Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(NC2Cc3ccccc3C2)n1
InChiKey
WEGZAQQQNAZHTD-UHFFFAOYSA-N
Route Content Hash
6e3f2bd634d34753f463d7ce2af7250826eccd342b27b7d8330edb3af0c8345f
Route Signature
37ebee58c051005151b2e46282981c2189adc5b3308ca2a5b50bda0bd519008a
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc009c02ag19dd0gujmp6d",
"signature": "37ebee58c051005151b2e46282981c2189adc5b3308ca2a5b50bda0bd519008a",
"contentHash": "6e3f2bd634d34753f463d7ce2af7250826eccd342b27b7d8330edb3af0c8345f",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d1u01eca8dd0ltc171r",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01462",
"moleculeId": "op8lh2i5r5rmn5h8cicn26as",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "op8lh2i5r5rmn5h8cicn26as",
"inchikey": "WEGZAQQQNAZHTD-UHFFFAOYSA-N",
"smiles": "Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(NC2Cc3ccccc3C2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc009d02ah19ddjdvyrpl7",
"routeId": "cmisc009c02ag19dd0gujmp6d",
"moleculeId": "op8lh2i5r5rmn5h8cicn26as",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040072770A1;0105;145921\",\"rsmi\":\"O[C:11]([c:10]1[cH:9][cH:8][c:7]([CH2:6][NH:5][c:4]2[n:3][c:2]([NH2:1])[n:35][c:24]([NH:25][CH:26]3[CH2:27][c:28]4[cH:29][cH:30][cH:31][cH:32][c:33]4[CH2:34]3)[n:23]2)[cH:22][cH:21]1)=[O:12].[NH2:13][c:14]1[c:15]([NH2:16])[cH:17][cH:18][cH:19][cH:20]1>CCN(CC)CC.CCOC(C)=O.CN(C)C=O.CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.F[PH](F)(F)(F)(F)F.Cl.N>[NH2:1][c:2]1[n:3][c:4]([NH:5][CH2:6][c:7]2[cH:8][cH:9][c:10]([C:11](=[O:12])[NH:13][c:14]3[c:15]([NH2:16])[cH:17][cH:18][cH:19][cH:20]3)[cH:21][cH:22]2)[n:23][c:24]([NH:25][CH:26]2[CH2:27][c:28]3[cH:29][cH:30][cH:31][cH:32][c:33]3[CH2:34]2)[n:35]1\"}",
"molecule": {
"id": "op8lh2i5r5rmn5h8cicn26as",
"inchikey": "WEGZAQQQNAZHTD-UHFFFAOYSA-N",
"smiles": "Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(NC2Cc3ccccc3C2)n1"
},
"children": [
{
"id": "cmisc009d02ai19ddxaafyj8k",
"routeId": "cmisc009c02ag19dd0gujmp6d",
"moleculeId": "qn0sfhj5few2q6p4nvgl7ky6",
"parentId": "cmisc009d02ah19ddjdvyrpl7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qn0sfhj5few2q6p4nvgl7ky6",
"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"children": []
},
{
"id": "cmisc009d02aj19ddxno9f0hb",
"routeId": "cmisc009c02ag19dd0gujmp6d",
"moleculeId": "dzk6uswzs2u46pmvzxmw930k",
"parentId": "cmisc009d02ah19ddjdvyrpl7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040072770A1;0103;145920\",\"rsmi\":\"C[O:13][C:11]([c:10]1[cH:9][cH:8][c:7]([CH2:6][NH:5][c:4]2[n:3][c:2]([NH2:1])[n:28][c:17]([NH:18][CH:19]3[CH2:20][c:21]4[cH:22][cH:23][cH:24][cH:25][c:26]4[CH2:27]3)[n:16]2)[cH:15][cH:14]1)=[O:12]>C1CCOC1.Cl.O.O.[Li]O>[NH2:1][c:2]1[n:3][c:4]([NH:5][CH2:6][c:7]2[cH:8][cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14][cH:15]2)[n:16][c:17]([NH:18][CH:19]2[CH2:20][c:21]3[cH:22][cH:23][cH:24][cH:25][c:26]3[CH2:27]2)[n:28]1\"}",
"molecule": {
"id": "dzk6uswzs2u46pmvzxmw930k",
"inchikey": "IHAHLZZNQXZSBK-UHFFFAOYSA-N",
"smiles": "Nc1nc(NCc2ccc(C(=O)O)cc2)nc(NC2Cc3ccccc3C2)n1"
},
"children": [
{
"id": "cmisc009d02ak19ddss9csw2r",
"routeId": "cmisc009c02ag19dd0gujmp6d",
"moleculeId": "omqgigbbr84vxyifnw7m2j95",
"parentId": "cmisc009d02aj19ddxno9f0hb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040072770A1;0101;145919\",\"rsmi\":\"Cl[c:25]1[n:24][c:13]([NH:14][CH:15]2[CH2:16][c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]3[CH2:23]2)[n:12][c:11]([NH:10][CH2:9][c:8]2[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:29][cH:28]2)[n:27]1.[NH3:26]>C1COCCO1.CCOC(C)=O.Cl.N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][NH:10][c:11]2[n:12][c:13]([NH:14][CH:15]3[CH2:16][c:17]4[cH:18][cH:19][cH:20][cH:21][c:22]4[CH2:23]3)[n:24][c:25]([NH2:26])[n:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "omqgigbbr84vxyifnw7m2j95",
"inchikey": "ZRSKCJZDDBRNCN-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CNc2nc(N)nc(NC3Cc4ccccc4C3)n2)cc1"
},
"children": [
{
"id": "cmisc009e02al19ddwzf9cl0p",
"routeId": "cmisc009c02ag19dd0gujmp6d",
"moleculeId": "cm9hqkpfj6wursvtok6279m3",
"parentId": "cmisc009d02ak19ddss9csw2r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040072770A1;0098;145918\",\"rsmi\":\"Cl[c:13]1[n:12][c:11]([NH:10][CH2:9][c:8]2[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:29][cH:28]2)[n:27][c:25]([Cl:26])[n:24]1.[NH2:14][CH:15]1[CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][c:22]2[CH2:23]1>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O.Cl.Cl.N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][NH:10][c:11]2[n:12][c:13]([NH:14][CH:15]3[CH2:16][c:17]4[cH:18][cH:19][cH:20][cH:21][c:22]4[CH2:23]3)[n:24][c:25]([Cl:26])[n:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "cm9hqkpfj6wursvtok6279m3",
"inchikey": "BFIYMUOUENDNRF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CNc2nc(Cl)nc(NC3Cc4ccccc4C3)n2)cc1"
},
"children": [
{
"id": "cmisc009e02an19ddboe09ywt",
"routeId": "cmisc009c02ag19dd0gujmp6d",
"moleculeId": "xwpjhwc183agir4fv02cy25r",
"parentId": "cmisc009e02al19ddwzf9cl0p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040072770A1;0092;145916\",\"rsmi\":\"Cl[c:11]1[n:12][c:13]([Cl:14])[n:15][c:16]([Cl:17])[n:18]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][NH2:10])[cH:19][cH:20]1>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O.Cl.Cl.N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][NH:10][c:11]2[n:12][c:13]([Cl:14])[n:15][c:16]([Cl:17])[n:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "xwpjhwc183agir4fv02cy25r",
"inchikey": "DCAKEZDWADNLJJ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CNc2nc(Cl)nc(Cl)n2)cc1"
},
"children": [
{
"id": "cmisc009e02ap19ddpqx0khk4",
"routeId": "cmisc009c02ag19dd0gujmp6d",
"moleculeId": "nsyx4juryyxdut71uji8ohnz",
"parentId": "cmisc009e02an19ddboe09ywt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nsyx4juryyxdut71uji8ohnz",
"inchikey": "AQBJGAUQEJFPKZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CN)cc1"
},
"children": []
},
{
"id": "cmisc009e02aq19ddrv74t9q4",
"routeId": "cmisc009c02ag19dd0gujmp6d",
"moleculeId": "tch6o8wbdhldr07wrwqy8tob",
"parentId": "cmisc009e02an19ddboe09ywt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tch6o8wbdhldr07wrwqy8tob",
"inchikey": "MGNCLNQXLYJVJD-UHFFFAOYSA-N",
"smiles": "Clc1nc(Cl)nc(Cl)n1"
},
"children": []
}
]
},
{
"id": "cmisc009e02ao19ddmol5vqyz",
"routeId": "cmisc009c02ag19dd0gujmp6d",
"moleculeId": "plpocmkd5t83mrjnyua9tlxl",
"parentId": "cmisc009e02al19ddwzf9cl0p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "plpocmkd5t83mrjnyua9tlxl",
"inchikey": "LMHHFZAXSANGGM-UHFFFAOYSA-N",
"smiles": "NC1Cc2ccccc2C1"
},
"children": []
}
]
},
{
"id": "cmisc009e02am19ddrfuz35k6",
"routeId": "cmisc009c02ag19dd0gujmp6d",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc009d02ak19ddss9csw2r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
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}
]
}
]
}
]
}
}