Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCN(Cc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChiKey
PEAWRZYPKVFBPF-UHFFFAOYSA-N
Route Signature
53dc4f5b2477173f01bd6fdde6832df57c070f86b970f1dc12ae4d175c54331e
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fzp01mjboddhxno7zwd",
"signature": "c19408cb147f3f22f4d1c03594beafa1773bce6668fb0008b3177ee90151bc17",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fzl01lpbodd0t0m3c57",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00369",
"moleculeId": "z5zdkhj8856ewp3ljdhsoi9p",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "z5zdkhj8856ewp3ljdhsoi9p",
"inchikey": "PEAWRZYPKVFBPF-UHFFFAOYSA-N",
"smiles": "CCCCCN(Cc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fzq01mkboddxw2r4um8",
"routeId": "cmisc0fzp01mjboddhxno7zwd",
"moleculeId": "z5zdkhj8856ewp3ljdhsoi9p",
"parentId": null,
"reactionStepId": "u42ntry1beits82qkss9xtwt",
"isLeaf": false,
"molecule": {
"id": "z5zdkhj8856ewp3ljdhsoi9p",
"inchikey": "PEAWRZYPKVFBPF-UHFFFAOYSA-N",
"smiles": "CCCCCN(Cc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1"
},
"reactionStep": {
"id": "u42ntry1beits82qkss9xtwt",
"reactionHash": "98d10cc87e564b1fe94151eb3c80ee8acd8ccc983937853996b0e549ddb58d02",
"template": null,
"metadata": "{\"ID\":\"US20060074111A1;0479;338742\",\"rsmi\":\"CC[O:17][C:15]([CH2:14][O:13][c:12]1[c:10]([CH3:11])[cH:9][c:8]([CH2:7][N:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[c:20]2[cH:21][cH:22][cH:23][c:24](-[c:25]3[cH:26][cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34]3)[cH:35]2)[cH:19][cH:18]1)=[O:16]>C1CCOC1.CO.[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][N:6]([CH2:7][c:8]1[cH:9][c:10]([CH3:11])[c:12]([O:13][CH2:14][C:15](=[O:16])[OH:17])[cH:18][cH:19]1)[c:20]1[cH:21][cH:22][cH:23][c:24](-[c:25]2[cH:26][cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34]2)[cH:35]1\"}"
},
"children": [
{
"id": "cmisc0fzq01mlboddimdjjxx6",
"routeId": "cmisc0fzp01mjboddhxno7zwd",
"moleculeId": "ymiez90st1v7vuzk6z2t2i99",
"parentId": "cmisc0fzq01mkboddxw2r4um8",
"reactionStepId": "kybtdg10u9ritcagkjvg02ge",
"isLeaf": false,
"molecule": {
"id": "ymiez90st1v7vuzk6z2t2i99",
"inchikey": "OZZCTIIDZSKGRP-UHFFFAOYSA-N",
"smiles": "CCCCCN(Cc1ccc(OCC(=O)OCC)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1"
},
"reactionStep": {
"id": "kybtdg10u9ritcagkjvg02ge",
"reactionHash": "28df50657fa1f8a69184292a96ffcee0554c6075f1cab4c852d8c440be2f7caf",
"template": null,
"metadata": "{\"ID\":\"US20060074111A1;0234;338674\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][c:10]([CH3:11])[c:12]([O:13][CH2:14][C:15](=[O:16])[O:17][CH2:18][CH3:19])[cH:20][cH:21]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:22]1[cH:23][cH:24][cH:25][c:26](-[c:27]2[cH:28][cH:29][c:30]([C:31]([F:32])([F:33])[F:34])[cH:35][cH:36]2)[cH:37]1>CC#N.CCN(C(C)C)C(C)C>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][N:6]([CH2:7][c:8]1[cH:9][c:10]([CH3:11])[c:12]([O:13][CH2:14][C:15](=[O:16])[O:17][CH2:18][CH3:19])[cH:20][cH:21]1)[c:22]1[cH:23][cH:24][cH:25][c:26](-[c:27]2[cH:28][cH:29][c:30]([C:31]([F:32])([F:33])[F:34])[cH:35][cH:36]2)[cH:37]1\"}"
},
"children": [
{
"id": "cmisc0fzq01mmbodd4twdmdql",
"routeId": "cmisc0fzp01mjboddhxno7zwd",
"moleculeId": "wwtmktvbngbyfmyxpzd0zkku",
"parentId": "cmisc0fzq01mlboddimdjjxx6",
"reactionStepId": "b87molgiedwawysmmr8bm218",
"isLeaf": false,
"molecule": {
"id": "wwtmktvbngbyfmyxpzd0zkku",
"inchikey": "YGDDSWMCADDCTP-UHFFFAOYSA-N",
"smiles": "CCCCCNc1cccc(-c2ccc(C(F)(F)F)cc2)c1"
},
"reactionStep": {
"id": "b87molgiedwawysmmr8bm218",
"reactionHash": "5ea44f50868a1b77b39d243bbd480730b9ef312e67ccb32b51930898f8829232",
"template": null,
"metadata": "{\"ID\":\"US20060074111A1;0215;338668\",\"rsmi\":\"O=[CH:5][CH2:4][CH2:3][CH2:2][CH3:1].[NH2:6][c:7]1[cH:8][cH:9][cH:10][c:11](-[c:12]2[cH:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[cH:22]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[cH:8][cH:9][cH:10][c:11](-[c:12]2[cH:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[cH:22]1\"}"
},
"children": [
{
"id": "cmisc0fzq01mobodd9d6w353s",
"routeId": "cmisc0fzp01mjboddhxno7zwd",
"moleculeId": "gon0isvx3yj3k0m4jddt2t49",
"parentId": "cmisc0fzq01mmbodd4twdmdql",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gon0isvx3yj3k0m4jddt2t49",
"inchikey": "HGBOYTHUEUWSSQ-UHFFFAOYSA-N",
"smiles": "CCCCC=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fzq01mpboddarvs9y17",
"routeId": "cmisc0fzp01mjboddhxno7zwd",
"moleculeId": "wqdmlmjood27ah0geo19rq21",
"parentId": "cmisc0fzq01mmbodd4twdmdql",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wqdmlmjood27ah0geo19rq21",
"inchikey": "RTSCKIULIJLTHO-UHFFFAOYSA-N",
"smiles": "Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0fzq01mnboddflbjmcg9",
"routeId": "cmisc0fzp01mjboddhxno7zwd",
"moleculeId": "mjxthunauue39oanrjca8h2h",
"parentId": "cmisc0fzq01mlboddimdjjxx6",
"reactionStepId": "ymzwdsdfyjoo6tkozlhte810",
"isLeaf": false,
"molecule": {
"id": "mjxthunauue39oanrjca8h2h",
"inchikey": "LFQVAPPPNNRBAH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc(CBr)cc1C"
},
"reactionStep": {
"id": "ymzwdsdfyjoo6tkozlhte810",
"reactionHash": "4938995dade2649494f3e8ceceec5f7d2cc8245f3770240dbf121a529a3eff83",
"template": null,
"metadata": "{\"ID\":\"US20060074111A1;0203;338664\",\"rsmi\":\"BrC(Br)(Br)[Br:14].O[CH2:13][c:12]1[cH:11][c:9]([CH3:10])[c:8]([O:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:16][cH:15]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([CH2:13][Br:14])[cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisc0fzq01mqbodd477tw7sj",
"routeId": "cmisc0fzp01mjboddhxno7zwd",
"moleculeId": "gqpjuc094lyi4ogtblhkjyxy",
"parentId": "cmisc0fzq01mnboddflbjmcg9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gqpjuc094lyi4ogtblhkjyxy",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fzq01mrboddyu9qua7c",
"routeId": "cmisc0fzp01mjboddhxno7zwd",
"moleculeId": "qrtdny96a95tnf0hozlj6x2z",
"parentId": "cmisc0fzq01mnboddflbjmcg9",
"reactionStepId": "jjundkbw0pfucrdmtwy3x58n",
"isLeaf": false,
"molecule": {
"id": "qrtdny96a95tnf0hozlj6x2z",
"inchikey": "AFFKOLQGRWKEBK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc(CO)cc1C"
},
"reactionStep": {
"id": "jjundkbw0pfucrdmtwy3x58n",
"reactionHash": "319db0bc283f516b680c0aa6fd37a146b8b05db04fe7335ae31d50011f2d2607",
"template": null,
"metadata": "{\"ID\":\"US20060074111A1;0197;338663\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([CH2:13][OH:14])[cH:15][cH:16]1>CC#N.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([CH2:13][OH:14])[cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisc0fzr01msboddanbgp5t1",
"routeId": "cmisc0fzp01mjboddhxno7zwd",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisc0fzq01mrboddyu9qua7c",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fzr01mtbodd4fnm50ks",
"routeId": "cmisc0fzp01mjboddhxno7zwd",
"moleculeId": "b73llebc8hl2eoevsglubtij",
"parentId": "cmisc0fzq01mrboddyu9qua7c",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "HSKGHUJMBLYPDO-UHFFFAOYSA-N",
"smiles": "Cc1cc(CO)ccc1O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}