Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cccc(N2CCN(C(=O)c3cc[nH]c3-c3ccccc3)CC2)c1
InChiKey
RYUWWELMYPXZKJ-UHFFFAOYSA-N
Route Signature
a8b59cd7ec6f8d9244a01a672d0ec2ccba683cb2951e39e61594f222a485a513
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_db3579317f7ae41b48469082",
"signature": "a8b59cd7ec6f8d9244a01a672d0ec2ccba683cb2951e39e61594f222a485a513",
"contentHash": "e06f5d73c0ccecd330c77af274ecfc968f6d74cbbfe65f07cd252875ef5950b4",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_0c69804486fbe3bbb1844474",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-07603",
"moleculeId": "sa_2a62c5c3a2815258a1691477",
"smiles": "N#Cc1cccc(N2CCN(C(=O)c3cc[nH]c3-c3ccccc3)CC2)c1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_2a62c5c3a2815258a1691477",
"inchikey": "RYUWWELMYPXZKJ-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(N2CCN(C(=O)c3cc[nH]c3-c3ccccc3)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11768",
"routeId": "sa_db3579317f7ae41b48469082",
"moleculeId": "sa_2a62c5c3a2815258a1691477",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2a62c5c3a2815258a1691477",
"inchikey": "RYUWWELMYPXZKJ-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(N2CCN(C(=O)c3cc[nH]c3-c3ccccc3)CC2)c1"
},
"smiles": "N#Cc1cccc(N2CCN(C(=O)c3cc[nH]c3-c3ccccc3)CC2)c1",
"reactionStepId": "sa_5d40fb4bbfaa9f284d6b8aa6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050014765A1;0365;221385\",\"rsmi\":\"O[C:10](=[O:11])[c:12]1[c:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[nH:20][cH:21][cH:22]1.[N:1]#[C:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][NH:9][CH2:23][CH2:24]2)[cH:25][cH:26][cH:27]1>CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.Cl.Cl.ClCCl.O.On1nnc2ccccc21>[N:1]#[C:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][N:9]([C:10](=[O:11])[c:12]3[c:13](-[c:14]4[cH:15][cH:16][cH:17][cH:18][cH:19]4)[nH:20][cH:21][cH:22]3)[CH2:23][CH2:24]2)[cH:25][cH:26][cH:27]1\"},\"mapped_reaction_smiles\":\"O[C:10](=[O:11])[c:12]1[c:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[nH:20][cH:21][cH:22]1.[N:1]#[C:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][NH:9][CH2:23][CH2:24]2)[cH:25][cH:26][cH:27]1>CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.Cl.Cl.ClCCl.O.On1nnc2ccccc21>[N:1]#[C:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][N:9]([C:10](=[O:11])[c:12]3[c:13](-[c:14]4[cH:15][cH:16][cH:17][cH:18][cH:19]4)[nH:20][cH:21][cH:22]3)[CH2:23][CH2:24]2)[cH:25][cH:26][cH:27]1\"}",
"reactionStep": {
"id": "sa_5d40fb4bbfaa9f284d6b8aa6",
"reactionHash": "a1e709bd110a79a9c4428717f05fe710af58aa44a8b875c8799b372ddb2b083c"
},
"children": [
{
"id": "11769",
"routeId": "sa_db3579317f7ae41b48469082",
"moleculeId": "sa_1e9da9fc73e2e4847c9ea89c",
"parentId": "11768",
"isLeaf": false,
"molecule": {
"id": "sa_1e9da9fc73e2e4847c9ea89c",
"inchikey": "LJUHEEFEADORHV-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(N2CCNCC2)c1"
},
"smiles": "N#Cc1cccc(N2CCNCC2)c1",
"reactionStepId": "sa_b89e0d6ec6fe3e2389967645",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050014765A1;0359;221382\",\"rsmi\":\"CC(C)(C)OC(=O)[N:9]1[CH2:8][CH2:7][N:6]([c:5]2[cH:4][c:3]([C:2]#[N:1])[cH:14][cH:13][cH:12]2)[CH2:11][CH2:10]1>C1COCCO1.Cl>[N:1]#[C:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][NH:9][CH2:10][CH2:11]2)[cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:9]1[CH2:8][CH2:7][N:6]([c:5]2[cH:4][c:3]([C:2]#[N:1])[cH:14][cH:13][cH:12]2)[CH2:11][CH2:10]1>C1COCCO1.Cl>[N:1]#[C:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][NH:9][CH2:10][CH2:11]2)[cH:12][cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_b89e0d6ec6fe3e2389967645",
"reactionHash": "68ec51669f00cefb2cc43ef3d2aa42125eca31246eedc25cfd87f63c07deed03"
},
"children": [
{
"id": "11770",
"routeId": "sa_db3579317f7ae41b48469082",
"moleculeId": "sa_67e0054bc24183e7413fc448",
"parentId": "11769",
"isLeaf": true,
"molecule": {
"id": "sa_67e0054bc24183e7413fc448",
"inchikey": "CAHGMTOVXFIRAF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cccc(C#N)c2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cccc(C#N)c2)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11771",
"routeId": "sa_db3579317f7ae41b48469082",
"moleculeId": "sa_1d2f95ebdafbd3dab0f5a734",
"parentId": "11768",
"isLeaf": false,
"molecule": {
"id": "sa_1d2f95ebdafbd3dab0f5a734",
"inchikey": "OEUUDKWBUGDTGL-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc[nH]c1-c1ccccc1"
},
"smiles": "O=C(O)c1cc[nH]c1-c1ccccc1",
"reactionStepId": "sa_28989defd4c367e7eb3ca806",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050014765A1;0139;221339\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[nH:12][cH:13][cH:14]1>CCO.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[nH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[c:4]1[c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[nH:12][cH:13][cH:14]1>CCO.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[nH:12][cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_28989defd4c367e7eb3ca806",
"reactionHash": "0278126f4d1eb1975a746a3f8deb7951267f22e1bf5206d562332d237a13d2b8"
},
"children": [
{
"id": "11772",
"routeId": "sa_db3579317f7ae41b48469082",
"moleculeId": "sa_4c1340af1f1262e692fdf0d8",
"parentId": "11771",
"isLeaf": true,
"molecule": {
"id": "sa_4c1340af1f1262e692fdf0d8",
"inchikey": "JXBFCSVZYAPKSV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc[nH]c1-c1ccccc1"
},
"smiles": "CCOC(=O)c1cc[nH]c1-c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}