Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cc(C2=CCN(C(=O)CC#N)CC2)ccc1N(C)c1cc2c(cn1)ncn2C
InChiKey
KBCKVMLYCUIWQY-UHFFFAOYSA-N
Route Content Hash
c2696c964d2a56252d8623a08acb72d5ac9ddd3b72dc3ca724a3b107939f3bc0
Route Signature
5dc97cf95f1800bf14ac03beecaf4b7d19f0a16bc16f51e2a7399effd06dff61
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": "cmisbzx2701hkzfddrmsy1itu",
"signature": "5dc97cf95f1800bf14ac03beecaf4b7d19f0a16bc16f51e2a7399effd06dff61",
"contentHash": "c2696c964d2a56252d8623a08acb72d5ac9ddd3b72dc3ca724a3b107939f3bc0",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzx2701hjzfddoy0d4qav",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01195",
"moleculeId": "myahvq2cax4zvmdklkub4ggc",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "myahvq2cax4zvmdklkub4ggc",
"inchikey": "KBCKVMLYCUIWQY-UHFFFAOYSA-N",
"smiles": "CCc1cc(C2=CCN(C(=O)CC#N)CC2)ccc1N(C)c1cc2c(cn1)ncn2C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx2801hlzfddhsccjhoi",
"routeId": "cmisbzx2701hkzfddrmsy1itu",
"moleculeId": "myahvq2cax4zvmdklkub4ggc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130217722A1;0182;1411963\",\"rsmi\":\"O[C:24](=[O:25])[CH2:26][C:27]#[N:28].[CH3:1][CH2:2][c:3]1[c:4]([N:5]([CH3:6])[c:7]2[cH:8][c:9]3[c:10]([cH:11][n:12]2)[n:13][cH:14][n:15]3[CH3:16])[cH:17][cH:18][c:19]([C:20]2=[CH:21][CH2:22][NH:23][CH2:29][CH2:30]2)[cH:31]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F.O>[CH3:1][CH2:2][c:3]1[c:4]([N:5]([CH3:6])[c:7]2[cH:8][c:9]3[c:10]([cH:11][n:12]2)[n:13][cH:14][n:15]3[CH3:16])[cH:17][cH:18][c:19]([C:20]2=[CH:21][CH2:22][N:23]([C:24](=[O:25])[CH2:26][C:27]#[N:28])[CH2:29][CH2:30]2)[cH:31]1\"}",
"molecule": {
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"inchikey": "KBCKVMLYCUIWQY-UHFFFAOYSA-N",
"smiles": "CCc1cc(C2=CCN(C(=O)CC#N)CC2)ccc1N(C)c1cc2c(cn1)ncn2C"
},
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"metadata": "{\"ID\":\"US20130217722A1;0170;1411959\",\"rsmi\":\"CC(C)(C)OC(=O)[N:23]1[CH2:22][CH:21]=[C:20]([c:19]2[cH:18][cH:17][c:4]([N:5]([CH3:6])[c:7]3[cH:8][c:9]4[c:10]([cH:11][n:12]3)[n:13][cH:14][n:15]4[CH3:16])[c:3]([CH2:2][CH3:1])[cH:26]2)[CH2:25][CH2:24]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][c:3]1[c:4]([N:5]([CH3:6])[c:7]2[cH:8][c:9]3[c:10]([cH:11][n:12]2)[n:13][cH:14][n:15]3[CH3:16])[cH:17][cH:18][c:19]([C:20]2=[CH:21][CH2:22][NH:23][CH2:24][CH2:25]2)[cH:26]1\"}",
"molecule": {
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},
"children": [
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"metadata": "{\"ID\":\"US20130217722A1;0167;1411958\",\"rsmi\":\"I[CH3:6].[CH3:1][CH2:2][c:3]1[c:4]([NH:5][c:7]2[cH:8][c:9]3[c:10]([cH:11][n:12]2)[n:13][cH:14][n:15]3[CH3:16])[cH:17][cH:18][c:19]([C:20]2=[CH:21][CH2:22][N:23]([C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:31][CH2:32]2)[cH:33]1>CN(C)C=O.C[Si](C)(C)N[Si](C)(C)C.[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([N:5]([CH3:6])[c:7]2[cH:8][c:9]3[c:10]([cH:11][n:12]2)[n:13][cH:14][n:15]3[CH3:16])[cH:17][cH:18][c:19]([C:20]2=[CH:21][CH2:22][N:23]([C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:31][CH2:32]2)[cH:33]1\"}",
"molecule": {
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"inchikey": "HKVDCFSYTINORY-UHFFFAOYSA-N",
"smiles": "CCc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1N(C)c1cc2c(cn1)ncn2C"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20130217722A1;0165;1411957\",\"rsmi\":\"Cl[c:6]1[cH:7][c:8]2[c:9]([cH:10][n:11]1)[n:12][cH:13][n:14]2[CH3:15].[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:16][cH:17][c:18]([C:19]2=[CH:20][CH2:21][N:22]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH2:30][CH2:31]2)[cH:32]1>CC(C)(C)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd]>[CH3:1][CH2:2][c:3]1[c:4]([NH:5][c:6]2[cH:7][c:8]3[c:9]([cH:10][n:11]2)[n:12][cH:13][n:14]3[CH3:15])[cH:16][cH:17][c:18]([C:19]2=[CH:20][CH2:21][N:22]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH2:30][CH2:31]2)[cH:32]1\"}",
"molecule": {
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"smiles": "CCc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1cc2c(cn1)ncn2C"
},
"children": [
{
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"parentId": "cmisbzx2801hpzfddixapj4fe",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20130217722A1;0163;1411956\",\"rsmi\":\"Br[c:8]1[cH:7][cH:6][c:4]([NH2:5])[c:3]([CH2:2][CH3:1])[cH:22]1.CC1(C)OB([C:9]2=[CH:10][CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][CH2:21]2)OC1(C)C>C1COCCO1.Cl[Pd]Cl.O.O=C(O)O.[Cs+].[Cs+].[Fe+2]>[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][c:8]([C:9]2=[CH:10][CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][CH2:21]2)[cH:22]1\"}",
"molecule": {
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"smiles": "CCc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1N"
},
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{
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{
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{
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{
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{
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}