Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChiKey
KBJBTSQABNHGIP-SBXXRYSUSA-N
Route Signature
2299765aef5944febb61d1ac1b0f80e712459882708efaeeceb79f534d982876
Synthesis route with 8 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_67dcc3fdfe164e744556ec6e",
"signature": "2299765aef5944febb61d1ac1b0f80e712459882708efaeeceb79f534d982876",
"contentHash": "10d59d6b066162612370ec4bb87fe805cc5cc6ceae298d9ff11188c2034f3ea2",
"length": 8,
"isConvergent": true
},
"target": {
"id": "sa_47d450b550abccee0dd09a77",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00006",
"moleculeId": "sa_a237cc1b3b5f44fb7ee0b884",
"smiles": "CC(C)CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1",
"routeLength": 8,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_a237cc1b3b5f44fb7ee0b884",
"inchikey": "KBJBTSQABNHGIP-SBXXRYSUSA-N",
"smiles": "CC(C)CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17237",
"routeId": "sa_67dcc3fdfe164e744556ec6e",
"moleculeId": "sa_a237cc1b3b5f44fb7ee0b884",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a237cc1b3b5f44fb7ee0b884",
"inchikey": "KBJBTSQABNHGIP-SBXXRYSUSA-N",
"smiles": "CC(C)CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1"
},
"smiles": "CC(C)CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1",
"reactionStepId": "sa_468098090dc0787b8030f572",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04841062;;194568\",\"rsmi\":\"O=C[NH:27][c:26]1[s:25][cH:24][c:23]([C:7](=[N:6][O:5][CH2:4][CH:2]([CH3:1])[CH3:3])[C:8](=[O:9])[NH:10][CH:11]2[C:12](=[O:13])[N:14]3[C:15]([C:16](=[O:17])[OH:18])=[CH:19][CH2:20][S:21][C@H:22]23)[n:28]1>CO.Cl>[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[NH:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[OH:18])=[CH:19][CH2:20][S:21][C@H:22]12)[c:23]1[cH:24][s:25][c:26]([NH2:27])[n:28]1\"},\"mapped_reaction_smiles\":\"O=C[NH:27][c:26]1[s:25][cH:24][c:23]([C:7](=[N:6][O:5][CH2:4][CH:2]([CH3:1])[CH3:3])[C:8](=[O:9])[NH:10][CH:11]2[C:12](=[O:13])[N:14]3[C:15]([C:16](=[O:17])[OH:18])=[CH:19][CH2:20][S:21][C@H:22]23)[n:28]1>CO.Cl>[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[NH:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[OH:18])=[CH:19][CH2:20][S:21][C@H:22]12)[c:23]1[cH:24][s:25][c:26]([NH2:27])[n:28]1\"}",
"reactionStep": {
"id": "sa_468098090dc0787b8030f572",
"reactionHash": "daebcccc9c9ad9b86c60881aa33bbab3355f30f04cb62b56e8baee25e0a4591f"
},
"children": [
{
"id": "17238",
"routeId": "sa_67dcc3fdfe164e744556ec6e",
"moleculeId": "sa_ee58bb1acb9e7c03f7d9a0b4",
"parentId": "17237",
"isLeaf": false,
"molecule": {
"id": "sa_ee58bb1acb9e7c03f7d9a0b4",
"inchikey": "BBGMLGLPHJMCJX-WPZCJLIBSA-N",
"smiles": "CC(C)CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(NC=O)n1"
},
"smiles": "CC(C)CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(NC=O)n1",
"reactionStepId": "sa_d209ff9092c8d5262ad29bad",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04841062;;194567\",\"rsmi\":\"O=[N+]([O-])c1ccc(C[O:18][C:16]([C:15]2=[CH:19][CH2:20][S:21][C@@H:22]3[CH:11]([NH:10][C:8]([C:7](=[N:6][O:5][CH2:4][CH:2]([CH3:1])[CH3:3])[c:23]4[cH:24][s:25][c:26]([NH:27][CH:28]=[O:29])[n:30]4)=[O:9])[C:12](=[O:13])[N:14]23)=[O:17])cc1>C.C1CCOC1.CC(=O)O.CO.O.[Pd]>[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[NH:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[OH:18])=[CH:19][CH2:20][S:21][C@H:22]12)[c:23]1[cH:24][s:25][c:26]([NH:27][CH:28]=[O:29])[n:30]1\"},\"mapped_reaction_smiles\":\"O=[N+]([O-])c1ccc(C[O:18][C:16]([C:15]2=[CH:19][CH2:20][S:21][C@@H:22]3[CH:11]([NH:10][C:8]([C:7](=[N:6][O:5][CH2:4][CH:2]([CH3:1])[CH3:3])[c:23]4[cH:24][s:25][c:26]([NH:27][CH:28]=[O:29])[n:30]4)=[O:9])[C:12](=[O:13])[N:14]23)=[O:17])cc1>C.C1CCOC1.CC(=O)O.CO.O.[Pd]>[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[NH:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[OH:18])=[CH:19][CH2:20][S:21][C@H:22]12)[c:23]1[cH:24][s:25][c:26]([NH:27][CH:28]=[O:29])[n:30]1\"}",
"reactionStep": {
"id": "sa_d209ff9092c8d5262ad29bad",
"reactionHash": "8a5e979e4a0cc231fa5eaf50dca53187b1299643b91b93b839153bb2fe2d9dc3"
},
"children": [
{
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"routeId": "sa_67dcc3fdfe164e744556ec6e",
"moleculeId": "sa_f34885cc19bd1818a55382b4",
"parentId": "17238",
"isLeaf": false,
"molecule": {
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"inchikey": "UWKKCFFECKNVTD-AVKWCDSFSA-N",
"smiles": "CC(C)CON=C(C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@H]12)c1csc(NC=O)n1"
},
"smiles": "CC(C)CON=C(C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@H]12)c1csc(NC=O)n1",
"reactionStepId": "sa_8a5a3d79b9b1b3f76a95df16",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04841062;;194566\",\"rsmi\":\"O[C:8]([C:7](=[N:6][O:5][CH2:4][CH:2]([CH3:1])[CH3:3])[c:33]1[cH:34][s:35][c:36]([NH:37][CH:38]=[O:39])[n:40]1)=[O:9].[NH2:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[O:18][CH2:19][c:20]3[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27][cH:28]3)=[CH:29][CH2:30][S:31][C@H:32]12>C1CCOC1.CC(C)=O.CN(C)C=O.O.O=P(Cl)(Cl)Cl>[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[NH:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[O:18][CH2:19][c:20]3[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27][cH:28]3)=[CH:29][CH2:30][S:31][C@H:32]12)[c:33]1[cH:34][s:35][c:36]([NH:37][CH:38]=[O:39])[n:40]1\"},\"mapped_reaction_smiles\":\"O[C:8]([C:7](=[N:6][O:5][CH2:4][CH:2]([CH3:1])[CH3:3])[c:33]1[cH:34][s:35][c:36]([NH:37][CH:38]=[O:39])[n:40]1)=[O:9].[NH2:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[O:18][CH2:19][c:20]3[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27][cH:28]3)=[CH:29][CH2:30][S:31][C@H:32]12>C1CCOC1.CC(C)=O.CN(C)C=O.O.O=P(Cl)(Cl)Cl>[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[NH:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[O:18][CH2:19][c:20]3[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27][cH:28]3)=[CH:29][CH2:30][S:31][C@H:32]12)[c:33]1[cH:34][s:35][c:36]([NH:37][CH:38]=[O:39])[n:40]1\"}",
"reactionStep": {
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"reactionHash": "aab397071e244175d5e2bfee60692733427b8ce51805cb4d2e72a8ef93d24d18"
},
"children": [
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"moleculeId": "sa_b67ab5b4e95aeac568e7d34e",
"parentId": "17239",
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"molecule": {
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"inchikey": "JLXNDAIQKDEBFW-UHFFFAOYSA-N",
"smiles": "CC(C)CON=C(C(=O)O)c1csc(NC=O)n1"
},
"smiles": "CC(C)CON=C(C(=O)O)c1csc(NC=O)n1",
"reactionStepId": "sa_99dc9871f2bfcf88e1cfa5ba",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04841062;;194497\",\"rsmi\":\"O[CH:16]=[O:17].[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[OH:10])[c:11]1[cH:12][s:13][c:14]([NH2:15])[n:18]1>CC(=O)OC(C)=O>[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[OH:10])[c:11]1[cH:12][s:13][c:14]([NH:15][CH:16]=[O:17])[n:18]1\"},\"mapped_reaction_smiles\":\"O[CH:16]=[O:17].[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[OH:10])[c:11]1[cH:12][s:13][c:14]([NH2:15])[n:18]1>CC(=O)OC(C)=O>[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[OH:10])[c:11]1[cH:12][s:13][c:14]([NH:15][CH:16]=[O:17])[n:18]1\"}",
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"children": [
{
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"parentId": "17240",
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"molecule": {
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"smiles": "O=CO"
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"smiles": "O=CO",
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"template": null,
"metadata": null,
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},
{
"id": "17242",
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"molecule": {
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"inchikey": "JPTAGANPEAENGI-UHFFFAOYSA-N",
"smiles": "CC(C)CON=C(C(=O)O)c1csc(N)n1"
},
"smiles": "CC(C)CON=C(C(=O)O)c1csc(N)n1",
"reactionStepId": "sa_b9b30f65905f9c1c3da6249c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04841062;;194496\",\"rsmi\":\"CC[O:10][C:8]([C:7](=[N:6][O:5][CH2:4][CH:2]([CH3:1])[CH3:3])[c:11]1[cH:12][s:13][c:14]([NH2:15])[n:16]1)=[O:9]>C1CCOC1.CO.[Na+].O>[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[OH:10])[c:11]1[cH:12][s:13][c:14]([NH2:15])[n:16]1\"},\"mapped_reaction_smiles\":\"CC[O:10][C:8]([C:7](=[N:6][O:5][CH2:4][CH:2]([CH3:1])[CH3:3])[c:11]1[cH:12][s:13][c:14]([NH2:15])[n:16]1)=[O:9]>C1CCOC1.CO.[Na+].O>[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][N:6]=[C:7]([C:8](=[O:9])[OH:10])[c:11]1[cH:12][s:13][c:14]([NH2:15])[n:16]1\"}",
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},
"smiles": "CCOC(=O)C(=NOCC(C)C)c1csc(N)n1",
"reactionStepId": "sa_6a92c7d0125206c94ac8956d",
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"metadata": "{\"annotations\":{\"ID\":\"US04841062;;194495\",\"rsmi\":\"O=[C:13]([C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[N:7][O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[CH2:14]Cl.[S:15]=[C:16]([NH2:17])[NH2:18]>CCO.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[N:7][O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[c:13]1[cH:14][s:15][c:16]([NH2:17])[n:18]1\"},\"mapped_reaction_smiles\":\"O=[C:13]([C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[N:7][O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[CH2:14]Cl.[S:15]=[C:16]([NH2:17])[NH2:18]>CCO.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[N:7][O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[c:13]1[cH:14][s:15][c:16]([NH2:17])[n:18]1\"}",
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