Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(c1c(F)ccc(N(Cc2ccccc2)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12
InChiKey
NBAMMNBPYILMMO-UHFFFAOYSA-N
Route Content Hash
713334c6ff42039d127bade3836962d80c3561d285ed6c077a9b98fcfae734bd
Route Signature
5bc58c6ce75aebc14f2fe387f1e079d97f875c4db290e3d26cf54af4e9e0dc90
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": "cmisc0a4m00wi7qdddpvxxt87",
"signature": "5bc58c6ce75aebc14f2fe387f1e079d97f875c4db290e3d26cf54af4e9e0dc90",
"contentHash": "713334c6ff42039d127bade3836962d80c3561d285ed6c077a9b98fcfae734bd",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a4m00wh7qddk4gm5kmj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05540",
"moleculeId": "sc563nc7d37cye1xxu6kzmnr",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sc563nc7d37cye1xxu6kzmnr",
"inchikey": "NBAMMNBPYILMMO-UHFFFAOYSA-N",
"smiles": "O=C(c1c(F)ccc(N(Cc2ccccc2)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a4n00wj7qdd2q3n1729",
"routeId": "cmisc0a4m00wi7qdddpvxxt87",
"moleculeId": "sc563nc7d37cye1xxu6kzmnr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160176865A1;1133;1895658\",\"rsmi\":\"[OH:1][CH:2]([c:3]1[cH:4][nH:5][c:6]2[n:7][cH:8][c:9](-[c:10]3[cH:11][cH:12][cH:13][n:14][cH:15]3)[cH:16][c:17]12)[c:18]1[c:19]([F:20])[c:21]([N:22]([CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[CH2:30][c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[cH:37][cH:38][c:39]1[F:40]>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl.O=C(O)O.O=S(O)(O)=S.[Na+].[Na+].[Na+]>[O:1]=[C:2]([c:3]1[cH:4][nH:5][c:6]2[n:7][cH:8][c:9](-[c:10]3[cH:11][cH:12][cH:13][n:14][cH:15]3)[cH:16][c:17]12)[c:18]1[c:19]([F:20])[c:21]([N:22]([CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[CH2:30][c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[cH:37][cH:38][c:39]1[F:40]\"}",
"molecule": {
"id": "sc563nc7d37cye1xxu6kzmnr",
"inchikey": "NBAMMNBPYILMMO-UHFFFAOYSA-N",
"smiles": "O=C(c1c(F)ccc(N(Cc2ccccc2)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12"
},
"children": [
{
"id": "cmisc0a4n00wk7qddoveqo1qg",
"routeId": "cmisc0a4m00wi7qdddpvxxt87",
"moleculeId": "b7svbidaszlyucttely25q9f",
"parentId": "cmisc0a4n00wj7qdd2q3n1729",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160176865A1;1132;1895657\",\"rsmi\":\"[O:1]=[CH:2][c:18]1[c:19]([F:20])[c:21]([N:22]([CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[CH2:30][c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[cH:37][cH:38][c:39]1[F:40].[cH:3]1[cH:4][nH:5][c:6]2[n:7][cH:8][c:9](-[c:10]3[cH:11][cH:12][cH:13][n:14][cH:15]3)[cH:16][c:17]12>CO.O.[K+].O>[OH:1][CH:2]([c:3]1[cH:4][nH:5][c:6]2[n:7][cH:8][c:9](-[c:10]3[cH:11][cH:12][cH:13][n:14][cH:15]3)[cH:16][c:17]12)[c:18]1[c:19]([F:20])[c:21]([N:22]([CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[CH2:30][c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[cH:37][cH:38][c:39]1[F:40]\"}",
"molecule": {
"id": "b7svbidaszlyucttely25q9f",
"inchikey": "XIQQQDSSTRLFGT-UHFFFAOYSA-N",
"smiles": "OC(c1c(F)ccc(N(Cc2ccccc2)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12"
},
"children": [
{
"id": "cmisc0a4n00wl7qddetqknstm",
"routeId": "cmisc0a4m00wi7qdddpvxxt87",
"moleculeId": "b3apxlgt1wxzuh0hb7m6msvs",
"parentId": "cmisc0a4n00wk7qddoveqo1qg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160176865A1;1131;1895656\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[c:4]([F:5])[c:6]([N:7]([CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23][c:24]1[F:25]>C1CCOC1.O.[Li]CCCC>[O:1]=[CH:2][c:3]1[c:4]([F:5])[c:6]([N:7]([CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23][c:24]1[F:25]\"}",
"molecule": {
"id": "b3apxlgt1wxzuh0hb7m6msvs",
"inchikey": "KDSYLVQBIMAFKJ-UHFFFAOYSA-N",
"smiles": "O=Cc1c(F)ccc(N(Cc2ccccc2)Cc2ccccc2)c1F"
},
"children": [
{
"id": "cmisc0a4n00wn7qddel75e5nq",
"routeId": "cmisc0a4m00wi7qdddpvxxt87",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc0a4n00wl7qddetqknstm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc0a4n00wo7qddodtq801h",
"routeId": "cmisc0a4m00wi7qdddpvxxt87",
"moleculeId": "h8g5vmrqarvzf4rtbz6qgalc",
"parentId": "cmisc0a4n00wl7qddetqknstm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h8g5vmrqarvzf4rtbz6qgalc",
"inchikey": "HSVYPXUANYNLCN-UHFFFAOYSA-N",
"smiles": "Fc1ccc(N(Cc2ccccc2)Cc2ccccc2)c(F)c1"
},
"children": []
}
]
},
{
"id": "cmisc0a4n00wm7qddjyr9nsta",
"routeId": "cmisc0a4m00wi7qdddpvxxt87",
"moleculeId": "id4vm0ol4fq4yyzs95z3jwse",
"parentId": "cmisc0a4n00wk7qddoveqo1qg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "id4vm0ol4fq4yyzs95z3jwse",
"inchikey": "JGBIBMXDDURRQW-UHFFFAOYSA-N",
"smiles": "c1cncc(-c2c[nH]c3nccc-3c2)c1"
},
"children": []
}
]
}
]
}
}