Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNc1cc2ncnc(NCc3ccccc3N)c2cc1[N+](=O)[O-]
InChiKey
BGKIOJCAWVBYPB-UHFFFAOYSA-N
Route Content Hash
491a93f83d46533e4a8538de834705ac910aaa88603447296f7ff39e127562a5
Route Signature
09808ce0c12bd3b1b8a068c362e1e74a2251968e550bf40403ee5fc991e25f6a
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": "cmisbzzwp00xo19ddgaskieem",
"signature": "09808ce0c12bd3b1b8a068c362e1e74a2251968e550bf40403ee5fc991e25f6a",
"contentHash": "491a93f83d46533e4a8538de834705ac910aaa88603447296f7ff39e127562a5",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzwp00xn19ddfyl4847q",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06319",
"moleculeId": "jzq94lyy215ro7fbrc2wr5wo",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jzq94lyy215ro7fbrc2wr5wo",
"inchikey": "BGKIOJCAWVBYPB-UHFFFAOYSA-N",
"smiles": "CCNc1cc2ncnc(NCc3ccccc3N)c2cc1[N+](=O)[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzwq00xp19ddvq1nav32",
"routeId": "cmisbzzwp00xo19ddgaskieem",
"moleculeId": "jzq94lyy215ro7fbrc2wr5wo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06127541;;485833\",\"rsmi\":\"Cl[c:16]1[c:10]2[cH:9][c:5]([N+:6](=[O:7])[O-:8])[c:4]([NH:3][CH2:2][CH3:1])[cH:12][c:11]2[n:13][cH:14][n:15]1.[NH2:17][CH2:18][c:19]1[c:20]([NH2:21])[cH:22][cH:23][cH:24][cH:25]1>C1CCOC1.CCN(CC)CC>[CH3:1][CH2:2][NH:3][c:4]1[c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]2[c:11]([cH:12]1)[n:13][cH:14][n:15][c:16]2[NH:17][CH2:18][c:19]1[c:20]([NH2:21])[cH:22][cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "jzq94lyy215ro7fbrc2wr5wo",
"inchikey": "BGKIOJCAWVBYPB-UHFFFAOYSA-N",
"smiles": "CCNc1cc2ncnc(NCc3ccccc3N)c2cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzzwq00xq19ddyjjgpx0f",
"routeId": "cmisbzzwp00xo19ddgaskieem",
"moleculeId": "ots00dom4o8xi7f74ug605zi",
"parentId": "cmisbzzwq00xp19ddvq1nav32",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06127541;;485811\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:17].O=[c:16]1[c:10]2[cH:9][c:5]([N+:6](=[O:7])[O-:8])[c:4]([NH:3][CH2:2][CH3:1])[cH:12][c:11]2[n:13][cH:14][nH:15]1>O=C(O)O.[Na+]>[CH3:1][CH2:2][NH:3][c:4]1[c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]2[c:11]([cH:12]1)[n:13][cH:14][n:15][c:16]2[Cl:17]\"}",
"molecule": {
"id": "ots00dom4o8xi7f74ug605zi",
"inchikey": "ZSQBMZQTXQDGMR-UHFFFAOYSA-N",
"smiles": "CCNc1cc2ncnc(Cl)c2cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzzwq00xs19dd1nm95m1j",
"routeId": "cmisbzzwp00xo19ddgaskieem",
"moleculeId": "o4wo2exa6i9s7vigxq1htwlv",
"parentId": "cmisbzzwq00xq19ddyjjgpx0f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06127541;;485810\",\"rsmi\":\"Cl[c:4]1[c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]2[c:11](=[O:12])[nH:13][cH:14][n:15][c:16]2[cH:17]1.[CH3:1][CH2:2][NH2:3]>CCCCO>[CH3:1][CH2:2][NH:3][c:4]1[c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]2[c:11](=[O:12])[nH:13][cH:14][n:15][c:16]2[cH:17]1\"}",
"molecule": {
"id": "o4wo2exa6i9s7vigxq1htwlv",
"inchikey": "SQEROBCPIQAGTH-UHFFFAOYSA-N",
"smiles": "CCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzzwq00xu19ddrz3gryby",
"routeId": "cmisbzzwp00xo19ddgaskieem",
"moleculeId": "xcvdofvkqv7k5e22exglishr",
"parentId": "cmisbzzwq00xs19dd1nm95m1j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcvdofvkqv7k5e22exglishr",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"children": []
},
{
"id": "cmisbzzwr00xv19dda7cbap5a",
"routeId": "cmisbzzwp00xo19ddgaskieem",
"moleculeId": "e5e9hq5xu1x0j7q8s2pqpbp2",
"parentId": "cmisbzzwq00xs19dd1nm95m1j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e5e9hq5xu1x0j7q8s2pqpbp2",
"inchikey": "URDYTQYZXZKBQT-UHFFFAOYSA-N",
"smiles": "O=c1nc[nH]c2cc(Cl)c([N+](=O)[O-])cc12"
},
"children": []
}
]
},
{
"id": "cmisbzzwq00xt19ddhyw549pb",
"routeId": "cmisbzzwp00xo19ddgaskieem",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisbzzwq00xq19ddyjjgpx0f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisbzzwq00xr19ddmisdws48",
"routeId": "cmisbzzwp00xo19ddgaskieem",
"moleculeId": "a088wpf08ad86uv3mlabujkg",
"parentId": "cmisbzzwq00xp19ddvq1nav32",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a088wpf08ad86uv3mlabujkg",
"inchikey": "GVOYKJPMUUJXBS-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1N"
},
"children": []
}
]
}
}