Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(N2CCC(N3CC[C@@H](F)C3)CC2)ccc1[N+](=O)[O-]
InChiKey
OAAQBEFNPHIOFE-GFCCVEGCSA-N
Route Content Hash
9578711b3ab5fac05e1136cd401968b2e6dc15c222f277fbaf4d6f4c307fad60
Route Signature
34d0b911d8eef148889080c677318d16a13d934d5f46984baf8af3c907fdc6f2
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a6p01427qddryukaak4",
"signature": "34d0b911d8eef148889080c677318d16a13d934d5f46984baf8af3c907fdc6f2",
"contentHash": "9578711b3ab5fac05e1136cd401968b2e6dc15c222f277fbaf4d6f4c307fad60",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a6p01417qdd3pcy8t09",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07377",
"moleculeId": "btd4y3imrq5sq8aelin8ikmx",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "btd4y3imrq5sq8aelin8ikmx",
"inchikey": "OAAQBEFNPHIOFE-GFCCVEGCSA-N",
"smiles": "COc1cc(N2CCC(N3CC[C@@H](F)C3)CC2)ccc1[N+](=O)[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a6p01437qddsf6mn9v0",
"routeId": "cmisc0a6p01427qddryukaak4",
"moleculeId": "btd4y3imrq5sq8aelin8ikmx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120028924A1;0510;1171350\",\"rsmi\":\"O=[C:14]1[CH2:13][CH2:12][N:11]([c:10]2[cH:9][cH:8][c:4]([N+:5](=[O:6])[O-:7])[c:3]([O:2][CH3:1])[cH:23]2)[CH2:22][CH2:21]1.[NH:15]1[CH2:16][CH2:17][C@@H:18]([F:19])[CH2:20]1>>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([N:11]2[CH2:12][CH2:13][CH:14]([N:15]3[CH2:16][CH2:17][C@@H:18]([F:19])[CH2:20]3)[CH2:21][CH2:22]2)[cH:23]1\"}",
"molecule": {
"id": "btd4y3imrq5sq8aelin8ikmx",
"inchikey": "OAAQBEFNPHIOFE-GFCCVEGCSA-N",
"smiles": "COc1cc(N2CCC(N3CC[C@@H](F)C3)CC2)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0a6p01447qddffoqs1e0",
"routeId": "cmisc0a6p01427qddryukaak4",
"moleculeId": "pn4t04okyjkpec8phni5mmhc",
"parentId": "cmisc0a6p01437qddsf6mn9v0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120028924A1;0500;1171346\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([N:11]2[CH2:12][CH2:13][CH:14]([OH:15])[CH2:16][CH2:17]2)[cH:18]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl.O=C(O)O.O=S(O)(O)=S.[Na+].[Na+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([N:11]2[CH2:12][CH2:13][C:14](=[O:15])[CH2:16][CH2:17]2)[cH:18]1\"}",
"molecule": {
"id": "pn4t04okyjkpec8phni5mmhc",
"inchikey": "VWVGKNTWOBCSTI-UHFFFAOYSA-N",
"smiles": "COc1cc(N2CCC(=O)CC2)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0a6p01467qddbxmyseei",
"routeId": "cmisc0a6p01427qddryukaak4",
"moleculeId": "hpw26jcqcqjdvi275hv7otjx",
"parentId": "cmisc0a6p01447qddffoqs1e0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120028924A1;0497;1171345\",\"rsmi\":\"F[c:10]1[cH:9][cH:8][c:4]([N+:5](=[O:6])[O-:7])[c:3]([O:2][CH3:1])[cH:18]1.[NH:11]1[CH2:12][CH2:13][CH:14]([OH:15])[CH2:16][CH2:17]1>CS(C)=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([N:11]2[CH2:12][CH2:13][CH:14]([OH:15])[CH2:16][CH2:17]2)[cH:18]1\"}",
"molecule": {
"id": "hpw26jcqcqjdvi275hv7otjx",
"inchikey": "SNYOQELAUCYAKA-UHFFFAOYSA-N",
"smiles": "COc1cc(N2CCC(O)CC2)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0a6q01477qddzo70yy80",
"routeId": "cmisc0a6p01427qddryukaak4",
"moleculeId": "lylpqndk9mei7hd2d65gk993",
"parentId": "cmisc0a6p01467qddbxmyseei",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lylpqndk9mei7hd2d65gk993",
"inchikey": "WLKUSVNHZXUEFO-UHFFFAOYSA-N",
"smiles": "COc1cc(F)ccc1[N+](=O)[O-]"
},
"children": []
},
{
"id": "cmisc0a6q01487qddd66gnfjf",
"routeId": "cmisc0a6p01427qddryukaak4",
"moleculeId": "rc120vbteow200ovlb81lixc",
"parentId": "cmisc0a6p01467qddbxmyseei",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rc120vbteow200ovlb81lixc",
"inchikey": "HDOWRFHMPULYOA-UHFFFAOYSA-N",
"smiles": "OC1CCNCC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a6p01457qddrxn3ro28",
"routeId": "cmisc0a6p01427qddryukaak4",
"moleculeId": "hwj0ea8mc9e8s3l0z5yvr66e",
"parentId": "cmisc0a6p01437qddsf6mn9v0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hwj0ea8mc9e8s3l0z5yvr66e",
"inchikey": "CDDGNGVFPQRJJM-SCSAIBSYSA-N",
"smiles": "F[C@@H]1CCNC1"
},
"children": []
}
]
}
}