Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ncc(Br)cc1-c1nc2cnccc2n1-c1cccc(F)c1F
InChiKey
DVPKOLOHLBMQQP-UHFFFAOYSA-N
Route Signature
e7a33e0996801151d9d9ae6bca2cf8c079281a0b8172ef5690556ca8ceb7d4a5
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4c31f46da7fc1ccde8f1e99a",
"signature": "e7a33e0996801151d9d9ae6bca2cf8c079281a0b8172ef5690556ca8ceb7d4a5",
"contentHash": "2c3788718c3808c0be5060de8da661db27e3cfa3680b8b4054431b93cf540381",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_78c4e0ce7002490e7f86e2a1",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00499",
"moleculeId": "sa_e4d598a0af12448ad42f129a",
"smiles": "Nc1ncc(Br)cc1-c1nc2cnccc2n1-c1cccc(F)c1F",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e4d598a0af12448ad42f129a",
"inchikey": "DVPKOLOHLBMQQP-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)cc1-c1nc2cnccc2n1-c1cccc(F)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13390",
"routeId": "sa_4c31f46da7fc1ccde8f1e99a",
"moleculeId": "sa_e4d598a0af12448ad42f129a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e4d598a0af12448ad42f129a",
"inchikey": "DVPKOLOHLBMQQP-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)cc1-c1nc2cnccc2n1-c1cccc(F)c1F"
},
"smiles": "Nc1ncc(Br)cc1-c1nc2cnccc2n1-c1cccc(F)c1F",
"reactionStepId": "sa_0d861e3f2f1465af4f417fc6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070254868A1;0252;514954\",\"rsmi\":\"O=C1CCC(=O)N1[Br:6].[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:7][c:8]1-[c:9]1[n:10][c:11]2[c:12]([cH:13][cH:14][n:15][cH:16]2)[n:17]1-[c:18]1[c:19]([F:20])[c:21]([F:22])[cH:23][cH:24][cH:25]1>CC#N.O=C(O)O.[Na+]>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[cH:7][c:8]1-[c:9]1[n:10][c:11]2[c:12]([cH:13][cH:14][n:15][cH:16]2)[n:17]1-[c:18]1[c:19]([F:20])[c:21]([F:22])[cH:23][cH:24][cH:25]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:6].[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:7][c:8]1-[c:9]1[n:10][c:11]2[c:12]([cH:13][cH:14][n:15][cH:16]2)[n:17]1-[c:18]1[c:19]([F:20])[c:21]([F:22])[cH:23][cH:24][cH:25]1>CC#N.O=C(O)O.[Na+]>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[cH:7][c:8]1-[c:9]1[n:10][c:11]2[c:12]([cH:13][cH:14][n:15][cH:16]2)[n:17]1-[c:18]1[c:19]([F:20])[c:21]([F:22])[cH:23][cH:24][cH:25]1\"}",
"reactionStep": {
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"reactionHash": "7cd00bb3679a7531286155f2b19b661ffe6385e36095fda0895ec64c18aba2c8"
},
"children": [
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"moleculeId": "sa_4de0d5cc64aef700bdec3ba4",
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"molecule": {
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"inchikey": "DAHHAUPIXNEWRX-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1-c1nc2cnccc2n1-c1cccc(F)c1F"
},
"smiles": "Nc1ncccc1-c1nc2cnccc2n1-c1cccc(F)c1F",
"reactionStepId": "sa_da42354fb6f6bb9fbecc1854",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070254868A1;0251;514953\",\"rsmi\":\"CC(C)(C)[NH:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[n:9][c:10]2[c:11]([cH:12][cH:13][n:14][cH:15]2)[n:16]1-[c:17]1[c:18]([F:19])[c:20]([F:21])[cH:22][cH:23][cH:24]1>CO.Cl.[Na+].O>[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[n:9][c:10]2[c:11]([cH:12][cH:13][n:14][cH:15]2)[n:16]1-[c:17]1[c:18]([F:19])[c:20]([F:21])[cH:22][cH:23][cH:24]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)[NH:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[n:9][c:10]2[c:11]([cH:12][cH:13][n:14][cH:15]2)[n:16]1-[c:17]1[c:18]([F:19])[c:20]([F:21])[cH:22][cH:23][cH:24]1>CO.Cl.[Na+].O>[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[n:9][c:10]2[c:11]([cH:12][cH:13][n:14][cH:15]2)[n:16]1-[c:17]1[c:18]([F:19])[c:20]([F:21])[cH:22][cH:23][cH:24]1\"}",
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"molecule": {
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"inchikey": "FAWOIJAKOOUENR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1ncccc1-c1nc2cnccc2n1-c1cccc(F)c1F"
},
"smiles": "CC(C)(C)Nc1ncccc1-c1nc2cnccc2n1-c1cccc(F)c1F",
"reactionStepId": "sa_48e78b1b6a2516393416e0b9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070254868A1;0250;514952\",\"rsmi\":\"O=[C:12]([c:11]1[c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[n:7][cH:8][cH:9][cH:10]1)[NH:13][c:14]1[c:15]([NH:20][c:21]2[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][cH:28]2)[cH:16][cH:17][n:18][cH:19]1>C1COCCO1.COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][cH:8][cH:9][cH:10][c:11]1-[c:12]1[n:13][c:14]2[c:15]([cH:16][cH:17][n:18][cH:19]2)[n:20]1-[c:21]1[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"O=[C:12]([c:11]1[c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[n:7][cH:8][cH:9][cH:10]1)[NH:13][c:14]1[c:15]([NH:20][c:21]2[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][cH:28]2)[cH:16][cH:17][n:18][cH:19]1>C1COCCO1.COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][cH:8][cH:9][cH:10][c:11]1-[c:12]1[n:13][c:14]2[c:15]([cH:16][cH:17][n:18][cH:19]2)[n:20]1-[c:21]1[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][cH:28]1\"}",
"reactionStep": {
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"reactionHash": "e121bf162f03990c7b4cfbcebf3610790516b59806640e7d4134ee16e4d17fdc"
},
"children": [
{
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"moleculeId": "sa_4cccf87d3fe76c3dba46afd1",
"parentId": "13392",
"isLeaf": false,
"molecule": {
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"inchikey": "GVWZMGAMWQSSML-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1ncccc1C(=O)Nc1cnccc1Nc1cccc(F)c1F"
},
"smiles": "CC(C)(C)Nc1ncccc1C(=O)Nc1cnccc1Nc1cccc(F)c1F",
"reactionStepId": "sa_2acf079a4869bf2fc269fbb7",
"template": null,
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"reactionStep": {
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"smiles": "O=C(Nc1cnccc1Nc1cccc(F)c1F)c1cccnc1F",
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"metadata": "{\"annotations\":{\"ID\":\"US20070254868A1;0247;514949\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([NH:4][c:5]2[c:6]([F:7])[c:8]([F:9])[cH:10][cH:11][cH:12]2)[cH:13][cH:14][n:15][cH:16]1>CO.[H][H].[Pd]>[NH2:1][c:2]1[c:3]([NH:4][c:5]2[c:6]([F:7])[c:8]([F:9])[cH:10][cH:11][cH:12]2)[cH:13][cH:14][n:15][cH:16]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[c:3]([NH:4][c:5]2[c:6]([F:7])[c:8]([F:9])[cH:10][cH:11][cH:12]2)[cH:13][cH:14][n:15][cH:16]1>CO.[H][H].[Pd]>[NH2:1][c:2]1[c:3]([NH:4][c:5]2[c:6]([F:7])[c:8]([F:9])[cH:10][cH:11][cH:12]2)[cH:13][cH:14][n:15][cH:16]1\"}",
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{
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{
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"molecule": {
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}
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{
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"smiles": "CC(C)(C)N"
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"smiles": "CC(C)(C)N",
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},
{
"id": "13401",
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"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
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]
}
}