Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOCc1nc2cnc3cc(N4CCOCC4)ccc3c2n1CCCOC(C)C
InChiKey
IDOCOXGETLWSIL-UHFFFAOYSA-N
Route Content Hash
10f735255a8608e2f424e0f87c41626d7a0f25183006bce2b763544d557eefa2
Route Signature
3fa61cb94fa8a8477d041deff84427cc627fe558bf3d3bd1b6bcef0b2de3b647
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d9502cta8ddku571ozs",
"signature": "04b119193c3e932c63a913a54eedc5acab95b17717e490ec13db181c61dbe4b7",
"contentHash": "0ff51f7e35b6509bbef8c656fa6cb60ff76232d567ec50423b1c6fdf5beefeea",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d9302cea8dd1qnnrtlq",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00153",
"moleculeId": "k6gs2z6yc022k3hd4cmz91d6",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k6gs2z6yc022k3hd4cmz91d6",
"inchikey": "IDOCOXGETLWSIL-UHFFFAOYSA-N",
"smiles": "CCOCc1nc2cnc3cc(N4CCOCC4)ccc3c2n1CCCOC(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d9602cua8dd342w4dno",
"routeId": "cmisc0d9502cta8ddku571ozs",
"moleculeId": "k6gs2z6yc022k3hd4cmz91d6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213356A1;0537;494443\",\"rsmi\":\"Br[c:12]1[cH:11][c:10]2[c:9]([c:8]3[c:7]([n:6][c:5]([CH2:4][O:3][CH2:2][CH3:1])[n:23]3[CH2:24][CH2:25][CH2:26][O:27][CH:28]([CH3:29])[CH3:30])[cH:22][n:21]2)[cH:20][cH:19]1.[NH:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1>CC(C)(C)O.Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][c:12]([N:13]4[CH2:14][CH2:15][O:16][CH2:17][CH2:18]4)[cH:19][cH:20]3)[n:21][cH:22]2)[n:23]1[CH2:24][CH2:25][CH2:26][O:27][CH:28]([CH3:29])[CH3:30]\"}",
"molecule": {
"id": "k6gs2z6yc022k3hd4cmz91d6",
"inchikey": "IDOCOXGETLWSIL-UHFFFAOYSA-N",
"smiles": "CCOCc1nc2cnc3cc(N4CCOCC4)ccc3c2n1CCCOC(C)C"
},
"children": [
{
"id": "cmisc0d9602cva8ddcwcpnbbo",
"routeId": "cmisc0d9502cta8ddku571ozs",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisc0d9602cua8dd342w4dno",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisc0d9602cwa8ddtoz0t2hh",
"routeId": "cmisc0d9502cta8ddku571ozs",
"moleculeId": "erii31jlpvrfayq8px8hyydw",
"parentId": "cmisc0d9602cua8dd342w4dno",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213356A1;0494;494437\",\"rsmi\":\"O=[C:5](Cl)[CH2:4][O:3][CH2:2][CH3:1].[NH2:6][c:7]1[c:8]([NH:18][CH2:19][CH2:20][CH2:21][O:22][CH:23]([CH3:24])[CH3:25])[c:9]2[c:10]([cH:11][c:12]([Br:13])[cH:14][cH:15]2)[n:16][cH:17]1>CC#N.CCN(CC)CC.CCO>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][c:12]([Br:13])[cH:14][cH:15]3)[n:16][cH:17]2)[n:18]1[CH2:19][CH2:20][CH2:21][O:22][CH:23]([CH3:24])[CH3:25]\"}",
"molecule": {
"id": "erii31jlpvrfayq8px8hyydw",
"inchikey": "BLCGRICYNYRMCA-UHFFFAOYSA-N",
"smiles": "CCOCc1nc2cnc3cc(Br)ccc3c2n1CCCOC(C)C"
},
"children": [
{
"id": "cmisc0d9602cxa8ddyjy2x6en",
"routeId": "cmisc0d9502cta8ddku571ozs",
"moleculeId": "ry2wef5vvotq9z7neyo4ywqr",
"parentId": "cmisc0d9602cwa8ddtoz0t2hh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213356A1;0493;494436\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:9]([NH:8][CH2:7][CH2:6][CH2:5][O:4][CH:2]([CH3:1])[CH3:3])[c:20]2[c:14]([n:13][cH:12]1)[cH:15][c:16]([Br:17])[cH:18][cH:19]2>CC#N.[Pt]>[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][CH2:6][CH2:7][NH:8][c:9]1[c:10]([NH2:11])[cH:12][n:13][c:14]2[cH:15][c:16]([Br:17])[cH:18][cH:19][c:20]12\"}",
"molecule": {
"id": "ry2wef5vvotq9z7neyo4ywqr",
"inchikey": "ZAXAZSVZGOSUSX-UHFFFAOYSA-N",
"smiles": "CC(C)OCCCNc1c(N)cnc2cc(Br)ccc12"
},
"children": [
{
"id": "cmisc0d9602cza8ddfzksyn6i",
"routeId": "cmisc0d9502cta8ddku571ozs",
"moleculeId": "bj0o3doyvng1h577w3dbnx7m",
"parentId": "cmisc0d9602cxa8ddyjy2x6en",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213356A1;0492;494435\",\"rsmi\":\"Cl[c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][n:15][c:16]2[cH:17][c:18]([Br:19])[cH:20][cH:21][c:22]12.[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][CH2:6][CH2:7][NH2:8]>CCN(CC)CC.ClCCl>[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][CH2:6][CH2:7][NH:8][c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][n:15][c:16]2[cH:17][c:18]([Br:19])[cH:20][cH:21][c:22]12\"}",
"molecule": {
"id": "bj0o3doyvng1h577w3dbnx7m",
"inchikey": "DQUAZUJVYXTPMQ-UHFFFAOYSA-N",
"smiles": "CC(C)OCCCNc1c([N+](=O)[O-])cnc2cc(Br)ccc12"
},
"children": [
{
"id": "cmisc0d9602d0a8ddnw2keee8",
"routeId": "cmisc0d9502cta8ddku571ozs",
"moleculeId": "iiis5q1qadiy3he9ya6mvs7p",
"parentId": "cmisc0d9602cza8ddfzksyn6i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iiis5q1qadiy3he9ya6mvs7p",
"inchikey": "VHYUNSUGCNKWSO-UHFFFAOYSA-N",
"smiles": "CC(C)OCCCN"
},
"children": []
},
{
"id": "cmisc0d9702d1a8dd7ej7uahc",
"routeId": "cmisc0d9502cta8ddku571ozs",
"moleculeId": "sjdljw658fxnad6ff1g40uye",
"parentId": "cmisc0d9602cza8ddfzksyn6i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sjdljw658fxnad6ff1g40uye",
"inchikey": "KGTVATADCQABRD-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc2cc(Br)ccc2c1Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0d9602cya8ddg5s2hq16",
"routeId": "cmisc0d9502cta8ddku571ozs",
"moleculeId": "v0t9vjioduuj9u1u1el8338p",
"parentId": "cmisc0d9602cwa8ddtoz0t2hh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v0t9vjioduuj9u1u1el8338p",
"inchikey": "ZPMWWAIBJJFPPQ-UHFFFAOYSA-N",
"smiles": "CCOCC(=O)Cl"
},
"children": []
}
]
}
]
}
}