Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1nc2ccc(Oc3ccc(C)c(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)cc2s1
InChiKey
DCFAKWAEFZYMCA-UHFFFAOYSA-N
Route Signature
de065114a79af32cbddee8f828e0e7f7982f9f4488085caaf979d783257d2611
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6656e06a2fd835f2fb1742cf",
"signature": "de065114a79af32cbddee8f828e0e7f7982f9f4488085caaf979d783257d2611",
"contentHash": "7cc0107cada56f2b19167ec5ebc5c75bb3ecc34fe12b8a3a5f8787fe7f4e6be8",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_2cf52a5c4e3b36aab7d2ef1e",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-02306",
"moleculeId": "sa_ef8309b8768469281a4457c6",
"smiles": "CC(=O)Nc1nc2ccc(Oc3ccc(C)c(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)cc2s1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ef8309b8768469281a4457c6",
"inchikey": "DCFAKWAEFZYMCA-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2ccc(Oc3ccc(C)c(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)cc2s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14742",
"routeId": "sa_6656e06a2fd835f2fb1742cf",
"moleculeId": "sa_ef8309b8768469281a4457c6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ef8309b8768469281a4457c6",
"inchikey": "DCFAKWAEFZYMCA-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2ccc(Oc3ccc(C)c(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)cc2s1"
},
"smiles": "CC(=O)Nc1nc2ccc(Oc3ccc(C)c(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)cc2s1",
"reactionStepId": "sa_18d4f52ff0c867cdd5e7327d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08324395B2;1204;1257685\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[n:6][c:7]2[c:8]([cH:9][c:10]([O:11][c:12]3[cH:13][c:14]([NH:15][C:16](=[O:17])[c:18]4[cH:19][c:20]([C:21]([CH3:22])([CH3:23])[C:24]#[N:25])[cH:26][cH:27][cH:28]4)[c:29]([CH3:30])[cH:31][cH:32]3)[cH:33][cH:34]2)[s:35]1>C1CCOC1.CCOC(C)=O.c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7]2[c:8]([cH:9][c:10]([O:11][c:12]3[cH:13][c:14]([NH:15][C:16](=[O:17])[c:18]4[cH:19][c:20]([C:21]([CH3:22])([CH3:23])[C:24]#[N:25])[cH:26][cH:27][cH:28]4)[c:29]([CH3:30])[cH:31][cH:32]3)[cH:33][cH:34]2)[s:35]1\"},\"mapped_reaction_smiles\":\"Cl[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[n:6][c:7]2[c:8]([cH:9][c:10]([O:11][c:12]3[cH:13][c:14]([NH:15][C:16](=[O:17])[c:18]4[cH:19][c:20]([C:21]([CH3:22])([CH3:23])[C:24]#[N:25])[cH:26][cH:27][cH:28]4)[c:29]([CH3:30])[cH:31][cH:32]3)[cH:33][cH:34]2)[s:35]1>C1CCOC1.CCOC(C)=O.c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7]2[c:8]([cH:9][c:10]([O:11][c:12]3[cH:13][c:14]([NH:15][C:16](=[O:17])[c:18]4[cH:19][c:20]([C:21]([CH3:22])([CH3:23])[C:24]#[N:25])[cH:26][cH:27][cH:28]4)[c:29]([CH3:30])[cH:31][cH:32]3)[cH:33][cH:34]2)[s:35]1\"}",
"reactionStep": {
"id": "sa_18d4f52ff0c867cdd5e7327d",
"reactionHash": "c1fe51540e135701061306ffa51f6f6634344bf4904c9655aa16e49381ecf8a2"
},
"children": [
{
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"routeId": "sa_6656e06a2fd835f2fb1742cf",
"moleculeId": "sa_7992c61d309177eaaf95fc6b",
"parentId": "14742",
"isLeaf": true,
"molecule": {
"id": "sa_7992c61d309177eaaf95fc6b",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"smiles": "CC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14744",
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"moleculeId": "sa_ca898efe7c47ba6056fa57b0",
"parentId": "14742",
"isLeaf": false,
"molecule": {
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"inchikey": "WPHIKJVXJHQAMG-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ccc3nc(N)sc3c2)cc1NC(=O)c1cccc(C(C)(C)C#N)c1"
},
"smiles": "Cc1ccc(Oc2ccc3nc(N)sc3c2)cc1NC(=O)c1cccc(C(C)(C)C#N)c1",
"reactionStepId": "sa_91da4a5d8c1449243cb65ea7",
"template": null,
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"reactionStep": {
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"reactionHash": "708d09a12c1dc54a856cfe679bbb61d6a54ab1cd209c2e5cf5e90cfe93f3e9c9"
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"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "NJKWJBLEGBEBSY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ccc(N)cc2)cc1NC(=O)c1cccc(C(C)(C)C#N)c1"
},
"smiles": "Cc1ccc(Oc2ccc(N)cc2)cc1NC(=O)c1cccc(C(C)(C)C#N)c1",
"reactionStepId": "sa_4a65fcac42ac4d0ee342618a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08324395B2;0946;1257582\",\"rsmi\":\"O=[N+:25]([O-])[c:24]1[cH:23][cH:22][c:21]([O:20][c:19]2[cH:18][c:3]([NH:4][C:5](=[O:6])[c:7]3[cH:8][c:9]([C:10]([CH3:11])([CH3:12])[C:13]#[N:14])[cH:15][cH:16][cH:17]3)[c:2]([CH3:1])[cH:29][cH:28]2)[cH:27][cH:26]1>CCO.O.[Ca+2].Cl.Cl>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][c:9]([C:10]([CH3:11])([CH3:12])[C:13]#[N:14])[cH:15][cH:16][cH:17]2)[cH:18][c:19]([O:20][c:21]2[cH:22][cH:23][c:24]([NH2:25])[cH:26][cH:27]2)[cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"O=[N+:25]([O-])[c:24]1[cH:23][cH:22][c:21]([O:20][c:19]2[cH:18][c:3]([NH:4][C:5](=[O:6])[c:7]3[cH:8][c:9]([C:10]([CH3:11])([CH3:12])[C:13]#[N:14])[cH:15][cH:16][cH:17]3)[c:2]([CH3:1])[cH:29][cH:28]2)[cH:27][cH:26]1>CCO.O.[Ca+2].Cl.Cl>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][c:9]([C:10]([CH3:11])([CH3:12])[C:13]#[N:14])[cH:15][cH:16][cH:17]2)[cH:18][c:19]([O:20][c:21]2[cH:22][cH:23][c:24]([NH2:25])[cH:26][cH:27]2)[cH:28][cH:29]1\"}",
"reactionStep": {
"id": "sa_4a65fcac42ac4d0ee342618a",
"reactionHash": "7ca6a2bde51bec4afa1ec21b2bcbee04319fd8832d22365a1f52f4ab1357686c"
},
"children": [
{
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"moleculeId": "sa_ec908f343e26019c51c9c263",
"parentId": "14745",
"isLeaf": false,
"molecule": {
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"inchikey": "PWQNCUHMNPCEDI-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1cccc(C(C)(C)C#N)c1"
},
"smiles": "Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1cccc(C(C)(C)C#N)c1",
"reactionStepId": "sa_42f5f03b5603e9ff218b10e9",
"template": null,
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"reactionStep": {
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"reactionHash": "0faf4e54d98e89c6927605b9b33aabafe226875f9e0866f1981dd9aad37caf3e"
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"children": [
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"molecule": {
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"smiles": "Cc1ccc(O)cc1NC(=O)c1cccc(C(C)(C)C#N)c1"
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"smiles": "Cc1ccc(O)cc1NC(=O)c1cccc(C(C)(C)C#N)c1",
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"smiles": "Cc1ccc(O)cc1N"
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{
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{
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