Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)N1CC[C@@H](Oc2ccc(-c3cccn4nc(NC(=O)C5CC5)cc34)cc2)C1
InChiKey
KYZJUTKZOKDMTA-GOSISDBHSA-N
Route Content Hash
c8ae1774d6ae207fe9919d2c074fdc6cdcd279f6bb049c1b3abb9143094a48eb
Route Signature
237ba19250e9da3e56a8966bf33df7db68d7012eb0df5196b9f3805400cb8dd8
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx2p01jozfdd23gli2t3",
"signature": "237ba19250e9da3e56a8966bf33df7db68d7012eb0df5196b9f3805400cb8dd8",
"contentHash": "c8ae1774d6ae207fe9919d2c074fdc6cdcd279f6bb049c1b3abb9143094a48eb",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzx2p01jnzfddo1uomiwl",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00701",
"moleculeId": "o288ki897ays9jaiiuv4jd09",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "o288ki897ays9jaiiuv4jd09",
"inchikey": "KYZJUTKZOKDMTA-GOSISDBHSA-N",
"smiles": "CS(=O)(=O)N1CC[C@@H](Oc2ccc(-c3cccn4nc(NC(=O)C5CC5)cc34)cc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx2q01jpzfddut45m5da",
"routeId": "cmisbzx2p01jozfdd23gli2t3",
"moleculeId": "o288ki897ays9jaiiuv4jd09",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140051677A1;0395;1490000\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH:5]1[CH2:6][CH2:7][C@@H:8]([O:9][c:10]2[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][n:18]4[n:19][c:20]([NH:21][C:22](=[O:23])[CH:24]5[CH2:25][CH2:26]5)[cH:27][c:28]34)[cH:29][cH:30]2)[CH2:31]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[N:5]1[CH2:6][CH2:7][C@@H:8]([O:9][c:10]2[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][n:18]4[n:19][c:20]([NH:21][C:22](=[O:23])[CH:24]5[CH2:25][CH2:26]5)[cH:27][c:28]34)[cH:29][cH:30]2)[CH2:31]1\"}",
"molecule": {
"id": "o288ki897ays9jaiiuv4jd09",
"inchikey": "KYZJUTKZOKDMTA-GOSISDBHSA-N",
"smiles": "CS(=O)(=O)N1CC[C@@H](Oc2ccc(-c3cccn4nc(NC(=O)C5CC5)cc34)cc2)C1"
},
"children": [
{
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"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
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"isLeaf": true,
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"molecule": {
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"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
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"template": null,
"metadata": "{\"ID\":\"US20140051677A1;0394;1489999\",\"rsmi\":\"CC(C)(C)OC(=O)[N:19]1[CH2:18][CH2:17][C@@H:16]([O:15][c:14]2[cH:13][cH:12][c:11](-[c:10]3[cH:9][cH:8][cH:7][n:6]4[n:5][c:4]([NH:3][C:2](=[O:1])[CH:25]5[CH2:26][CH2:27]5)[cH:24][c:23]43)[cH:22][cH:21]2)[CH2:20]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([NH:3][c:4]1[n:5][n:6]2[cH:7][cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([O:15][C@@H:16]4[CH2:17][CH2:18][NH:19][CH2:20]4)[cH:21][cH:22]3)[c:23]2[cH:24]1)[CH:25]1[CH2:26][CH2:27]1\"}",
"molecule": {
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"inchikey": "AEYLZACNTAZLDS-QGZVFWFLSA-N",
"smiles": "O=C(Nc1cc2c(-c3ccc(O[C@@H]4CCNC4)cc3)cccn2n1)C1CC1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20140051677A1;0393;1489998\",\"rsmi\":\"Br[c:17]1[cH:18][cH:19][cH:20][n:21]2[n:22][c:23]([NH:24][C:25](=[O:26])[CH:27]3[CH2:28][CH2:29]3)[cH:30][c:31]12.CC1(C)OB([c:16]2[cH:15][cH:14][c:13]([O:12][C@@H:11]3[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:34]3)[cH:33][cH:32]2)OC1(C)C>C1COCCO1.O.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C@@H:11]([O:12][c:13]2[cH:14][cH:15][c:16](-[c:17]3[cH:18][cH:19][cH:20][n:21]4[n:22][c:23]([NH:24][C:25](=[O:26])[CH:27]5[CH2:28][CH2:29]5)[cH:30][c:31]34)[cH:32][cH:33]2)[CH2:34]1\"}",
"molecule": {
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"inchikey": "RMUMCXQRIKCFNW-HXUWFJFHSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3cccn4nc(NC(=O)C5CC5)cc34)cc2)C1"
},
"children": [
{
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"routeId": "cmisbzx2p01jozfdd23gli2t3",
"moleculeId": "dffwy50ch43flqd8gz0c48gh",
"parentId": "cmisbzx2q01jszfddfgpltju1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140051677A1;0392;1489997\",\"rsmi\":\"CS(=O)(=O)O[C@H:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:28]1.[OH:12][c:13]1[cH:14][cH:15][c:16]([B:17]2[O:18][C:19]([CH3:20])([CH3:21])[C:22]([CH3:23])([CH3:24])[O:25]2)[cH:26][cH:27]1>CN(C)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][C@@H:11]([O:12][c:13]2[cH:14][cH:15][c:16]([B:17]3[O:18][C:19]([CH3:20])([CH3:21])[C:22]([CH3:23])([CH3:24])[O:25]3)[cH:26][cH:27]2)[CH2:28]1\"}",
"molecule": {
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"inchikey": "SGHPXNIINLLSMV-QGZVFWFLSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20140051677A1;0391;1489996\",\"rsmi\":\"Cl[S:13]([CH3:14])(=[O:15])=[O:16].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C@H:11]([OH:12])[CH2:17]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C@H:11]([O:12][S:13]([CH3:14])(=[O:15])=[O:16])[CH2:17]1\"}",
"molecule": {
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"inchikey": "KWQRKOSMSFLBTJ-QMMMGPOBSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)C1"
},
"children": [
{
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{
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{
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{
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"metadata": "{\"ID\":\"US20140051677A1;0295;1489971\",\"rsmi\":\"Cl[C:2](=[O:1])[CH:14]1[CH2:15][CH2:16]1.[NH2:3][c:4]1[n:5][n:6]2[cH:7][cH:8][cH:9][c:10]([Br:11])[c:12]2[cH:13]1>CC#N.CCN(CC)CC>[O:1]=[C:2]([NH:3][c:4]1[n:5][n:6]2[cH:7][cH:8][cH:9][c:10]([Br:11])[c:12]2[cH:13]1)[CH:14]1[CH2:15][CH2:16]1\"}",
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{
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}
]
}
]
}
}