Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc2nc(C(C)N)c(-c3ccccn3)c(=O)n12
InChiKey
NWVHGVXSIBHBCQ-UHFFFAOYSA-N
Route Signature
55728986ba544a12f8a3333877997b0b72cc433ed3966bc9c822db69802421c5
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bf2a67425688020dbcabb9b9",
"signature": "55728986ba544a12f8a3333877997b0b72cc433ed3966bc9c822db69802421c5",
"contentHash": "f106f7429dfade61c73c5e5a3a0ea43a0869ddd0121207af318297f16077f6b0",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_ce403875c624ce5f14a22303",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00008",
"moleculeId": "sa_79ee033d03fdb9dd21bac033",
"smiles": "Cc1cccc2nc(C(C)N)c(-c3ccccn3)c(=O)n12",
"routeLength": 9,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_79ee033d03fdb9dd21bac033",
"inchikey": "NWVHGVXSIBHBCQ-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)N)c(-c3ccccn3)c(=O)n12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16866",
"routeId": "sa_bf2a67425688020dbcabb9b9",
"moleculeId": "sa_79ee033d03fdb9dd21bac033",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_79ee033d03fdb9dd21bac033",
"inchikey": "NWVHGVXSIBHBCQ-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)N)c(-c3ccccn3)c(=O)n12"
},
"smiles": "Cc1cccc2nc(C(C)N)c(-c3ccccn3)c(=O)n12",
"reactionStepId": "sa_e29778638df8beb7c71f7a2f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08754089B2;0216;1469611\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:11]1[CH:9]([c:8]1[n:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:21]2[c:19](=[O:20])[c:12]1-[c:13]1[n:14][cH:15][cH:16][cH:17][cH:18]1)[CH3:10]>CCO.NN.O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]([CH3:10])[NH2:11])[c:12](-[c:13]3[n:14][cH:15][cH:16][cH:17][cH:18]3)[c:19](=[O:20])[n:21]12\"},\"mapped_reaction_smiles\":\"O=C1c2ccccc2C(=O)[N:11]1[CH:9]([c:8]1[n:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:21]2[c:19](=[O:20])[c:12]1-[c:13]1[n:14][cH:15][cH:16][cH:17][cH:18]1)[CH3:10]>CCO.NN.O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]([CH3:10])[NH2:11])[c:12](-[c:13]3[n:14][cH:15][cH:16][cH:17][cH:18]3)[c:19](=[O:20])[n:21]12\"}",
"reactionStep": {
"id": "sa_e29778638df8beb7c71f7a2f",
"reactionHash": "3329b9e59ab9bf6eb98dd5d0c9bdbb295441328c5cee6722a4fad7fc86382bb4"
},
"children": [
{
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"smiles": "Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3ccccn3)c(=O)n12"
},
"smiles": "Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3ccccn3)c(=O)n12",
"reactionStepId": "sa_908722762b9f12da1892e01d",
"template": null,
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"reactionStep": {
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"isLeaf": true,
"molecule": {
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"inchikey": "GYUURHMITDQTRU-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1ccccn1"
},
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1ccccn1",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "16869",
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"moleculeId": "sa_709f30565c0e0fdd53f7e1fd",
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"isLeaf": false,
"molecule": {
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"inchikey": "ZZTGXSBQAPLARK-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(Br)c(=O)n12"
},
"smiles": "Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(Br)c(=O)n12",
"reactionStepId": "sa_bf526567f000eb18951c489d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08754089B2;0212;1469609\",\"rsmi\":\"O[CH:9]([c:8]1[n:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:26]2[c:24](=[O:25])[c:22]1[Br:23])[CH3:10].[NH:11]1[C:12](=[O:13])[c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[C:20]1=[O:21]>C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]([CH3:10])[N:11]3[C:12](=[O:13])[c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[C:20]3=[O:21])[c:22]([Br:23])[c:24](=[O:25])[n:26]12\"},\"mapped_reaction_smiles\":\"O[CH:9]([c:8]1[n:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:26]2[c:24](=[O:25])[c:22]1[Br:23])[CH3:10].[NH:11]1[C:12](=[O:13])[c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[C:20]1=[O:21]>C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]([CH3:10])[N:11]3[C:12](=[O:13])[c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[C:20]3=[O:21])[c:22]([Br:23])[c:24](=[O:25])[n:26]12\"}",
"reactionStep": {
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"molecule": {
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"inchikey": "VATCGPCDLBGOOH-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)O)c(Br)c(=O)n12"
},
"smiles": "Cc1cccc2nc(C(C)O)c(Br)c(=O)n12",
"reactionStepId": "sa_7b205d587d3f06e691a518af",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08754089B2;0210;1469608\",\"rsmi\":\"Br[Mg][CH3:10].[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]=[O:11])[c:12]([Br:13])[c:14](=[O:15])[n:16]12>C1CCOC1.CCOCC>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]([CH3:10])[OH:11])[c:12]([Br:13])[c:14](=[O:15])[n:16]12\"},\"mapped_reaction_smiles\":\"Br[Mg][CH3:10].[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]=[O:11])[c:12]([Br:13])[c:14](=[O:15])[n:16]12>C1CCOC1.CCOCC>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]([CH3:10])[OH:11])[c:12]([Br:13])[c:14](=[O:15])[n:16]12\"}",
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"molecule": {
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"smiles": "[CH3][Mg][Br]"
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{
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"metadata": "{\"annotations\":{\"ID\":\"US08754089B2;0208;1469607\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH2:9][OH:10])[c:11]([Br:12])[c:13](=[O:14])[n:15]12>Cc1ccccc1.[Mn+4].[O-2].[O-2]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]=[O:10])[c:11]([Br:12])[c:13](=[O:14])[n:15]12\"},\"mapped_reaction_smiles\":\"[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH2:9][OH:10])[c:11]([Br:12])[c:13](=[O:14])[n:15]12>Cc1ccccc1.[Mn+4].[O-2].[O-2]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]=[O:10])[c:11]([Br:12])[c:13](=[O:14])[n:15]12\"}",
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