Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3cccs3)c2)c1)c1ccccc1
InChiKey
XDAGGRNONVQTNC-UMSFTDKQSA-N
Route Signature
02d21385d6ca405ba0735f23e04e9ba6c54bbe3c9289aa72335fa04f1a8b4b74
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_052049fb1bc499987dcb77d0",
"signature": "02d21385d6ca405ba0735f23e04e9ba6c54bbe3c9289aa72335fa04f1a8b4b74",
"contentHash": "9d7cae6977a1c7c6a6c6acf9661fe74876d9eb4eac9ef3dab0636b3c1aced41e",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_437481fbad26e44ed86ae8ed",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-09751",
"moleculeId": "sa_a5f65ef25b97f601cc2c346b",
"smiles": "C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3cccs3)c2)c1)c1ccccc1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_a5f65ef25b97f601cc2c346b",
"inchikey": "XDAGGRNONVQTNC-UMSFTDKQSA-N",
"smiles": "C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3cccs3)c2)c1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12070",
"routeId": "sa_052049fb1bc499987dcb77d0",
"moleculeId": "sa_a5f65ef25b97f601cc2c346b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a5f65ef25b97f601cc2c346b",
"inchikey": "XDAGGRNONVQTNC-UMSFTDKQSA-N",
"smiles": "C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3cccs3)c2)c1)c1ccccc1"
},
"smiles": "C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3cccs3)c2)c1)c1ccccc1",
"reactionStepId": "sa_236f6f2e57377735605c2c3f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120207810A1;0195;1254707\",\"rsmi\":\"Br[c:11]1[cH:10][n:9][cH:8][c:7]([C:5]([N:4]=[S@@:2]([CH3:1])(=[O:3])[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)=[O:6])[cH:28]1.[CH:12]#[C:13][c:14]1[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][cH:22][cH:23][s:24]2)[cH:25][cH:26][cH:27]1>>[CH3:1][S@@:2](=[O:3])(=[N:4][C:5](=[O:6])[c:7]1[cH:8][n:9][cH:10][c:11]([C:12]#[C:13][c:14]2[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]3[cH:21][cH:22][cH:23][s:24]3)[cH:25][cH:26][cH:27]2)[cH:28]1)[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1\"},\"mapped_reaction_smiles\":\"Br[c:11]1[cH:10][n:9][cH:8][c:7]([C:5]([N:4]=[S@@:2]([CH3:1])(=[O:3])[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)=[O:6])[cH:28]1.[CH:12]#[C:13][c:14]1[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][cH:22][cH:23][s:24]2)[cH:25][cH:26][cH:27]1>>[CH3:1][S@@:2](=[O:3])(=[N:4][C:5](=[O:6])[c:7]1[cH:8][n:9][cH:10][c:11]([C:12]#[C:13][c:14]2[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]3[cH:21][cH:22][cH:23][s:24]3)[cH:25][cH:26][cH:27]2)[cH:28]1)[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1\"}",
"reactionStep": {
"id": "sa_236f6f2e57377735605c2c3f",
"reactionHash": "f84300fb28dcdfae4e510cdc999565cdc906a048f62a4f875e654727930bdcae"
},
"children": [
{
"id": "12071",
"routeId": "sa_052049fb1bc499987dcb77d0",
"moleculeId": "sa_da56c4c13357dbe195b4a547",
"parentId": "12070",
"isLeaf": false,
"molecule": {
"id": "sa_da56c4c13357dbe195b4a547",
"inchikey": "DMJANKBAFHSGNO-UHFFFAOYSA-N",
"smiles": "C#Cc1cccc(NC(=O)c2cccs2)c1"
},
"smiles": "C#Cc1cccc(NC(=O)c2cccs2)c1",
"reactionStepId": "sa_1be0d902287a3842f2b01796",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120207810A1;0194;1254706\",\"rsmi\":\"Cl[C:9](=[O:10])[c:11]1[cH:12][cH:13][cH:14][s:15]1.[CH:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:16]1>C1CCOC1.CCN(CC)CC>[CH:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[cH:12][cH:13][cH:14][s:15]2)[cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[C:9](=[O:10])[c:11]1[cH:12][cH:13][cH:14][s:15]1.[CH:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:16]1>C1CCOC1.CCN(CC)CC>[CH:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[cH:12][cH:13][cH:14][s:15]2)[cH:16]1\"}",
"reactionStep": {
"id": "sa_1be0d902287a3842f2b01796",
"reactionHash": "435332442fe6b72d7351caaeebdab7addcae5e32d97a9ff082d4a514aa015610"
},
"children": [
{
"id": "12072",
"routeId": "sa_052049fb1bc499987dcb77d0",
"moleculeId": "sa_8c445d9cf27dba67d86b6886",
"parentId": "12071",
"isLeaf": true,
"molecule": {
"id": "sa_8c445d9cf27dba67d86b6886",
"inchikey": "NNKQLUVBPJEUOR-UHFFFAOYSA-N",
"smiles": "C#Cc1cccc(N)c1"
},
"smiles": "C#Cc1cccc(N)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12073",
"routeId": "sa_052049fb1bc499987dcb77d0",
"moleculeId": "sa_cbff2066b2b1392ee07416e8",
"parentId": "12071",
"isLeaf": true,
"molecule": {
"id": "sa_cbff2066b2b1392ee07416e8",
"inchikey": "QIQITDHWZYEEPA-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cccs1"
},
"smiles": "O=C(Cl)c1cccs1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "12074",
"routeId": "sa_052049fb1bc499987dcb77d0",
"moleculeId": "sa_c8c7b8a5f6c7d9999e0537fc",
"parentId": "12070",
"isLeaf": false,
"molecule": {
"id": "sa_c8c7b8a5f6c7d9999e0537fc",
"inchikey": "PWOTYFZDXNEWDX-IBGZPJMESA-N",
"smiles": "C[S@@](=O)(=NC(=O)c1cncc(Br)c1)c1ccccc1"
},
"smiles": "C[S@@](=O)(=NC(=O)c1cncc(Br)c1)c1ccccc1",
"reactionStepId": "sa_c15a81a2800a92e1eca7e815",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120207810A1;0160;1254672\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[cH:8][n:9][cH:10][c:11]([Br:12])[cH:13]1.[CH3:1][S@@:2](=[O:3])(=[NH:4])[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][S@@:2](=[O:3])(=[N:4][C:5](=[O:6])[c:7]1[cH:8][n:9][cH:10][c:11]([Br:12])[cH:13]1)[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"O[C:5](=[O:6])[c:7]1[cH:8][n:9][cH:10][c:11]([Br:12])[cH:13]1.[CH3:1][S@@:2](=[O:3])(=[NH:4])[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][S@@:2](=[O:3])(=[N:4][C:5](=[O:6])[c:7]1[cH:8][n:9][cH:10][c:11]([Br:12])[cH:13]1)[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_c15a81a2800a92e1eca7e815",
"reactionHash": "96643b1da7d88d3a237a37c5931af2291b7c75490b72db4792c35f72830d0356"
},
"children": [
{
"id": "12075",
"routeId": "sa_052049fb1bc499987dcb77d0",
"moleculeId": "sa_c88b1336c6c7084c4a5220fb",
"parentId": "12074",
"isLeaf": true,
"molecule": {
"id": "sa_c88b1336c6c7084c4a5220fb",
"inchikey": "FQIUCPGDKPXSLL-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cncc(Br)c1"
},
"smiles": "O=C(O)c1cncc(Br)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12076",
"routeId": "sa_052049fb1bc499987dcb77d0",
"moleculeId": "sa_7c681b2a724be1ffbaf5dc6d",
"parentId": "12074",
"isLeaf": true,
"molecule": {
"id": "sa_7c681b2a724be1ffbaf5dc6d",
"inchikey": "YFYIDTVGWCYSEO-JTQLQIEISA-N",
"smiles": "C[S@](=N)(=O)c1ccccc1"
},
"smiles": "C[S@](=N)(=O)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}