Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(O)Cn1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O
InChiKey
NWDTZBVTAFXJAE-IBGZPJMESA-N
Route Signature
4b5292667e7cf4579a205acc81e6a71775899ceb87bdd3e0d4d0074ce754c897
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e85b7ca6f42496258a06fe71",
"signature": "4b5292667e7cf4579a205acc81e6a71775899ceb87bdd3e0d4d0074ce754c897",
"contentHash": "092fdc1b13d88367a4692459cbbd13f6a9103b4a664f50070575889d39f681ca",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_595025150756eb301464e355",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00053",
"moleculeId": "sa_abec4353a1e3d227d17ad3af",
"smiles": "CC(C)(O)Cn1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_abec4353a1e3d227d17ad3af",
"inchikey": "NWDTZBVTAFXJAE-IBGZPJMESA-N",
"smiles": "CC(C)(O)Cn1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12225",
"routeId": "sa_e85b7ca6f42496258a06fe71",
"moleculeId": "sa_abec4353a1e3d227d17ad3af",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_abec4353a1e3d227d17ad3af",
"inchikey": "NWDTZBVTAFXJAE-IBGZPJMESA-N",
"smiles": "CC(C)(O)Cn1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O"
},
"smiles": "CC(C)(O)Cn1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O",
"reactionStepId": "sa_ba971707ded351ac2efa3499",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08802864B2;0390;1497776\",\"rsmi\":\"Cl[CH2:5][C:2]([CH3:1])([CH3:3])[OH:4].[nH:6]1[n:7][c:8]([CH2:9][C@@H:10]2[CH2:11][CH2:12][N:13]([C:14](=[O:15])[CH:16]3[CH2:17][CH2:18]3)[CH2:19]2)[n:20](-[c:21]2[cH:22][cH:23][c:24](-[c:25]3[cH:26][c:27]4[c:28]([cH:29][cH:30]3)[o:31][cH:32][cH:33]4)[cH:34][cH:35]2)[c:36]1=[O:37]>CN(C)C=O.ClCCl.O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([OH:4])[CH2:5][n:6]1[n:7][c:8]([CH2:9][C@@H:10]2[CH2:11][CH2:12][N:13]([C:14](=[O:15])[CH:16]3[CH2:17][CH2:18]3)[CH2:19]2)[n:20](-[c:21]2[cH:22][cH:23][c:24](-[c:25]3[cH:26][c:27]4[c:28]([cH:29][cH:30]3)[o:31][cH:32][cH:33]4)[cH:34][cH:35]2)[c:36]1=[O:37]\"},\"mapped_reaction_smiles\":\"Cl[CH2:5][C:2]([CH3:1])([CH3:3])[OH:4].[nH:6]1[n:7][c:8]([CH2:9][C@@H:10]2[CH2:11][CH2:12][N:13]([C:14](=[O:15])[CH:16]3[CH2:17][CH2:18]3)[CH2:19]2)[n:20](-[c:21]2[cH:22][cH:23][c:24](-[c:25]3[cH:26][c:27]4[c:28]([cH:29][cH:30]3)[o:31][cH:32][cH:33]4)[cH:34][cH:35]2)[c:36]1=[O:37]>CN(C)C=O.ClCCl.O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([OH:4])[CH2:5][n:6]1[n:7][c:8]([CH2:9][C@@H:10]2[CH2:11][CH2:12][N:13]([C:14](=[O:15])[CH:16]3[CH2:17][CH2:18]3)[CH2:19]2)[n:20](-[c:21]2[cH:22][cH:23][c:24](-[c:25]3[cH:26][c:27]4[c:28]([cH:29][cH:30]3)[o:31][cH:32][cH:33]4)[cH:34][cH:35]2)[c:36]1=[O:37]\"}",
"reactionStep": {
"id": "sa_ba971707ded351ac2efa3499",
"reactionHash": "99bcb3b030762da2558ad2b50d81fe751f5fc9afcc44c5a266a7a4b5d3215150"
},
"children": [
{
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"routeId": "sa_e85b7ca6f42496258a06fe71",
"moleculeId": "sa_f8b0072ec1c35d6580045043",
"parentId": "12225",
"isLeaf": false,
"molecule": {
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"inchikey": "AQTPWCUIYUOEMG-INIZCTEOSA-N",
"smiles": "O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1"
},
"smiles": "O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1",
"reactionStepId": "sa_ea2b4fc66fcd32c34e74f353",
"template": null,
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"reactionStep": {
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"molecule": {
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"smiles": "O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2)C1"
},
"smiles": "O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2)C1",
"reactionStepId": "sa_cdf27684fcf4ec618c50bb9e",
"template": null,
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"reactionStep": {
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"reactionHash": "a6df92d2d34afd49d37401759019e884b7765c4b47ee699e6ba98b92a616b6c9"
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"children": [
{
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"moleculeId": "sa_8b6ab039639bb95aa6b8724c",
"parentId": "12227",
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"molecule": {
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"smiles": "O=C(C[C@@H]1CCN(C(=O)C2CC2)C1)NNC(=O)Nc1ccc(Br)cc1"
},
"smiles": "O=C(C[C@@H]1CCN(C(=O)C2CC2)C1)NNC(=O)Nc1ccc(Br)cc1",
"reactionStepId": "sa_d8404360317ceada92c1a22b",
"template": null,
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{
"id": "12230",
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"molecule": {
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"smiles": "NNC(=O)C[C@@H]1CCN(C(=O)C2CC2)C1",
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{
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