Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)CC(=O)N1CCN(Cc2cnc(NC(=O)N(C3CCC(C)CC3)C3CCN(C(=O)OC(C)(C)C)CC3)s2)CC1
InChiKey
YSAIWQLAJNTPJG-UHFFFAOYSA-N
Route Signature
733d52b0000d18fcfb3e7648f649f6fca94010ec23cfb01818afda55e8694a34
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a0x00iw7qddtupwf0u3",
"signature": "733d52b0000d18fcfb3e7648f649f6fca94010ec23cfb01818afda55e8694a34",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a0x00iv7qdd1wf9vlp8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07365",
"moleculeId": "xpg1eq0t0zhukfxcf1uo9om9",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xpg1eq0t0zhukfxcf1uo9om9",
"inchikey": "YSAIWQLAJNTPJG-UHFFFAOYSA-N",
"smiles": "COC(=O)CC(=O)N1CCN(Cc2cnc(NC(=O)N(C3CCC(C)CC3)C3CCN(C(=O)OC(C)(C)C)CC3)s2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a0y00ix7qddil0ehykd",
"routeId": "cmisc0a0x00iw7qddtupwf0u3",
"moleculeId": "xpg1eq0t0zhukfxcf1uo9om9",
"parentId": null,
"reactionStepId": "s2jpxfkyz81uvg89h8kfkgmp",
"isLeaf": false,
"molecule": {
"id": "xpg1eq0t0zhukfxcf1uo9om9",
"inchikey": "YSAIWQLAJNTPJG-UHFFFAOYSA-N",
"smiles": "COC(=O)CC(=O)N1CCN(Cc2cnc(NC(=O)N(C3CCC(C)CC3)C3CCN(C(=O)OC(C)(C)C)CC3)s2)CC1"
},
"reactionStep": {
"id": "s2jpxfkyz81uvg89h8kfkgmp",
"reactionHash": "1d1017e86d320086e816763323ce35b25c709d4644044f32989e8b451ed094b1",
"template": null,
"metadata": "{\"ID\":\"US20110060019A1;2124;1025493\",\"rsmi\":\"O=[CH:12][c:13]1[cH:14][n:15][c:16]([NH:17][C:18](=[O:19])[N:20]([CH:21]2[CH2:22][CH2:23][CH:24]([CH3:25])[CH2:26][CH2:27]2)[CH:28]2[CH2:29][CH2:30][N:31]([C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38])[CH2:39][CH2:40]2)[s:41]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:42][CH2:43]1>CC(=O)OB(OC(C)=O)OC(C)=O.Cl.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[cH:14][n:15][c:16]([NH:17][C:18](=[O:19])[N:20]([CH:21]3[CH2:22][CH2:23][CH:24]([CH3:25])[CH2:26][CH2:27]3)[CH:28]3[CH2:29][CH2:30][N:31]([C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38])[CH2:39][CH2:40]3)[s:41]2)[CH2:42][CH2:43]1\"}"
},
"children": [
{
"id": "cmisc0a0y00iy7qddjg6f0qga",
"routeId": "cmisc0a0x00iw7qddtupwf0u3",
"moleculeId": "fp1qvy5pilk07s7tm7fw7cus",
"parentId": "cmisc0a0y00ix7qddil0ehykd",
"reactionStepId": "xnyzb8gy11d5urir0qoc7pwo",
"isLeaf": false,
"molecule": {
"id": "fp1qvy5pilk07s7tm7fw7cus",
"inchikey": "RMRHOUOZFMOQFH-UHFFFAOYSA-N",
"smiles": "CC1CCC(N(C(=O)Nc2ncc(C=O)s2)C2CCN(C(=O)OC(C)(C)C)CC2)CC1"
},
"reactionStep": {
"id": "xnyzb8gy11d5urir0qoc7pwo",
"reactionHash": "7dd79ccef646f08022d18546dafcff35617a9489dd467f2ed0f41ba4f214209f",
"template": null,
"metadata": "{\"ID\":\"US20110060019A1;2094;1025484\",\"rsmi\":\"[CH3:1][CH:2]1[CH2:3][CH2:4][CH:5]([NH:6][CH:17]2[CH2:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28][CH2:29]2)[CH2:30][CH2:31]1.[NH2:9][c:10]1[n:11][cH:12][c:13]([CH:14]=[O:15])[s:16]1.c1cn([C:7](n2ccnc2)=[O:8])cn1>C1CCOC1.CN(C)c1ccncc1>[CH3:1][CH:2]1[CH2:3][CH2:4][CH:5]([N:6]([C:7](=[O:8])[NH:9][c:10]2[n:11][cH:12][c:13]([CH:14]=[O:15])[s:16]2)[CH:17]2[CH2:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28][CH2:29]2)[CH2:30][CH2:31]1\"}"
},
"children": [
{
"id": "cmisc0a0y00j07qddcwgvx93x",
"routeId": "cmisc0a0x00iw7qddtupwf0u3",
"moleculeId": "trhoyzo2khn4xl2lhrkuyvs8",
"parentId": "cmisc0a0y00iy7qddjg6f0qga",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "trhoyzo2khn4xl2lhrkuyvs8",
"inchikey": "SBZLMQXHCFILBC-UHFFFAOYSA-N",
"smiles": "CC1CCC(NC2CCN(C(=O)OC(C)(C)C)CC2)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a0y00j17qdd9jkvkmrf",
"routeId": "cmisc0a0x00iw7qddtupwf0u3",
"moleculeId": "rpqlmt6bt5yvg8p68t0pk5u4",
"parentId": "cmisc0a0y00iy7qddjg6f0qga",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rpqlmt6bt5yvg8p68t0pk5u4",
"inchikey": "HZKMBJCDAXLMDN-UHFFFAOYSA-N",
"smiles": "Nc1ncc(C=O)s1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a0y00j27qddg53q3agr",
"routeId": "cmisc0a0x00iw7qddtupwf0u3",
"moleculeId": "yvng3agfpklq6vokgqad9bx1",
"parentId": "cmisc0a0y00iy7qddjg6f0qga",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yvng3agfpklq6vokgqad9bx1",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0a0y00iz7qddr65096ji",
"routeId": "cmisc0a0x00iw7qddtupwf0u3",
"moleculeId": "ld3bzb8oycw1sorlyr6snc7y",
"parentId": "cmisc0a0y00ix7qddil0ehykd",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ld3bzb8oycw1sorlyr6snc7y",
"inchikey": "JUSQPSLCMZQMQU-UHFFFAOYSA-N",
"smiles": "COC(=O)CC(=O)N1CCNCC1"
},
"reactionStep": null,
"children": []
}
]
}
}