Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(Cn3ccnc3)cc2s1
InChiKey
SZACBESLSFEGSO-UHFFFAOYSA-N
Route Signature
fa79e5f89bd67ee820c743886e257bebd1ee42c275573248dc2b79713acad596
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_dd333a2d381415b8a5385d2b",
"signature": "fa79e5f89bd67ee820c743886e257bebd1ee42c275573248dc2b79713acad596",
"contentHash": "19cb4ed6c21317ad828184d2b2e96dac92dda889d1f6fd0798c20d3e5cb44b34",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_9a0173314a13c72b46dcb0c5",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00605",
"moleculeId": "sa_f2241a950d5fa40691d0ecf7",
"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(Cn3ccnc3)cc2s1",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f2241a950d5fa40691d0ecf7",
"inchikey": "SZACBESLSFEGSO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(Cn3ccnc3)cc2s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13574",
"routeId": "sa_dd333a2d381415b8a5385d2b",
"moleculeId": "sa_f2241a950d5fa40691d0ecf7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f2241a950d5fa40691d0ecf7",
"inchikey": "SZACBESLSFEGSO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(Cn3ccnc3)cc2s1"
},
"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(Cn3ccnc3)cc2s1",
"reactionStepId": "sa_83ceff6f9275ef26d90d8f60",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120207729A1;0093;1254465\",\"rsmi\":\"Br[CH2:15][c:14]1[cH:13][c:12]2[c:11]([n:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[s:32]2)[c:22](-[c:23]2[cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30][cH:31]2)[cH:21]1.[nH:16]1[cH:17][cH:18][n:19][cH:20]1>CN(C)C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH2:15][n:16]3[cH:17][cH:18][n:19][cH:20]3)[cH:21][c:22]2-[c:23]2[cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30][cH:31]2)[s:32]1\"},\"mapped_reaction_smiles\":\"Br[CH2:15][c:14]1[cH:13][c:12]2[c:11]([n:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[s:32]2)[c:22](-[c:23]2[cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30][cH:31]2)[cH:21]1.[nH:16]1[cH:17][cH:18][n:19][cH:20]1>CN(C)C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH2:15][n:16]3[cH:17][cH:18][n:19][cH:20]3)[cH:21][c:22]2-[c:23]2[cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30][cH:31]2)[s:32]1\"}",
"reactionStep": {
"id": "sa_83ceff6f9275ef26d90d8f60",
"reactionHash": "76540ce46581eeacf82463d24ba18a9f41093668f39a291bfc8aa367e5ddfe47"
},
"children": [
{
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"routeId": "sa_dd333a2d381415b8a5385d2b",
"moleculeId": "sa_ffc04f7a423b1508a254eb43",
"parentId": "13574",
"isLeaf": true,
"molecule": {
"id": "sa_ffc04f7a423b1508a254eb43",
"inchikey": "RAXXELZNTBOGNW-UHFFFAOYSA-N",
"smiles": "c1c[nH]cn1"
},
"smiles": "c1c[nH]cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "13576",
"routeId": "sa_dd333a2d381415b8a5385d2b",
"moleculeId": "sa_d2e47e59def8f419dfe90063",
"parentId": "13574",
"isLeaf": false,
"molecule": {
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"inchikey": "SYCUDZMRUVGUCA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(CBr)cc2s1"
},
"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(CBr)cc2s1",
"reactionStepId": "sa_97279f0529dadd3061ff24d3",
"template": null,
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"reactionStep": {
"id": "sa_97279f0529dadd3061ff24d3",
"reactionHash": "46fa6674c1cf435918df87cc0fc0fe0efd884f7cde14a20bf064655e0072aad1"
},
"children": [
{
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"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "13576",
"isLeaf": true,
"molecule": {
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"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
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{
"id": "13578",
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"moleculeId": "sa_41f90bf272e88b6200e89ea8",
"parentId": "13576",
"isLeaf": false,
"molecule": {
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"inchikey": "ZQZQFEIIPFZHRW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(CO)cc2s1"
},
"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(CO)cc2s1",
"reactionStepId": "sa_5b1c1d352357f910847fa850",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120207729A1;0091;1254463\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH:15]=[O:16])[cH:17][c:18]2-[c:19]2[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]2)[s:28]1>CO.ClCCl.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH2:15][OH:16])[cH:17][c:18]2-[c:19]2[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]2)[s:28]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH:15]=[O:16])[cH:17][c:18]2-[c:19]2[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]2)[s:28]1>CO.ClCCl.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH2:15][OH:16])[cH:17][c:18]2-[c:19]2[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]2)[s:28]1\"}",
"reactionStep": {
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"children": [
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"molecule": {
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},
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"reactionStepId": "sa_c5d27aa175516a2e0071df2e",
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"reactionStep": {
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"children": [
{
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"moleculeId": "sa_106b35b8a76bbe73829a0a69",
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"molecule": {
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"smiles": "O"
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{
"id": "13581",
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(C#N)cc2s1"
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{
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]
}
]
}
}