Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCOc1ccc(C(=O)Nc2ccccc2Oc2cccc(OC(C)c3nnn[nH]3)c2)cc1
InChiKey
BARBUBZITMACNI-UHFFFAOYSA-N
Route Content Hash
dc1641cfd63ad9457522a7b1289e7c48bc4f7a1a9b732aabfe081a593752997d
Route Signature
18d068efd1d8a3274ef9162f06848acd116ab0a6a88ca09ac724b8ff4a2edd51
Synthesis route with 9 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc049v00zt3oddhu7vfxd7",
"signature": "18d068efd1d8a3274ef9162f06848acd116ab0a6a88ca09ac724b8ff4a2edd51",
"contentHash": "dc1641cfd63ad9457522a7b1289e7c48bc4f7a1a9b732aabfe081a593752997d",
"length": 9,
"isConvergent": true
},
"target": {
"id": "cmisc049v00zs3odd2mal784r",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00003",
"moleculeId": "qhojlwiamiyqt4bd986yk1rm",
"routeLength": 9,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qhojlwiamiyqt4bd986yk1rm",
"inchikey": "BARBUBZITMACNI-UHFFFAOYSA-N",
"smiles": "CCCCCCOc1ccc(C(=O)Nc2ccccc2Oc2cccc(OC(C)c3nnn[nH]3)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc049w00zu3odd6fbmp11b",
"routeId": "cmisc049v00zt3oddhu7vfxd7",
"moleculeId": "qhojlwiamiyqt4bd986yk1rm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05399703;;311574\",\"rsmi\":\"Cl[C:12]([c:11]1[cH:10][cH:9][c:8]([O:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:37][cH:36]1)=[O:13].[NH2:14][c:15]1[c:16]([O:17][c:18]2[cH:19][c:20]([O:21][CH:22]([CH3:23])[c:24]3[n:25][n:26][n:27][nH:28]3)[cH:29][cH:30][cH:31]2)[cH:32][cH:33][cH:34][cH:35]1>CCN(CC)CC.Cl.ClCCl.c1ccccc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[NH:14][c:15]2[c:16]([O:17][c:18]3[cH:19][c:20]([O:21][CH:22]([CH3:23])[c:24]4[n:25][n:26][n:27][nH:28]4)[cH:29][cH:30][cH:31]3)[cH:32][cH:33][cH:34][cH:35]2)[cH:36][cH:37]1\"}",
"molecule": {
"id": "qhojlwiamiyqt4bd986yk1rm",
"inchikey": "BARBUBZITMACNI-UHFFFAOYSA-N",
"smiles": "CCCCCCOc1ccc(C(=O)Nc2ccccc2Oc2cccc(OC(C)c3nnn[nH]3)c2)cc1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05399703;;311549\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[c:10]([O:9][c:8]2[cH:7][cH:6][cH:5][c:4]([O:3][CH:2]([CH3:1])[c:18]3[n:19][n:20][n:21][nH:22]3)[cH:17]2)[cH:16][cH:15][cH:14][cH:13]1>C.CCO.[Pd]>[CH3:1][CH:2]([O:3][c:4]1[cH:5][cH:6][cH:7][c:8]([O:9][c:10]2[c:11]([NH2:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17]1)[c:18]1[n:19][n:20][n:21][nH:22]1\"}",
"molecule": {
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"inchikey": "LZKVJIOUABMXMN-UHFFFAOYSA-N",
"smiles": "CC(Oc1cccc(Oc2ccccc2N)c1)c1nnn[nH]1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US05399703;;311548\",\"rsmi\":\"[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([O:7][c:8]2[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][cH:19]1)[C:20]#[N:21].[N+:22](=[N-:23])=[N-:24]>CN(C)C=O.Cl.Cl.N.[Na+]>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([O:7][c:8]2[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][cH:19]1)[c:20]1[n:21][n:22][n:23][nH:24]1\"}",
"molecule": {
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"smiles": "CC(Oc1cccc(Oc2ccccc2[N+](=O)[O-])c1)c1nnn[nH]1"
},
"children": [
{
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"metadata": "{\"ID\":\"US05399703;;311547\",\"rsmi\":\"O=[C:3]([CH:2]([CH3:1])[O:5][c:6]1[cH:7][c:8]([O:9][c:10]2[c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20][cH:21]1)[NH2:4]>C1COCCO1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.c1ccncc1>[CH3:1][CH:2]([C:3]#[N:4])[O:5][c:6]1[cH:7][c:8]([O:9][c:10]2[c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20][cH:21]1\"}",
"molecule": {
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"inchikey": "BZXISEFSQLQCIG-UHFFFAOYSA-N",
"smiles": "CC(C#N)Oc1cccc(Oc2ccccc2[N+](=O)[O-])c1"
},
"children": [
{
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"routeId": "cmisc049v00zt3oddhu7vfxd7",
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"parentId": "cmisc049x01003oddsuhyy1uv",
"isLeaf": false,
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"metadata": "{\"ID\":\"US05399703;;311546\",\"rsmi\":\"O[C:20]([CH:2]([CH3:1])[O:3][c:4]1[cH:5][c:6]([O:7][c:8]2[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][cH:19]1)=[O:22].[NH3:21]>CCN(CC)CC.CCOC(=O)Cl.ClCCl>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([O:7][c:8]2[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][cH:19]1)[C:20]([NH2:21])=[O:22]\"}",
"molecule": {
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"smiles": "CC(Oc1cccc(Oc2ccccc2[N+](=O)[O-])c1)C(N)=O"
},
"children": [
{
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"parentId": "cmisc049x01023odd2a21y9l5",
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"metadata": "{\"ID\":\"US05399703;;311545\",\"rsmi\":\"CC[O:22][C:20]([CH:2]([CH3:1])[O:3][c:4]1[cH:5][c:6]([O:7][c:8]2[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][cH:19]1)=[O:21]>CCO.O.[Na+].O>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([O:7][c:8]2[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][cH:19]1)[C:20](=[O:21])[OH:22]\"}",
"molecule": {
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"inchikey": "JGQIUFQFYVFRPC-UHFFFAOYSA-N",
"smiles": "CC(Oc1cccc(Oc2ccccc2[N+](=O)[O-])c1)C(=O)O"
},
"children": [
{
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"metadata": "{\"ID\":\"US05399703;;311544\",\"rsmi\":\"Br[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:7].[OH:8][c:9]1[cH:10][c:11]([O:12][c:13]2[c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23][cH:24]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[O:8][c:9]1[cH:10][c:11]([O:12][c:13]2[c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23][cH:24]1\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US05399703;;311543\",\"rsmi\":\"C[O:12][c:11]1[cH:10][cH:9][cH:8][c:7]([O:6][c:5]2[c:4]([N+:2](=[O:1])[O-:3])[cH:17][cH:16][cH:15][cH:14]2)[cH:13]1>Cl.O.c1ccncc1>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([O:6][c:7]2[cH:8][cH:9][cH:10][c:11]([OH:12])[cH:13]2)[cH:14][cH:15][cH:16][cH:17]1\"}",
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"metadata": "{\"ID\":\"US05399703;;311542\",\"rsmi\":\"Cl[c:7]1[c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13][cH:14][cH:15]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[cH:16][cH:17][cH:18]1>CS(C)=O.O.[K+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][c:7]2[c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17][cH:18]1\"}",
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{
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{
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{
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}