Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(CC(=O)N2C[C@H]3CCC[C@H]3C2)CC1
InChiKey
TYZOOEYUTZDYPB-HDICACEKSA-N
Route Signature
12a19e0c6fbdc274b8640cd050aa11cf01bc8e70760725447e8560c7295e855e
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_ffbca3a6738e904e2acb372e",
"signature": "12a19e0c6fbdc274b8640cd050aa11cf01bc8e70760725447e8560c7295e855e",
"contentHash": "53a53995c4760643d80e0b52e942e75f6a95e3bf94a80541a72a22e267ba2e33",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_af50aee27632c5c46ac60a97",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-00588",
"moleculeId": "sa_f082d60d537a9352070bec7d",
"smiles": "CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(CC(=O)N2C[C@H]3CCC[C@H]3C2)CC1",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_f082d60d537a9352070bec7d",
"inchikey": "TYZOOEYUTZDYPB-HDICACEKSA-N",
"smiles": "CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(CC(=O)N2C[C@H]3CCC[C@H]3C2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9577",
"routeId": "sa_ffbca3a6738e904e2acb372e",
"moleculeId": "sa_f082d60d537a9352070bec7d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f082d60d537a9352070bec7d",
"inchikey": "TYZOOEYUTZDYPB-HDICACEKSA-N",
"smiles": "CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(CC(=O)N2C[C@H]3CCC[C@H]3C2)CC1"
},
"smiles": "CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(CC(=O)N2C[C@H]3CCC[C@H]3C2)CC1",
"reactionStepId": "sa_af39e590f4a8d350b49fe029",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080287479A1;0252;635968\",\"rsmi\":\"Cl[CH2:19][C:20](=[O:21])[N:22]1[CH2:23][C@H:24]2[CH2:25][CH2:26][CH2:27][C@H:28]2[CH2:29]1.[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][C:12](=[O:13])[N:14]2[CH:15]1[CH2:16][CH2:17][NH:18][CH2:30][CH2:31]1>CC#N.O.O=C(O)O.[K+]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][C:12](=[O:13])[N:14]2[CH:15]1[CH2:16][CH2:17][N:18]([CH2:19][C:20](=[O:21])[N:22]2[CH2:23][C@H:24]3[CH2:25][CH2:26][CH2:27][C@H:28]3[CH2:29]2)[CH2:30][CH2:31]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:19][C:20](=[O:21])[N:22]1[CH2:23][C@H:24]2[CH2:25][CH2:26][CH2:27][C@H:28]2[CH2:29]1.[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][C:12](=[O:13])[N:14]2[CH:15]1[CH2:16][CH2:17][NH:18][CH2:30][CH2:31]1>CC#N.O.O=C(O)O.[K+]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][C:12](=[O:13])[N:14]2[CH:15]1[CH2:16][CH2:17][N:18]([CH2:19][C:20](=[O:21])[N:22]2[CH2:23][C@H:24]3[CH2:25][CH2:26][CH2:27][C@H:28]3[CH2:29]2)[CH2:30][CH2:31]1\"}",
"reactionStep": {
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"reactionHash": "b6050fd1bd8b518565e3bb0c64715f4644cba0b036a96d976ad727ae04190ce7"
},
"children": [
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"moleculeId": "sa_c4313f9a1c878715a2b58e3b",
"parentId": "9577",
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"molecule": {
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"smiles": "CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCNCC1"
},
"smiles": "CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCNCC1",
"reactionStepId": "sa_5bd3ea65c89f6c228e0f2d5e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080287479A1;0232;635958\",\"rsmi\":\"O=C(OCc1ccccc1)[N:18]1[CH2:17][CH2:16][CH:15]([N:14]2[c:8]3[cH:7][cH:6][c:5]([C:3]([NH:2][CH3:1])=[O:4])[cH:10][c:9]3[CH2:11][C:12]2=[O:13])[CH2:20][CH2:19]1>C1CCOC1.CO.[Pd]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][C:12](=[O:13])[N:14]2[CH:15]1[CH2:16][CH2:17][NH:18][CH2:19][CH2:20]1\"},\"mapped_reaction_smiles\":\"O=C(OCc1ccccc1)[N:18]1[CH2:17][CH2:16][CH:15]([N:14]2[c:8]3[cH:7][cH:6][c:5]([C:3]([NH:2][CH3:1])=[O:4])[cH:10][c:9]3[CH2:11][C:12]2=[O:13])[CH2:20][CH2:19]1>C1CCOC1.CO.[Pd]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][C:12](=[O:13])[N:14]2[CH:15]1[CH2:16][CH2:17][NH:18][CH2:19][CH2:20]1\"}",
"reactionStep": {
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"reactionHash": "82174575c0cdfc7a7845eb099801bb5d5b36e0e30b41f1edda1557411820d152"
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"moleculeId": "sa_442d3545403e0d0098005f3d",
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"isLeaf": false,
"molecule": {
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"inchikey": "WGAPGHIHKUCUJY-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1"
},
"smiles": "CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1",
"reactionStepId": "sa_03224b91e94cfa7c2365b16c",
"template": null,
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"reactionStep": {
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"reactionHash": "9b5fe74d61b4811efd0c0367cff35526c54f4b4b9da626560ec1ea9d53fa0ae6"
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"children": [
{
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"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "9579",
"isLeaf": true,
"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
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{
"id": "9581",
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"smiles": "O=C(O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1"
},
"smiles": "O=C(O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1",
"reactionStepId": "sa_33fb7e8531bdc2e0e4877ae6",
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"smiles": "COC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1"
},
"smiles": "COC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1",
"reactionStepId": "sa_9099da529816c7391363846c",
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},
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{
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{
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}
}