Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(CC(OC)C(C)(C)C)c2nc(C)nn12
InChiKey
SQRCHZPASCSCHX-UHFFFAOYSA-N
Route Signature
6a2dc4adfece2703615485b1d49a24870eae76dc5e8b99299e2caed615e32f91
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_82fa2c3aab064a29984a2cfc",
"signature": "6a2dc4adfece2703615485b1d49a24870eae76dc5e8b99299e2caed615e32f91",
"contentHash": "070e9bd6ffdfc38d414da6fceb0b5ba42b20143345a474efa50a0a21dc17d1aa",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_f676f60215aa73c1535c9834",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07839",
"moleculeId": "sa_8636d380283a47136681d4a4",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(CC(OC)C(C)(C)C)c2nc(C)nn12",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_8636d380283a47136681d4a4",
"inchikey": "SQRCHZPASCSCHX-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(CC(OC)C(C)(C)C)c2nc(C)nn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16270",
"routeId": "sa_82fa2c3aab064a29984a2cfc",
"moleculeId": "sa_8636d380283a47136681d4a4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_8636d380283a47136681d4a4",
"inchikey": "SQRCHZPASCSCHX-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(CC(OC)C(C)(C)C)c2nc(C)nn12"
},
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(CC(OC)C(C)(C)C)c2nc(C)nn12",
"reactionStepId": "sa_418c1d18eb9f2bac075bd80e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09115136B2;2340;1660130\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[c:12]([C:13]#[N:18])[cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[c:25](=[O:26])[n:27]([CH2:28][CH:29]([O:30][CH3:31])[C:32]([CH3:33])([CH3:34])[CH3:35])[c:36]2[n:37][c:38]([CH3:39])[n:40][n:41]12.[NH2:14][OH:15].O[C:16](O)=[O:17]>CCOC(C)=O.CS(C)=O.Cl.[Na+]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[c:12](-[c:13]4[n:14][o:15][c:16](=[O:17])[nH:18]4)[cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[c:25](=[O:26])[n:27]([CH2:28][CH:29]([O:30][CH3:31])[C:32]([CH3:33])([CH3:34])[CH3:35])[c:36]2[n:37][c:38]([CH3:39])[n:40][n:41]12\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[c:12]([C:13]#[N:18])[cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[c:25](=[O:26])[n:27]([CH2:28][CH:29]([O:30][CH3:31])[C:32]([CH3:33])([CH3:34])[CH3:35])[c:36]2[n:37][c:38]([CH3:39])[n:40][n:41]12.[NH2:14][OH:15].O[C:16](O)=[O:17]>CCOC(C)=O.CS(C)=O.Cl.[Na+]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[c:12](-[c:13]4[n:14][o:15][c:16](=[O:17])[nH:18]4)[cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[c:25](=[O:26])[n:27]([CH2:28][CH:29]([O:30][CH3:31])[C:32]([CH3:33])([CH3:34])[CH3:35])[c:36]2[n:37][c:38]([CH3:39])[n:40][n:41]12\"}",
"reactionStep": {
"id": "sa_418c1d18eb9f2bac075bd80e",
"reactionHash": "6fe963ba44bf95f8ae330216dce79b724583731b2397ece677b49b189b31dd08"
},
"children": [
{
"id": "16271",
"routeId": "sa_82fa2c3aab064a29984a2cfc",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "16270",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16272",
"routeId": "sa_82fa2c3aab064a29984a2cfc",
"moleculeId": "sa_b59ef3f3c60d90848dc44b6b",
"parentId": "16270",
"isLeaf": true,
"molecule": {
"id": "sa_b59ef3f3c60d90848dc44b6b",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-N",
"smiles": "O=C(O)O"
},
"smiles": "O=C(O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16273",
"routeId": "sa_82fa2c3aab064a29984a2cfc",
"moleculeId": "sa_65172290ada960d5892d3b56",
"parentId": "16270",
"isLeaf": false,
"molecule": {
"id": "sa_65172290ada960d5892d3b56",
"inchikey": "WIEASBQEENFECC-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(OC)C(C)(C)C)c2nc(C)nn12"
},
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(OC)C(C)(C)C)c2nc(C)nn12",
"reactionStepId": "sa_cb0f16caa133234b62c844a9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09115136B2;1062;1659659\",\"rsmi\":\"I[CH3:27].[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]#[N:18])[cH:19][cH:20]2)[c:21](=[O:22])[n:23]([CH2:24][CH:25]([OH:26])[C:28]([CH3:29])([CH3:30])[CH3:31])[c:32]2[n:33][c:34]([CH3:35])[n:36][n:37]12>CCOC(C)=O.CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]#[N:18])[cH:19][cH:20]2)[c:21](=[O:22])[n:23]([CH2:24][CH:25]([O:26][CH3:27])[C:28]([CH3:29])([CH3:30])[CH3:31])[c:32]2[n:33][c:34]([CH3:35])[n:36][n:37]12\"},\"mapped_reaction_smiles\":\"I[CH3:27].[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]#[N:18])[cH:19][cH:20]2)[c:21](=[O:22])[n:23]([CH2:24][CH:25]([OH:26])[C:28]([CH3:29])([CH3:30])[CH3:31])[c:32]2[n:33][c:34]([CH3:35])[n:36][n:37]12>CCOC(C)=O.CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]#[N:18])[cH:19][cH:20]2)[c:21](=[O:22])[n:23]([CH2:24][CH:25]([O:26][CH3:27])[C:28]([CH3:29])([CH3:30])[CH3:31])[c:32]2[n:33][c:34]([CH3:35])[n:36][n:37]12\"}",
"reactionStep": {
"id": "sa_cb0f16caa133234b62c844a9",
"reactionHash": "021edaf10ee66f0267ebb3b54141fb756a3a20713a972610420bdba05d0c4ff5"
},
"children": [
{
"id": "16274",
"routeId": "sa_82fa2c3aab064a29984a2cfc",
"moleculeId": "sa_bf7682b1fded457d9cce95a2",
"parentId": "16273",
"isLeaf": false,
"molecule": {
"id": "sa_bf7682b1fded457d9cce95a2",
"inchikey": "DLEDUUQTHNUMFW-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(O)C(C)(C)C)c2nc(C)nn12"
},
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(O)C(C)(C)C)c2nc(C)nn12",
"reactionStepId": "sa_d15026a78747ca59de36d9dc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09115136B2;1060;1659658\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]#[N:18])[cH:19][cH:20]2)[c:21](=[O:22])[n:23]([CH2:24][C:25](=[O:26])[C:27]([CH3:28])([CH3:29])[CH3:30])[c:31]2[n:32][c:33]([CH3:34])[n:35][n:36]12>CO.B.[Na+]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]#[N:18])[cH:19][cH:20]2)[c:21](=[O:22])[n:23]([CH2:24][CH:25]([OH:26])[C:27]([CH3:28])([CH3:29])[CH3:30])[c:31]2[n:32][c:33]([CH3:34])[n:35][n:36]12\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]#[N:18])[cH:19][cH:20]2)[c:21](=[O:22])[n:23]([CH2:24][C:25](=[O:26])[C:27]([CH3:28])([CH3:29])[CH3:30])[c:31]2[n:32][c:33]([CH3:34])[n:35][n:36]12>CO.B.[Na+]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]#[N:18])[cH:19][cH:20]2)[c:21](=[O:22])[n:23]([CH2:24][CH:25]([OH:26])[C:27]([CH3:28])([CH3:29])[CH3:30])[c:31]2[n:32][c:33]([CH3:34])[n:35][n:36]12\"}",
"reactionStep": {
"id": "sa_d15026a78747ca59de36d9dc",
"reactionHash": "b7aa1619a3dba5e89840f3f222de3e65e535f4d85cc98988c048b78074d776e2"
},
"children": [
{
"id": "16275",
"routeId": "sa_82fa2c3aab064a29984a2cfc",
"moleculeId": "sa_efad30f72581d53e854f843f",
"parentId": "16274",
"isLeaf": true,
"molecule": {
"id": "sa_efad30f72581d53e854f843f",
"inchikey": "PIQPJOWDXCEKNP-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(=O)C(C)(C)C)c2nc(C)nn12"
},
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(=O)C(C)(C)C)c2nc(C)nn12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16276",
"routeId": "sa_82fa2c3aab064a29984a2cfc",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "16273",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}