Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2c(c1)S(=O)(=O)Nc1c-2ccc2cccnc12
InChiKey
NIYIGRWQEDMEMR-UHFFFAOYSA-N
Route Signature
2ca9f4a98313e3a9d6f357590f4ec684fdc34c0b0a148c42fc09c2b94e6148a6
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d1q01dra8ddyw97ru5w",
"signature": "fb2217425649b32e978edfe33959240ad298f413476dc519df401c8ccc0c1280",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d1q01doa8ddx55fpcwe",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01011",
"moleculeId": "oxw8nzvh23bi2lp7ojk7mtfp",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "oxw8nzvh23bi2lp7ojk7mtfp",
"inchikey": "NIYIGRWQEDMEMR-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(c1)S(=O)(=O)Nc1c-2ccc2cccnc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0d1r01dsa8dd6wgk90ww",
"routeId": "cmisc0d1q01dra8ddyw97ru5w",
"moleculeId": "oxw8nzvh23bi2lp7ojk7mtfp",
"parentId": null,
"reactionStepId": "i0ij81ftohuwaft5jajosm1b",
"isLeaf": false,
"molecule": {
"id": "oxw8nzvh23bi2lp7ojk7mtfp",
"inchikey": "NIYIGRWQEDMEMR-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(c1)S(=O)(=O)Nc1c-2ccc2cccnc12"
},
"reactionStep": {
"id": "i0ij81ftohuwaft5jajosm1b",
"reactionHash": "cf86fffcfa01774cc26d87926f9d17284a728a8dc8c4883b49d6442d7eb51386",
"template": null,
"metadata": "{\"ID\":\"US20140364424A1;1752;1623572\",\"rsmi\":\"N[c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:21][c:20]1[S:17]([NH:16][c:15]1[cH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12][n:13][c:14]21)(=[O:18])=[O:19]>C1CCOC1.CC(=O)O.CC(C)(C)ON=O>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:20]([cH:21]1)[S:17](=[O:18])(=[O:19])[NH:16][c:15]1[c:6]-2[cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12][n:13][c:14]21\"}"
},
"children": [
{
"id": "cmisc0d1r01dta8ddkdz1lga9",
"routeId": "cmisc0d1q01dra8ddyw97ru5w",
"moleculeId": "tmx6kadml29vl76ueo8ayx6i",
"parentId": "cmisc0d1r01dsa8dd6wgk90ww",
"reactionStepId": "eadcdcf4634tzmeeqovxx3ja",
"isLeaf": false,
"molecule": {
"id": "tmx6kadml29vl76ueo8ayx6i",
"inchikey": "YCFVNQSPEZEEBG-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c(S(=O)(=O)Nc2cccc3cccnc23)c1"
},
"reactionStep": {
"id": "eadcdcf4634tzmeeqovxx3ja",
"reactionHash": "813ed5d862bbca5b2b8ca8be6d661fd227ec82857e100039cd3959bcaa1bfb8f",
"template": null,
"metadata": "{\"ID\":\"US20140364424A1;1515;1623517\",\"rsmi\":\"O=[N+:20]([O-])[c:19]1[c:4]([S:5](=[O:6])(=[O:7])[NH:8][c:9]2[c:10]3[n:11][cH:12][cH:13][cH:14][c:15]3[cH:16][cH:17][cH:18]2)[cH:3][c:2]([CH3:1])[cH:22][cH:21]1>CCO.Cl.Cl[Sn]Cl>[CH3:1][c:2]1[cH:3][c:4]([S:5](=[O:6])(=[O:7])[NH:8][c:9]2[c:10]3[n:11][cH:12][cH:13][cH:14][c:15]3[cH:16][cH:17][cH:18]2)[c:19]([NH2:20])[cH:21][cH:22]1\"}"
},
"children": [
{
"id": "cmisc0d1r01dua8ddzbdbi3cb",
"routeId": "cmisc0d1q01dra8ddyw97ru5w",
"moleculeId": "dh7633h698eh8v29co6wz0s0",
"parentId": "cmisc0d1r01dta8ddkdz1lga9",
"reactionStepId": "vfygycostrn5s0c0r04pshpt",
"isLeaf": false,
"molecule": {
"id": "dh7633h698eh8v29co6wz0s0",
"inchikey": "KAJAXOSNXHGVDJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])c(S(=O)(=O)Nc2cccc3cccnc23)c1"
},
"reactionStep": {
"id": "vfygycostrn5s0c0r04pshpt",
"reactionHash": "5a05e4735b6eb32d847ad14039551d9b75f638b6e4906fa33ab90538e1699022",
"template": null,
"metadata": "{\"ID\":\"US20140364424A1;1392;1623479\",\"rsmi\":\"Cl[S:5]([c:4]1[cH:3][c:2]([CH3:1])[cH:24][cH:23][c:19]1[N+:20](=[O:21])[O-:22])(=[O:6])=[O:7].[NH2:8][c:9]1[c:10]2[n:11][cH:12][cH:13][cH:14][c:15]2[cH:16][cH:17][cH:18]1>ClCCl.c1ccncc1>[CH3:1][c:2]1[cH:3][c:4]([S:5](=[O:6])(=[O:7])[NH:8][c:9]2[c:10]3[n:11][cH:12][cH:13][cH:14][c:15]3[cH:16][cH:17][cH:18]2)[c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]1\"}"
},
"children": [
{
"id": "cmisc0d1r01dva8ddlcypqoa4",
"routeId": "cmisc0d1q01dra8ddyw97ru5w",
"moleculeId": "cvbie9vtr1efw20q3i4r1uij",
"parentId": "cmisc0d1r01dua8ddzbdbi3cb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cvbie9vtr1efw20q3i4r1uij",
"inchikey": "BMYVMTZPQQYAJR-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])c(S(=O)(=O)Cl)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d1r01dwa8dd95j6kbj5",
"routeId": "cmisc0d1q01dra8ddyw97ru5w",
"moleculeId": "hq3am8wykop3xjhvdccz97ci",
"parentId": "cmisc0d1r01dua8ddzbdbi3cb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hq3am8wykop3xjhvdccz97ci",
"inchikey": "WREVVZMUNPAPOV-UHFFFAOYSA-N",
"smiles": "Nc1cccc2cccnc12"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}