Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Fc1ccc(-c2cnc(N3CCN(c4ncnc5[nH]ncc45)CC3)[nH]2)cc1C(F)(F)F
InChiKey
ILJNFJDMGAQKEL-UHFFFAOYSA-N
Route Signature
962ee11a99868022b2ecf7994b9807085df036b13190709289bc563fae1e7333
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_31f3471da01fbf3cfe0ea3f9",
"signature": "962ee11a99868022b2ecf7994b9807085df036b13190709289bc563fae1e7333",
"contentHash": "9334b9e035d4f70309b3f3ea31045bb45ed904b1d5d837420b82ec1bf697bcd7",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_90e1240b7d2b862bed903407",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-09791",
"moleculeId": "sa_3107ae8bc1be18118f152f5e",
"smiles": "Fc1ccc(-c2cnc(N3CCN(c4ncnc5[nH]ncc45)CC3)[nH]2)cc1C(F)(F)F",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_3107ae8bc1be18118f152f5e",
"inchikey": "ILJNFJDMGAQKEL-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cnc(N3CCN(c4ncnc5[nH]ncc45)CC3)[nH]2)cc1C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12077",
"routeId": "sa_31f3471da01fbf3cfe0ea3f9",
"moleculeId": "sa_3107ae8bc1be18118f152f5e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3107ae8bc1be18118f152f5e",
"inchikey": "ILJNFJDMGAQKEL-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cnc(N3CCN(c4ncnc5[nH]ncc45)CC3)[nH]2)cc1C(F)(F)F"
},
"smiles": "Fc1ccc(-c2cnc(N3CCN(c4ncnc5[nH]ncc45)CC3)[nH]2)cc1C(F)(F)F",
"reactionStepId": "sa_68169f9f597124be7e070077",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120071490A1;0216;1193680\",\"rsmi\":\"Cl[c:18]1[c:19]2[cH:20][n:21][nH:22][c:23]2[n:24][cH:25][n:26]1.[F:1][c:2]1[c:3]([C:4]([F:5])([F:6])[F:7])[cH:8][c:9](-[c:10]2[cH:11][n:12][c:13]([N:14]3[CH2:15][CH2:16][NH:17][CH2:27][CH2:28]3)[nH:29]2)[cH:30][cH:31]1>CC(C)O.CCN(C(C)C)C(C)C>[F:1][c:2]1[c:3]([C:4]([F:5])([F:6])[F:7])[cH:8][c:9](-[c:10]2[cH:11][n:12][c:13]([N:14]3[CH2:15][CH2:16][N:17]([c:18]4[c:19]5[cH:20][n:21][nH:22][c:23]5[n:24][cH:25][n:26]4)[CH2:27][CH2:28]3)[nH:29]2)[cH:30][cH:31]1\"},\"mapped_reaction_smiles\":\"Cl[c:18]1[c:19]2[cH:20][n:21][nH:22][c:23]2[n:24][cH:25][n:26]1.[F:1][c:2]1[c:3]([C:4]([F:5])([F:6])[F:7])[cH:8][c:9](-[c:10]2[cH:11][n:12][c:13]([N:14]3[CH2:15][CH2:16][NH:17][CH2:27][CH2:28]3)[nH:29]2)[cH:30][cH:31]1>CC(C)O.CCN(C(C)C)C(C)C>[F:1][c:2]1[c:3]([C:4]([F:5])([F:6])[F:7])[cH:8][c:9](-[c:10]2[cH:11][n:12][c:13]([N:14]3[CH2:15][CH2:16][N:17]([c:18]4[c:19]5[cH:20][n:21][nH:22][c:23]5[n:24][cH:25][n:26]4)[CH2:27][CH2:28]3)[nH:29]2)[cH:30][cH:31]1\"}",
"reactionStep": {
"id": "sa_68169f9f597124be7e070077",
"reactionHash": "3f3e25e323f212a4487630edb8950e878808178151f9ff267f163f8bd2c48999"
},
"children": [
{
"id": "12078",
"routeId": "sa_31f3471da01fbf3cfe0ea3f9",
"moleculeId": "sa_909fca5964973ce227320d7f",
"parentId": "12077",
"isLeaf": false,
"molecule": {
"id": "sa_909fca5964973ce227320d7f",
"inchikey": "UWOZLJXODNPKOQ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cnc(N3CCNCC3)[nH]2)cc1C(F)(F)F"
},
"smiles": "Fc1ccc(-c2cnc(N3CCNCC3)[nH]2)cc1C(F)(F)F",
"reactionStepId": "sa_4d9ef43e56556f19d3254b1a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120071490A1;0172;1193658\",\"rsmi\":\"c1ccc(C[N:17]2[CH2:16][CH2:15][N:14]([c:13]3[n:12][cH:11][c:10](-[c:9]4[cH:8][c:3]([C:4]([F:5])([F:6])[F:7])[c:2]([F:1])[cH:22][cH:21]4)[nH:20]3)[CH2:19][CH2:18]2)cc1>CO.O=CO.N.O.O.[Pd+2]>[F:1][c:2]1[c:3]([C:4]([F:5])([F:6])[F:7])[cH:8][c:9](-[c:10]2[cH:11][n:12][c:13]([N:14]3[CH2:15][CH2:16][NH:17][CH2:18][CH2:19]3)[nH:20]2)[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"c1ccc(C[N:17]2[CH2:16][CH2:15][N:14]([c:13]3[n:12][cH:11][c:10](-[c:9]4[cH:8][c:3]([C:4]([F:5])([F:6])[F:7])[c:2]([F:1])[cH:22][cH:21]4)[nH:20]3)[CH2:19][CH2:18]2)cc1>CO.O=CO.N.O.O.[Pd+2]>[F:1][c:2]1[c:3]([C:4]([F:5])([F:6])[F:7])[cH:8][c:9](-[c:10]2[cH:11][n:12][c:13]([N:14]3[CH2:15][CH2:16][NH:17][CH2:18][CH2:19]3)[nH:20]2)[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_4d9ef43e56556f19d3254b1a",
"reactionHash": "cd850a173c57e789de4e62085ff339ce4bb75d49a64ca3ab216d7a01e5cd66a8"
},
"children": [
{
"id": "12079",
"routeId": "sa_31f3471da01fbf3cfe0ea3f9",
"moleculeId": "sa_70f46dfdcd29fa5a648ada0f",
"parentId": "12078",
"isLeaf": true,
"molecule": {
"id": "sa_70f46dfdcd29fa5a648ada0f",
"inchikey": "QGXZULREAJULRP-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cnc(N3CCN(Cc4ccccc4)CC3)[nH]2)cc1C(F)(F)F"
},
"smiles": "Fc1ccc(-c2cnc(N3CCN(Cc4ccccc4)CC3)[nH]2)cc1C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "12080",
"routeId": "sa_31f3471da01fbf3cfe0ea3f9",
"moleculeId": "sa_a7e5a3df35b55c62e61234d3",
"parentId": "12077",
"isLeaf": false,
"molecule": {
"id": "sa_a7e5a3df35b55c62e61234d3",
"inchikey": "YMXQUFUYCADCFL-UHFFFAOYSA-N",
"smiles": "Clc1ncnc2[nH]ncc12"
},
"smiles": "Clc1ncnc2[nH]ncc12",
"reactionStepId": "sa_d41caaa6788012be9b744660",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120071490A1;0182;1193662\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:1].O=[c:2]1[c:3]2[cH:4][n:5][nH:6][c:7]2[n:8][cH:9][nH:10]1>CCN(C(C)C)C(C)C.Cc1ccccc1>[Cl:1][c:2]1[c:3]2[cH:4][n:5][nH:6][c:7]2[n:8][cH:9][n:10]1\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:1].O=[c:2]1[c:3]2[cH:4][n:5][nH:6][c:7]2[n:8][cH:9][nH:10]1>CCN(C(C)C)C(C)C.Cc1ccccc1>[Cl:1][c:2]1[c:3]2[cH:4][n:5][nH:6][c:7]2[n:8][cH:9][n:10]1\"}",
"reactionStep": {
"id": "sa_d41caaa6788012be9b744660",
"reactionHash": "a2588b3569e6752db97695559ee7c6b6b5c8cb79fc9c5651f336b1ebadc76d9c"
},
"children": [
{
"id": "12081",
"routeId": "sa_31f3471da01fbf3cfe0ea3f9",
"moleculeId": "sa_2ad58ddf842315397a11966b",
"parentId": "12080",
"isLeaf": true,
"molecule": {
"id": "sa_2ad58ddf842315397a11966b",
"inchikey": "OFCNXPDARWKPPY-UHFFFAOYSA-N",
"smiles": "Oc1ncnc2n[nH]cc12"
},
"smiles": "O=c1[nH]cnc2[nH]ncc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12082",
"routeId": "sa_31f3471da01fbf3cfe0ea3f9",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "12080",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}