Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cnc(CN(CCCCNC(=O)OC(C)(C)C)Cc2ncccc2-c2ccccc2)c(C)c1
InChiKey
IYWUICKQANCBNA-UHFFFAOYSA-N
Route Signature
aa89485c4043380133637b6e6eb91c03599b31b9d3cf7f083f19acabf8a3cc3b
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_e26ee75c1e3cab2b03734561",
"signature": "aa89485c4043380133637b6e6eb91c03599b31b9d3cf7f083f19acabf8a3cc3b",
"contentHash": "0565060305cd36439fbba0310ae96b3507d19b6b662bcc989bb49fa70bef94ef",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_6fbce3cdcd4001aee9274593",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-07375",
"moleculeId": "sa_a915b4e2e6cebb5a42e09a7c",
"smiles": "Cc1cnc(CN(CCCCNC(=O)OC(C)(C)C)Cc2ncccc2-c2ccccc2)c(C)c1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_a915b4e2e6cebb5a42e09a7c",
"inchikey": "IYWUICKQANCBNA-UHFFFAOYSA-N",
"smiles": "Cc1cnc(CN(CCCCNC(=O)OC(C)(C)C)Cc2ncccc2-c2ccccc2)c(C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11736",
"routeId": "sa_e26ee75c1e3cab2b03734561",
"moleculeId": "sa_a915b4e2e6cebb5a42e09a7c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a915b4e2e6cebb5a42e09a7c",
"inchikey": "IYWUICKQANCBNA-UHFFFAOYSA-N",
"smiles": "Cc1cnc(CN(CCCCNC(=O)OC(C)(C)C)Cc2ncccc2-c2ccccc2)c(C)c1"
},
"smiles": "Cc1cnc(CN(CCCCNC(=O)OC(C)(C)C)Cc2ncccc2-c2ccccc2)c(C)c1",
"reactionStepId": "sa_09945327606405f5c967e335",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040209921A1;1066;199599\",\"rsmi\":\"O=[CH:6][c:5]1[n:4][cH:3][c:2]([CH3:1])[cH:35][c:33]1[CH3:34].[NH:7]([CH2:8][CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][c:21]1[n:22][cH:23][cH:24][cH:25][c:26]1-[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1>CC(=O)OB(OC(C)=O)OC(C)=O.[Na+]>[CH3:1][c:2]1[cH:3][n:4][c:5]([CH2:6][N:7]([CH2:8][CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][c:21]2[n:22][cH:23][cH:24][cH:25][c:26]2-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[c:33]([CH3:34])[cH:35]1\"},\"mapped_reaction_smiles\":\"O=[CH:6][c:5]1[n:4][cH:3][c:2]([CH3:1])[cH:35][c:33]1[CH3:34].[NH:7]([CH2:8][CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][c:21]1[n:22][cH:23][cH:24][cH:25][c:26]1-[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1>CC(=O)OB(OC(C)=O)OC(C)=O.[Na+]>[CH3:1][c:2]1[cH:3][n:4][c:5]([CH2:6][N:7]([CH2:8][CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][c:21]2[n:22][cH:23][cH:24][cH:25][c:26]2-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[c:33]([CH3:34])[cH:35]1\"}",
"reactionStep": {
"id": "sa_09945327606405f5c967e335",
"reactionHash": "27b86edc2581c082ebefd3c44e8a4458a710a82db501d7a05e7feca7e8823a3a"
},
"children": [
{
"id": "11737",
"routeId": "sa_e26ee75c1e3cab2b03734561",
"moleculeId": "sa_2a0c7a1c9dfabbe27b9f75a5",
"parentId": "11736",
"isLeaf": false,
"molecule": {
"id": "sa_2a0c7a1c9dfabbe27b9f75a5",
"inchikey": "BRMDKVPBLMSCNA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCCCNCc1ncccc1-c1ccccc1"
},
"smiles": "CC(C)(C)OC(=O)NCCCCNCc1ncccc1-c1ccccc1",
"reactionStepId": "sa_c190a94c13b33a98c2fc6991",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040209921A1;1065;199598\",\"rsmi\":\"O=[CH:14][c:15]1[n:16][cH:17][cH:18][cH:19][c:20]1-[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][CH2:12][NH2:13]>CO.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][CH2:12][NH:13][CH2:14][c:15]1[n:16][cH:17][cH:18][cH:19][c:20]1-[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"O=[CH:14][c:15]1[n:16][cH:17][cH:18][cH:19][c:20]1-[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][CH2:12][NH2:13]>CO.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][CH2:12][NH:13][CH2:14][c:15]1[n:16][cH:17][cH:18][cH:19][c:20]1-[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_c190a94c13b33a98c2fc6991",
"reactionHash": "f679a61962053305733b8932cf95dea442c73307ce919f3048b4bec35ddc7d52"
},
"children": [
{
"id": "11738",
"routeId": "sa_e26ee75c1e3cab2b03734561",
"moleculeId": "sa_03024c3aaa41f909e3657028",
"parentId": "11737",
"isLeaf": true,
"molecule": {
"id": "sa_03024c3aaa41f909e3657028",
"inchikey": "SQLOVHBDMDXZPP-UHFFFAOYSA-N",
"smiles": "O=Cc1ncccc1-c1ccccc1"
},
"smiles": "O=Cc1ncccc1-c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11739",
"routeId": "sa_e26ee75c1e3cab2b03734561",
"moleculeId": "sa_c85e3342f745c515f238fef4",
"parentId": "11737",
"isLeaf": true,
"molecule": {
"id": "sa_c85e3342f745c515f238fef4",
"inchikey": "ZFQWJXFJJZUVPI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCCCN"
},
"smiles": "CC(C)(C)OC(=O)NCCCCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11740",
"routeId": "sa_e26ee75c1e3cab2b03734561",
"moleculeId": "sa_d9f68e5db715c49d57431b0c",
"parentId": "11736",
"isLeaf": false,
"molecule": {
"id": "sa_d9f68e5db715c49d57431b0c",
"inchikey": "BYDYILQCRDXHLB-UHFFFAOYSA-N",
"smiles": "Cc1cnc(C=O)c(C)c1"
},
"smiles": "Cc1cnc(C=O)c(C)c1",
"reactionStepId": "sa_91a4bdcdc600e1356971d665",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040209921A1;0271;199478\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][n:4][c:5]([CH2:6][OH:7])[c:8]([CH3:9])[cH:10]1>CCCCCC.CCOC(C)=O.ClCCl.O=[Mn]=O>[CH3:1][c:2]1[cH:3][n:4][c:5]([CH:6]=[O:7])[c:8]([CH3:9])[cH:10]1\"},\"mapped_reaction_smiles\":\"[CH3:1][c:2]1[cH:3][n:4][c:5]([CH2:6][OH:7])[c:8]([CH3:9])[cH:10]1>CCCCCC.CCOC(C)=O.ClCCl.O=[Mn]=O>[CH3:1][c:2]1[cH:3][n:4][c:5]([CH:6]=[O:7])[c:8]([CH3:9])[cH:10]1\"}",
"reactionStep": {
"id": "sa_91a4bdcdc600e1356971d665",
"reactionHash": "27ef4940a885c54710e5e14dfe657865d21dcdcf8199f02fe33bb5b66166249f"
},
"children": [
{
"id": "11741",
"routeId": "sa_e26ee75c1e3cab2b03734561",
"moleculeId": "sa_5f7043c05b7a906739ae8672",
"parentId": "11740",
"isLeaf": true,
"molecule": {
"id": "sa_5f7043c05b7a906739ae8672",
"inchikey": "BBUQQGMZGGFKDP-UHFFFAOYSA-N",
"smiles": "Cc1cnc(CO)c(C)c1"
},
"smiles": "Cc1cnc(CO)c(C)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}