16][cH:17][c:18]([Br:19])[cH:20][cH:21]1)[C:22]2=[O:23]>CCN(C(C)C)C(C)C.CN(C)C=O.Cl.O=C(O)O.[Na+]>[O:1]=[C:2]([CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][C:8]2([CH2:9][CH2:10]1)[CH2:11][CH2:12][N:13]([CH2:14][c:15]1[cH:16][cH:17][c:18]([Br:19])[cH:20][cH:21]1)[C:22]2=[O:23])[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1\"}",
"molecule": {
"id": "f9dus2oxef3oe87vel2jlpuk",
"inchikey": "KRJPHBPZBOLUNE-UHFFFAOYSA-N",
"smiles": "O=C(CCN1CCC2(CC1)CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1"
},
"children": [
{
"id": "cmisbzzw600w019dd12l3f0w5",
"routeId": "cmisbzzw500vv19ddpj9q890b",
"moleculeId": "jcxw13uags3h91jc2a9q6kb9",
"parentId": "cmisbzzw600vz19ddm959em4v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jcxw13uags3h91jc2a9q6kb9",
"inchikey": "KTJRGPZVSKWRTJ-UHFFFAOYSA-N",
"smiles": "O=C(CCCl)c1ccccc1"
},
"children": []
},
{
"id": "cmisbzzw600w119ddu4te25p0",
"routeId": "cmisbzzw500vv19ddpj9q890b",
"moleculeId": "bur1tiwul17vue5ya95cjlkq",
"parentId": "cmisbzzw600vz19ddm959em4v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bur1tiwul17vue5ya95cjlkq",
"inchikey": "ZXMVJNGJOKDBPM-UHFFFAOYSA-N",
"smiles": "O=C1N(Cc2ccc(Br)cc2)CCC12CCNCC2"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzw600vy19dd0ks69mfn",
"routeId": "cmisbzzw500vv19ddpj9q890b",
"moleculeId": "v44tgtx4fve6vs2ebaf919h4",
"parentId": "cmisbzzw600vw19dd07o0eve4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v44tgtx4fve6vs2ebaf919h4",
"inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1"
},
"children": []
}
]
}
}