Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1ccc2cc(Oc3nc(O)c4ccncc4n3)ccc21
InChiKey
OGJOQXKCDODHAH-UHFFFAOYSA-N
Route Content Hash
f6205aa7ec7543d021e0746940a8ab55032ad865d045e2b331e10c6cd9eef672
Route Signature
458caf6d252b69b24c6cf2f807fa3a928f9a0a60b3b1e8fb1cf82d7c02c1a5b5
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07tn012q5iddtmjcmc1b",
"signature": "458caf6d252b69b24c6cf2f807fa3a928f9a0a60b3b1e8fb1cf82d7c02c1a5b5",
"contentHash": "f6205aa7ec7543d021e0746940a8ab55032ad865d045e2b331e10c6cd9eef672",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07tn012p5iddo7fd0u70",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02444",
"moleculeId": "o0s5e3bpdkl5oxwmg3ilbjra",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "o0s5e3bpdkl5oxwmg3ilbjra",
"inchikey": "OGJOQXKCDODHAH-UHFFFAOYSA-N",
"smiles": "Cn1ccc2cc(Oc3nc(O)c4ccncc4n3)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07tn012r5idduvz2q7gm",
"routeId": "cmisc07tn012q5iddtmjcmc1b",
"moleculeId": "o0s5e3bpdkl5oxwmg3ilbjra",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160194323A1;0423;1902138\",\"rsmi\":\"Cl[c:9]1[n:10][c:11]2[c:12]([cH:13][cH:14][n:15][cH:16]2)[c:17]([OH:18])[n:19]1.[CH3:1][n:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]([OH:8])[cH:20][cH:21][c:22]12>>[CH3:1][n:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]([O:8][c:9]3[n:10][c:11]4[c:12]([cH:13][cH:14][n:15][cH:16]4)[c:17]([OH:18])[n:19]3)[cH:20][cH:21][c:22]12\"}",
"molecule": {
"id": "o0s5e3bpdkl5oxwmg3ilbjra",
"inchikey": "OGJOQXKCDODHAH-UHFFFAOYSA-N",
"smiles": "Cn1ccc2cc(Oc3nc(O)c4ccncc4n3)ccc21"
},
"children": [
{
"id": "cmisc07tn012s5iddn5rddpc7",
"routeId": "cmisc07tn012q5iddtmjcmc1b",
"moleculeId": "dfwdibac4eo2i0ta80jgbk60",
"parentId": "cmisc07tn012r5idduvz2q7gm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160194323A1;0421;1902137\",\"rsmi\":\"c1ccc(C[O:8][c:7]2[cH:6][c:5]3[cH:4][cH:3][n:2]([CH3:1])[c:11]3[cH:10][cH:9]2)cc1>CCO.[Pd]>[CH3:1][n:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]([OH:8])[cH:9][cH:10][c:11]12\"}",
"molecule": {
"id": "dfwdibac4eo2i0ta80jgbk60",
"inchikey": "FNNWTXMUBMHNOD-UHFFFAOYSA-N",
"smiles": "Cn1ccc2cc(O)ccc21"
},
"children": [
{
"id": "cmisc07to012u5iddv7byf4tl",
"routeId": "cmisc07tn012q5iddtmjcmc1b",
"moleculeId": "f3zxnaowbjoppednkczjippz",
"parentId": "cmisc07tn012s5iddn5rddpc7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160194323A1;0419;1902136\",\"rsmi\":\"I[CH3:1].[nH:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]([O:8][CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[cH:16][cH:17][c:18]12>CN(C)C=O.O.[HH].[Na+]>[CH3:1][n:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]([O:8][CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[cH:16][cH:17][c:18]12\"}",
"molecule": {
"id": "f3zxnaowbjoppednkczjippz",
"inchikey": "JMFZKYABNMMQHH-UHFFFAOYSA-N",
"smiles": "Cn1ccc2cc(OCc3ccccc3)ccc21"
},
"children": [
{
"id": "cmisc07to012x5iddgsy4pbxp",
"routeId": "cmisc07tn012q5iddtmjcmc1b",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc07to012u5iddv7byf4tl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc07to012y5iddvl3xej31",
"routeId": "cmisc07tn012q5iddtmjcmc1b",
"moleculeId": "bj5tntoec6iylqcx97cl48ok",
"parentId": "cmisc07to012u5iddv7byf4tl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bj5tntoec6iylqcx97cl48ok",
"inchikey": "JCQLPDZCNSVBMS-UHFFFAOYSA-N",
"smiles": "c1ccc(COc2ccc3[nH]ccc3c2)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07to012t5iddkp0epix7",
"routeId": "cmisc07tn012q5iddtmjcmc1b",
"moleculeId": "a1iz4yhfekjxq97g8v7ndcj3",
"parentId": "cmisc07tn012r5idduvz2q7gm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160194323A1;0409;1902131\",\"rsmi\":\"Cl[c:2]1[n:3][c:4]([Cl:5])[n:6][c:7]2[c:8]1[cH:9][cH:10][n:11][cH:12]2.[OH2:1]>C1CCOC1.Cl.[Na+].O>[OH:1][c:2]1[n:3][c:4]([Cl:5])[n:6][c:7]2[c:8]1[cH:9][cH:10][n:11][cH:12]2\"}",
"molecule": {
"id": "a1iz4yhfekjxq97g8v7ndcj3",
"inchikey": "XIALRQNUNYOSJP-UHFFFAOYSA-N",
"smiles": "Oc1nc(Cl)nc2cnccc12"
},
"children": [
{
"id": "cmisc07to012v5iddmuckyus1",
"routeId": "cmisc07tn012q5iddtmjcmc1b",
"moleculeId": "mh2tmhcus5e58wwd3lvo3hxj",
"parentId": "cmisc07to012t5iddkp0epix7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mh2tmhcus5e58wwd3lvo3hxj",
"inchikey": "YJUVYWACDUJBDG-UHFFFAOYSA-N",
"smiles": "Clc1nc(Cl)c2ccncc2n1"
},
"children": []
},
{
"id": "cmisc07to012w5idd3m340cf9",
"routeId": "cmisc07tn012q5iddtmjcmc1b",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc07to012t5iddkp0epix7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
}
}