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 Signature
b3bf6beaf30d9f0439a1efab0ce2ec342a82cfe75f609cc754f05cddba935e09
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0c80f49b0a727c517ca6820a",
"signature": "b3bf6beaf30d9f0439a1efab0ce2ec342a82cfe75f609cc754f05cddba935e09",
"contentHash": "b28c85ca68deb02464241a13f30fbc50dc7f7e405648bf2d5fe66800c912956f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_c6fdbfe5918a8a39a26dd248",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06319",
"moleculeId": "sa_5a65a5c1768e8375a8d9c1dc",
"smiles": "CCNc1cc2ncnc(NCc3ccccc3N)c2cc1[N+](=O)[O-]",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5a65a5c1768e8375a8d9c1dc",
"inchikey": "BGKIOJCAWVBYPB-UHFFFAOYSA-N",
"smiles": "CCNc1cc2ncnc(NCc3ccccc3N)c2cc1[N+](=O)[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7959",
"routeId": "sa_0c80f49b0a727c517ca6820a",
"moleculeId": "sa_5a65a5c1768e8375a8d9c1dc",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5a65a5c1768e8375a8d9c1dc",
"inchikey": "BGKIOJCAWVBYPB-UHFFFAOYSA-N",
"smiles": "CCNc1cc2ncnc(NCc3ccccc3N)c2cc1[N+](=O)[O-]"
},
"smiles": "CCNc1cc2ncnc(NCc3ccccc3N)c2cc1[N+](=O)[O-]",
"reactionStepId": "sa_43107f0b9b69ac56438eadaf",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_43107f0b9b69ac56438eadaf",
"reactionHash": "76c1f7a6a98eb1a8c3a1631d44067bb5bb4d624414e16afff6f07823d2de0ddc"
},
"children": [
{
"id": "7960",
"routeId": "sa_0c80f49b0a727c517ca6820a",
"moleculeId": "sa_2eb91e37435cf809e2d37aea",
"parentId": "7959",
"isLeaf": true,
"molecule": {
"id": "sa_2eb91e37435cf809e2d37aea",
"inchikey": "GVOYKJPMUUJXBS-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1N"
},
"smiles": "NCc1ccccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7961",
"routeId": "sa_0c80f49b0a727c517ca6820a",
"moleculeId": "sa_147291c83c9cd991c0a351f9",
"parentId": "7959",
"isLeaf": false,
"molecule": {
"id": "sa_147291c83c9cd991c0a351f9",
"inchikey": "ZSQBMZQTXQDGMR-UHFFFAOYSA-N",
"smiles": "CCNc1cc2ncnc(Cl)c2cc1[N+](=O)[O-]"
},
"smiles": "CCNc1cc2ncnc(Cl)c2cc1[N+](=O)[O-]",
"reactionStepId": "sa_16919a5b0239402cbb1e1e1b",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
"reactionStep": {
"id": "sa_16919a5b0239402cbb1e1e1b",
"reactionHash": "fbfd9adec1f07fcbcbca027a5193d6e1b6a3bc7092f96cf64b1c191ad70967b0"
},
"children": [
{
"id": "7962",
"routeId": "sa_0c80f49b0a727c517ca6820a",
"moleculeId": "sa_d548aab76e0f0866bf0d72c6",
"parentId": "7961",
"isLeaf": false,
"molecule": {
"id": "sa_d548aab76e0f0866bf0d72c6",
"inchikey": "SQEROBCPIQAGTH-UHFFFAOYSA-N",
"smiles": "CCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]"
},
"smiles": "CCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]",
"reactionStepId": "sa_201be134670c38056def3703",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_201be134670c38056def3703",
"reactionHash": "0bd1c471d15f9e71467c654c97a4222fb16b0caad7de444d5dcf3e5cc67a9f84"
},
"children": [
{
"id": "7963",
"routeId": "sa_0c80f49b0a727c517ca6820a",
"moleculeId": "sa_89fd0a98f6b54999b99c6e8f",
"parentId": "7962",
"isLeaf": true,
"molecule": {
"id": "sa_89fd0a98f6b54999b99c6e8f",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"smiles": "CCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7964",
"routeId": "sa_0c80f49b0a727c517ca6820a",
"moleculeId": "sa_67e2ca4469239ed640cc9651",
"parentId": "7962",
"isLeaf": true,
"molecule": {
"id": "sa_67e2ca4469239ed640cc9651",
"inchikey": "URDYTQYZXZKBQT-UHFFFAOYSA-N",
"smiles": "O=c1nc[nH]c2cc(Cl)c([N+](=O)[O-])cc12"
},
"smiles": "O=c1[nH]cnc2cc(Cl)c([N+](=O)[O-])cc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7965",
"routeId": "sa_0c80f49b0a727c517ca6820a",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "7961",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}