Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(C(F)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChiKey
JMMFMMPZZVQNCA-UHFFFAOYSA-N
Route Signature
edaa367eb392b9668f649a8f453e8a0a1278ddc0d281da8389bd297fa13b9368
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_aa56827ce5b2f1a1b04e6109",
"signature": "edaa367eb392b9668f649a8f453e8a0a1278ddc0d281da8389bd297fa13b9368",
"contentHash": "e91ed1372397be4996d1a7f8f1b2463b990e448f0118c3edf5d23246ab274da1",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_fb7c1fb0f7c5eb9137094e6d",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06854",
"moleculeId": "sa_22baa8d195f40d3142a4a94a",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(F)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_22baa8d195f40d3142a4a94a",
"inchikey": "JMMFMMPZZVQNCA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(F)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8149",
"routeId": "sa_aa56827ce5b2f1a1b04e6109",
"moleculeId": "sa_22baa8d195f40d3142a4a94a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_22baa8d195f40d3142a4a94a",
"inchikey": "JMMFMMPZZVQNCA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(F)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(C(F)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1",
"reactionStepId": "sa_1c7fdb3bfb5b7e6296f04029",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090203676A1;0258;748258\",\"rsmi\":\"CCN(CC)S(F)(F)[F:13].O[CH:12]([CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:32][CH2:31]1)[CH2:14][N:15]1[CH2:16][CH2:17][N:18]([c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[CH2:29][CH2:30]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH:12]([F:13])[CH2:14][N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1\"},\"mapped_reaction_smiles\":\"CCN(CC)S(F)(F)[F:13].O[CH:12]([CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:32][CH2:31]1)[CH2:14][N:15]1[CH2:16][CH2:17][N:18]([c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[CH2:29][CH2:30]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH:12]([F:13])[CH2:14][N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1\"}",
"reactionStep": {
"id": "sa_1c7fdb3bfb5b7e6296f04029",
"reactionHash": "e99b69784780792905676d7956e9ffbbb2a25ee1455de0f4fdf3d34055c4082b"
},
"children": [
{
"id": "8150",
"routeId": "sa_aa56827ce5b2f1a1b04e6109",
"moleculeId": "sa_ea36804e09a923c015915fb2",
"parentId": "8149",
"isLeaf": true,
"molecule": {
"id": "sa_ea36804e09a923c015915fb2",
"inchikey": "CSJLBAMHHLJAAS-UHFFFAOYSA-N",
"smiles": "CCN(CC)S(F)(F)F"
},
"smiles": "CCN(CC)S(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8151",
"routeId": "sa_aa56827ce5b2f1a1b04e6109",
"moleculeId": "sa_c77609240cc88cda191b782f",
"parentId": "8149",
"isLeaf": false,
"molecule": {
"id": "sa_c77609240cc88cda191b782f",
"inchikey": "YOOVUDWBYFJFFL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(O)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(C(O)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1",
"reactionStepId": "sa_3c65930cd573ac934bc45d76",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090203676A1;0254;748257\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([C:12](=[O:13])[CH2:14][N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1>C1CCOC1.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH:12]([OH:13])[CH2:14][N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([C:12](=[O:13])[CH2:14][N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1>C1CCOC1.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH:12]([OH:13])[CH2:14][N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1\"}",
"reactionStep": {
"id": "sa_3c65930cd573ac934bc45d76",
"reactionHash": "209fa4f5634f3e94d1e0f9090832547df9368a5fb05cf03b55fa88efe67eac09"
},
"children": [
{
"id": "8152",
"routeId": "sa_aa56827ce5b2f1a1b04e6109",
"moleculeId": "sa_34167de3dcbfcc5f37c08213",
"parentId": "8151",
"isLeaf": false,
"molecule": {
"id": "sa_34167de3dcbfcc5f37c08213",
"inchikey": "HQUSPHLMXRTOOF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1",
"reactionStepId": "sa_88637cecec54fbd5b5760d0e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090203676A1;0242;748256\",\"rsmi\":\"Br[CH2:14][C:12]([CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:32][CH2:31]1)=[O:13].[NH:15]1[CH2:16][CH2:17][N:18]([c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[CH2:29][CH2:30]1>CC#N.CCOC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([C:12](=[O:13])[CH2:14][N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1\"},\"mapped_reaction_smiles\":\"Br[CH2:14][C:12]([CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:32][CH2:31]1)=[O:13].[NH:15]1[CH2:16][CH2:17][N:18]([c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[CH2:29][CH2:30]1>CC#N.CCOC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([C:12](=[O:13])[CH2:14][N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1\"}",
"reactionStep": {
"id": "sa_88637cecec54fbd5b5760d0e",
"reactionHash": "10a51a3a9ce17ad9b5fade4aab2cbabcd185d41560ec99fedf8f6ebb861bbae9"
},
"children": [
{
"id": "8153",
"routeId": "sa_aa56827ce5b2f1a1b04e6109",
"moleculeId": "sa_03195c0f394ec92116258112",
"parentId": "8152",
"isLeaf": true,
"molecule": {
"id": "sa_03195c0f394ec92116258112",
"inchikey": "HYRSGTXIVIMOOX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)CBr)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)CBr)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8154",
"routeId": "sa_aa56827ce5b2f1a1b04e6109",
"moleculeId": "sa_66b832c2d0efee5f9ec23ca7",
"parentId": "8152",
"isLeaf": true,
"molecule": {
"id": "sa_66b832c2d0efee5f9ec23ca7",
"inchikey": "KNQFDOLIXOOIGX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(N2CCNCC2)cc1"
},
"smiles": "CS(=O)(=O)c1ccc(N2CCNCC2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
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}
]
}
]
}
]
}
}