Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChiKey
SQJDLYFEJSIHPR-UHFFFAOYSA-N
Route Signature
c0913721c52f6f7cf52bc8564e0640862ae1cd36550d55d2fb86950836a4f2cd
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_163911fdc944ca935d1f9cf3",
"signature": "c0913721c52f6f7cf52bc8564e0640862ae1cd36550d55d2fb86950836a4f2cd",
"contentHash": "c90749e32a15c8e8ad04b1a837fe53fd1d932f08b1f8e8a5c7c9e4d81c545ee4",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_7c6b616386461fb6b4b95163",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-08549",
"moleculeId": "sa_a0038560bcfc406cf171b268",
"smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_a0038560bcfc406cf171b268",
"inchikey": "SQJDLYFEJSIHPR-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3150",
"routeId": "sa_163911fdc944ca935d1f9cf3",
"moleculeId": "sa_a0038560bcfc406cf171b268",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a0038560bcfc406cf171b268",
"inchikey": "SQJDLYFEJSIHPR-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"
},
"smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12",
"reactionStepId": "sa_2a8c1b04c82a6f04bcd887a2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140066434A1;0305;1496818\",\"rsmi\":\"I[c:3]1[c:2]([CH3:1])[cH:39][cH:38][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[c:27]([CH2:28][N:29]3[CH2:30][CH2:31][N:32]([CH3:33])[CH2:34][CH2:35]3)[cH:36][cH:37]2)[cH:15]1.[CH:4]#[C:5][c:6]1[cH:7][n:8][c:9]2[cH:10][cH:11][cH:12][n:13][n:14]12>>[CH3:1][c:2]1[c:3]([C:4]#[C:5][c:6]2[cH:7][n:8][c:9]3[cH:10][cH:11][cH:12][n:13][n:14]23)[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[c:27]([CH2:28][N:29]3[CH2:30][CH2:31][N:32]([CH3:33])[CH2:34][CH2:35]3)[cH:36][cH:37]2)[cH:38][cH:39]1\"},\"mapped_reaction_smiles\":\"I[c:3]1[c:2]([CH3:1])[cH:39][cH:38][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[c:27]([CH2:28][N:29]3[CH2:30][CH2:31][N:32]([CH3:33])[CH2:34][CH2:35]3)[cH:36][cH:37]2)[cH:15]1.[CH:4]#[C:5][c:6]1[cH:7][n:8][c:9]2[cH:10][cH:11][cH:12][n:13][n:14]12>>[CH3:1][c:2]1[c:3]([C:4]#[C:5][c:6]2[cH:7][n:8][c:9]3[cH:10][cH:11][cH:12][n:13][n:14]23)[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[c:27]([CH2:28][N:29]3[CH2:30][CH2:31][N:32]([CH3:33])[CH2:34][CH2:35]3)[cH:36][cH:37]2)[cH:38][cH:39]1\"}",
"reactionStep": {
"id": "sa_2a8c1b04c82a6f04bcd887a2",
"reactionHash": "36b579345315ecaae87fd72d9ef338aedd2a2b40df1dfe124b123ddc85206637"
},
"children": [
{
"id": "3151",
"routeId": "sa_163911fdc944ca935d1f9cf3",
"moleculeId": "sa_942ed42f30b66e38b19842de",
"parentId": "3150",
"isLeaf": false,
"molecule": {
"id": "sa_942ed42f30b66e38b19842de",
"inchikey": "IRMIZKUDLZDCTM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1I"
},
"smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1I",
"reactionStepId": "sa_66023934e7ef771a94c1062f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140066434A1;0306;1496819\",\"rsmi\":\"O[C:8](=[O:9])[c:10]1[cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[c:17]([CH2:18][N:19]2[CH2:20][CH2:21][N:22]([CH3:23])[CH2:24][CH2:25]2)[cH:26][cH:27]1.[CH3:1][c:2]1[c:3]([I:4])[cH:5][c:6]([NH2:7])[cH:28][cH:29]1>CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.ClCCl.O.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([I:4])[cH:5][c:6]([NH:7][C:8](=[O:9])[c:10]2[cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[c:17]([CH2:18][N:19]3[CH2:20][CH2:21][N:22]([CH3:23])[CH2:24][CH2:25]3)[cH:26][cH:27]2)[cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"O[C:8](=[O:9])[c:10]1[cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[c:17]([CH2:18][N:19]2[CH2:20][CH2:21][N:22]([CH3:23])[CH2:24][CH2:25]2)[cH:26][cH:27]1.[CH3:1][c:2]1[c:3]([I:4])[cH:5][c:6]([NH2:7])[cH:28][cH:29]1>CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.ClCCl.O.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([I:4])[cH:5][c:6]([NH:7][C:8](=[O:9])[c:10]2[cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[c:17]([CH2:18][N:19]3[CH2:20][CH2:21][N:22]([CH3:23])[CH2:24][CH2:25]3)[cH:26][cH:27]2)[cH:28][cH:29]1\"}",
"reactionStep": {
"id": "sa_66023934e7ef771a94c1062f",
"reactionHash": "224b1aa79355a1b2bdac8541e3988b99bb4eefa044ae965f058ae29315ae8908"
},
"children": [
{
"id": "3152",
"routeId": "sa_163911fdc944ca935d1f9cf3",
"moleculeId": "sa_6777df156af8a7a7204d9f69",
"parentId": "3151",
"isLeaf": true,
"molecule": {
"id": "sa_6777df156af8a7a7204d9f69",
"inchikey": "RRUDMHNAMZFNEK-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)cc1I"
},
"smiles": "Cc1ccc(N)cc1I",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3153",
"routeId": "sa_163911fdc944ca935d1f9cf3",
"moleculeId": "sa_2023cffe24f73b58dda5ab8d",
"parentId": "3151",
"isLeaf": true,
"molecule": {
"id": "sa_2023cffe24f73b58dda5ab8d",
"inchikey": "ZCQQMOIFWQOICM-UHFFFAOYSA-N",
"smiles": "CN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1"
},
"smiles": "CN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3154",
"routeId": "sa_163911fdc944ca935d1f9cf3",
"moleculeId": "sa_b9cc58c777cce9223706862c",
"parentId": "3150",
"isLeaf": false,
"molecule": {
"id": "sa_b9cc58c777cce9223706862c",
"inchikey": "VYOHSFQVMLAURO-UHFFFAOYSA-N",
"smiles": "C#Cc1cnc2cccnn12"
},
"smiles": "C#Cc1cnc2cccnn12",
"reactionStepId": "sa_b64cd5eac9f7f7da50d6cbc8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140066434A1;0297;1496815\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][n:5][c:6]2[cH:7][cH:8][cH:9][n:10][n:11]12>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH:1]#[C:2][c:3]1[cH:4][n:5][c:6]2[cH:7][cH:8][cH:9][n:10][n:11]12\"},\"mapped_reaction_smiles\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][n:5][c:6]2[cH:7][cH:8][cH:9][n:10][n:11]12>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH:1]#[C:2][c:3]1[cH:4][n:5][c:6]2[cH:7][cH:8][cH:9][n:10][n:11]12\"}",
"reactionStep": {
"id": "sa_b64cd5eac9f7f7da50d6cbc8",
"reactionHash": "fc2ad078cecad017404549593fa2151995af4a2fce05756b3fa4135cdfaa6251"
},
"children": [
{
"id": "3155",
"routeId": "sa_163911fdc944ca935d1f9cf3",
"moleculeId": "sa_856a40dd76109aeba12b7c24",
"parentId": "3154",
"isLeaf": true,
"molecule": {
"id": "sa_856a40dd76109aeba12b7c24",
"inchikey": "AUMLXDLZHWMUCA-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#Cc1cnc2cccnn12"
},
"smiles": "C[Si](C)(C)C#Cc1cnc2cccnn12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}