Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCC1(OC)CCN(c2ccc(-c3nnc(-c4ccc(C=O)cc4)s3)cc2)CC1
InChiKey
UAEFPGHTWBBOKT-UHFFFAOYSA-N
Route Content Hash
16236eca48af9c891dee3d21fe0b8aa6fc4b6319b8991162cb9bc4a73d4ad666
Route Signature
491a42fe631c341f515644b5d4f00e8f3dcb770cc3b43356183da0f13f917284
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aox030a7qddn6rztemk",
"signature": "491a42fe631c341f515644b5d4f00e8f3dcb770cc3b43356183da0f13f917284",
"contentHash": "16236eca48af9c891dee3d21fe0b8aa6fc4b6319b8991162cb9bc4a73d4ad666",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aow03097qddregcpdzn",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00962",
"moleculeId": "q2wt1i4s1ekuj8taq6rtuja8",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q2wt1i4s1ekuj8taq6rtuja8",
"inchikey": "UAEFPGHTWBBOKT-UHFFFAOYSA-N",
"smiles": "CCCCC1(OC)CCN(c2ccc(-c3nnc(-c4ccc(C=O)cc4)s3)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aox030b7qddsziunsek",
"routeId": "cmisc0aox030a7qddn6rztemk",
"moleculeId": "q2wt1i4s1ekuj8taq6rtuja8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050004014A1;0212;216472\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH2:4][C:5]1([O:6][CH3:7])[CH2:8][CH2:9][N:10]([c:11]2[cH:12][cH:13][c:14](-[c:15]3[n:16][n:17][c:18](-[c:19]4[cH:20][cH:21][c:22]([CH2:23][OH:24])[cH:25][cH:26]4)[s:27]3)[cH:28][cH:29]2)[CH2:30][CH2:31]1>ClC(Cl)Cl>[CH3:1][CH2:2][CH2:3][CH2:4][C:5]1([O:6][CH3:7])[CH2:8][CH2:9][N:10]([c:11]2[cH:12][cH:13][c:14](-[c:15]3[n:16][n:17][c:18](-[c:19]4[cH:20][cH:21][c:22]([CH:23]=[O:24])[cH:25][cH:26]4)[s:27]3)[cH:28][cH:29]2)[CH2:30][CH2:31]1\"}",
"molecule": {
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"inchikey": "UAEFPGHTWBBOKT-UHFFFAOYSA-N",
"smiles": "CCCCC1(OC)CCN(c2ccc(-c3nnc(-c4ccc(C=O)cc4)s3)cc2)CC1"
},
"children": [
{
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"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20050004014A1;0215;216473\",\"rsmi\":\"CO[C:23]([c:22]1[cH:21][cH:20][c:19](-[c:18]2[n:17][n:16][c:15](-[c:14]3[cH:13][cH:12][c:11]([N:10]4[CH2:9][CH2:8][C:5]([CH2:4][CH2:3][CH2:2][CH3:1])([O:6][CH3:7])[CH2:31][CH2:30]4)[cH:29][cH:28]3)[s:27]2)[cH:26][cH:25]1)=[O:24]>C1CCOC1.CCOC(C)=O.Cl.O.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][CH2:2][CH2:3][CH2:4][C:5]1([O:6][CH3:7])[CH2:8][CH2:9][N:10]([c:11]2[cH:12][cH:13][c:14](-[c:15]3[n:16][n:17][c:18](-[c:19]4[cH:20][cH:21][c:22]([CH2:23][OH:24])[cH:25][cH:26]4)[s:27]3)[cH:28][cH:29]2)[CH2:30][CH2:31]1\"}",
"molecule": {
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"inchikey": "JYVFACTZWZEYOG-UHFFFAOYSA-N",
"smiles": "CCCCC1(OC)CCN(c2ccc(-c3nnc(-c4ccc(CO)cc4)s3)cc2)CC1"
},
"children": [
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"template": null,
"metadata": "{\"ID\":\"US20050004014A1;0218;216474\",\"rsmi\":\"O=[C:15]([c:14]1[cH:13][cH:12][c:11]([N:10]2[CH2:9][CH2:8][C:5]([CH2:4][CH2:3][CH2:2][CH3:1])([O:6][CH3:7])[CH2:33][CH2:32]2)[cH:31][cH:30]1)[NH:16][NH:17][C:18](=O)[c:19]1[cH:20][cH:21][c:22]([C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28]1.S=P12SP3(=S)SP(=S)(S1)[S:29]P(=S)(S2)S3>COCCOC.O>[CH3:1][CH2:2][CH2:3][CH2:4][C:5]1([O:6][CH3:7])[CH2:8][CH2:9][N:10]([c:11]2[cH:12][cH:13][c:14](-[c:15]3[n:16][n:17][c:18](-[c:19]4[cH:20][cH:21][c:22]([C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28]4)[s:29]3)[cH:30][cH:31]2)[CH2:32][CH2:33]1\"}",
"molecule": {
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"smiles": "CCCCC1(OC)CCN(c2ccc(-c3nnc(-c4ccc(C(=O)OC)cc4)s3)cc2)CC1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20050004014A1;0221;216475\",\"rsmi\":\"Cl[C:19](=[O:20])[c:21]1[cH:22][cH:23][c:24]([C:25](=[O:26])[O:27][CH3:28])[cH:29][cH:30]1.[CH3:1][CH2:2][CH2:3][CH2:4][C:5]1([O:6][CH3:7])[CH2:8][CH2:9][N:10]([c:11]2[cH:12][cH:13][c:14]([C:15](=[O:16])[NH:17][NH2:18])[cH:31][cH:32]2)[CH2:33][CH2:34]1>C1CCOC1.O.[Na+].O.c1ccncc1>[CH3:1][CH2:2][CH2:3][CH2:4][C:5]1([O:6][CH3:7])[CH2:8][CH2:9][N:10]([c:11]2[cH:12][cH:13][c:14]([C:15](=[O:16])[NH:17][NH:18][C:19](=[O:20])[c:21]3[cH:22][cH:23][c:24]([C:25](=[O:26])[O:27][CH3:28])[cH:29][cH:30]3)[cH:31][cH:32]2)[CH2:33][CH2:34]1\"}",
"molecule": {
"id": "prrqymkse3g73ngnzj43utyw",
"inchikey": "CJDURIRWVQYQBJ-UHFFFAOYSA-N",
"smiles": "CCCCC1(OC)CCN(c2ccc(C(=O)NNC(=O)c3ccc(C(=O)OC)cc3)cc2)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20050004014A1;0224;216476\",\"rsmi\":\"CCO[C:15]([c:14]1[cH:13][cH:12][c:11]([N:10]2[CH2:9][CH2:8][C:5]([CH2:4][CH2:3][CH2:2][CH3:1])([O:6][CH3:7])[CH2:22][CH2:21]2)[cH:20][cH:19]1)=[O:16].[NH2:17][NH2:18]>C1CCOC1.CCO.O>[CH3:1][CH2:2][CH2:3][CH2:4][C:5]1([O:6][CH3:7])[CH2:8][CH2:9][N:10]([c:11]2[cH:12][cH:13][c:14]([C:15](=[O:16])[NH:17][NH2:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
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"inchikey": "YCTRAHOCLMJXQW-UHFFFAOYSA-N",
"smiles": "CCCCC1(OC)CCN(c2ccc(C(=O)NN)cc2)CC1"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20050004014A1;0227;216477\",\"rsmi\":\"F[c:11]1[cH:12][cH:13][c:14]([C:15](=[O:16])[O:17][CH2:18][CH3:19])[cH:20][cH:21]1.[CH3:1][CH2:2][CH2:3][CH2:4][C:5]1([O:6][CH3:7])[CH2:8][CH2:9][NH:10][CH2:22][CH2:23]1>CCOC(C)=O.CS(C)=O.O.O=C(O)C(F)(F)F.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][C:5]1([O:6][CH3:7])[CH2:8][CH2:9][N:10]([c:11]2[cH:12][cH:13][c:14]([C:15](=[O:16])[O:17][CH2:18][CH3:19])[cH:20][cH:21]2)[CH2:22][CH2:23]1\"}",
"molecule": {
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"smiles": "CCCCC1(OC)CCN(c2ccc(C(=O)OCC)cc2)CC1"
},
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{
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{
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{
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{
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]
}
]
}
]
}
}