Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(c4ncco4)CCC3)cc2)n1
InChiKey
XLCNQCDWYIGCJC-UHFFFAOYSA-N
Route Signature
2cc94458fd47d6f69a7df21203cb2ecb5ac8efba41fe2cadf6ccecf467b0c3ce
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07u5014c5iddlekxjoe5",
"signature": "2cc94458fd47d6f69a7df21203cb2ecb5ac8efba41fe2cadf6ccecf467b0c3ce",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07u5014b5iddg6w30f0u",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04216",
"moleculeId": "tgp88abyodwwt2b3izhmgi2l",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "tgp88abyodwwt2b3izhmgi2l",
"inchikey": "XLCNQCDWYIGCJC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(c4ncco4)CCC3)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07u5014d5iddu9qg2jgs",
"routeId": "cmisc07u5014c5iddlekxjoe5",
"moleculeId": "tgp88abyodwwt2b3izhmgi2l",
"parentId": null,
"reactionStepId": "b998u0ecjx9ic96lkc61b2po",
"isLeaf": false,
"molecule": {
"id": "tgp88abyodwwt2b3izhmgi2l",
"inchikey": "XLCNQCDWYIGCJC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(c4ncco4)CCC3)cc2)n1"
},
"reactionStep": {
"id": "b998u0ecjx9ic96lkc61b2po",
"reactionHash": "e29ca4f8f0cdc45152fee55c006a078d14802c4a5c9d15f1eaec6ec3d6105cff",
"template": null,
"metadata": "{\"ID\":\"US20100144722A1;0958;892495\",\"rsmi\":\"Cl[c:8]1[n:7][c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:33][c:26](-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[n:25]1.[NH2:9][c:10]1[cH:11][cH:12][c:13]([C:14]2([c:15]3[n:16][cH:17][cH:18][o:19]3)[CH2:20][CH2:21][CH2:22]2)[cH:23][cH:24]1>CCCCO.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][c:8]([NH:9][c:10]2[cH:11][cH:12][c:13]([C:14]3([c:15]4[n:16][cH:17][cH:18][o:19]4)[CH2:20][CH2:21][CH2:22]3)[cH:23][cH:24]2)[n:25][c:26](-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[cH:33]1\"}"
},
"children": [
{
"id": "cmisc07u6014e5iddk06xkhj4",
"routeId": "cmisc07u5014c5iddlekxjoe5",
"moleculeId": "zi1wxz06i12qe4e9byvpol92",
"parentId": "cmisc07u5014d5iddu9qg2jgs",
"reactionStepId": "kz58d5x7q7gk2olec8208eao",
"isLeaf": false,
"molecule": {
"id": "zi1wxz06i12qe4e9byvpol92",
"inchikey": "OMXRHBSAPYPCFJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1cc(-c2ccccc2)nc(Cl)n1"
},
"reactionStep": {
"id": "kz58d5x7q7gk2olec8208eao",
"reactionHash": "3a60e370a5a630faed60b43b31083f863a068dced573c8754aa75f99db63eebf",
"template": null,
"metadata": "{\"ID\":\"US20100144722A1;0348;892424\",\"rsmi\":\"Cl[c:6]1[n:7][c:8]([Cl:9])[n:10][c:11](-[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18]1.[CH3:1][C:2]([CH3:3])([CH3:4])[NH2:5]>>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][c:11](-[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18]1\"}"
},
"children": [
{
"id": "cmisc07u6014g5iddishh9inm",
"routeId": "cmisc07u5014c5iddlekxjoe5",
"moleculeId": "sozqktkx4x09inbzl5iuw8tk",
"parentId": "cmisc07u6014e5iddk06xkhj4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sozqktkx4x09inbzl5iuw8tk",
"inchikey": "YBRBMKDOPFTVDT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07u6014h5iddx199nx0w",
"routeId": "cmisc07u5014c5iddlekxjoe5",
"moleculeId": "s0yn96ndt3pjkbz89jdp9beg",
"parentId": "cmisc07u6014e5iddk06xkhj4",
"reactionStepId": "gv47mynsywfgjobx44ufoadu",
"isLeaf": false,
"molecule": {
"id": "s0yn96ndt3pjkbz89jdp9beg",
"inchikey": "VRNSMZDBMUSIFT-UHFFFAOYSA-N",
"smiles": "Clc1cc(-c2ccccc2)nc(Cl)n1"
},
"reactionStep": {
"id": "gv47mynsywfgjobx44ufoadu",
"reactionHash": "0b3d6579a2c27ffb8cf94ea76d9cd730cbb96a16f7be02cb0396c8e8b982646b",
"template": null,
"metadata": "{\"ID\":\"US20100144722A1;0343;892423\",\"rsmi\":\"Cl[c:7]1[n:6][c:4]([Cl:5])[n:3][c:2]([Cl:1])[cH:14]1.OB(O)[c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>C1CCOC1.CC(=O)O.CC(=O)O.COC(C)(C)C.O=C(O)O.[Na+].[Na+].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Cl:1][c:2]1[n:3][c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14]1\"}"
},
"children": [
{
"id": "cmisc07u6014j5idd9bpzkxhe",
"routeId": "cmisc07u5014c5iddlekxjoe5",
"moleculeId": "c2iq0rwbje3d9tjz45ht3v47",
"parentId": "cmisc07u6014h5iddx199nx0w",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c2iq0rwbje3d9tjz45ht3v47",
"inchikey": "DPVIABCMTHHTGB-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)nc(Cl)n1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07u6014k5iddl1axprvq",
"routeId": "cmisc07u5014c5iddlekxjoe5",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
"parentId": "cmisc07u6014h5iddx199nx0w",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wyu0ac67w7zr1yrh8gd7rvdj",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc07u6014f5iddy93clzw1",
"routeId": "cmisc07u5014c5iddlekxjoe5",
"moleculeId": "m9zftloktbg63diox2brpjo8",
"parentId": "cmisc07u5014d5iddu9qg2jgs",
"reactionStepId": "xffmvob6mhk2h0jj8bisl1rs",
"isLeaf": false,
"molecule": {
"id": "m9zftloktbg63diox2brpjo8",
"inchikey": "LARQUMAJVUJZBY-UHFFFAOYSA-N",
"smiles": "Nc1ccc(C2(c3ncco3)CCC2)cc1"
},
"reactionStep": {
"id": "xffmvob6mhk2h0jj8bisl1rs",
"reactionHash": "7c07b8bca5a4997b2fe8a6805c6dce5ddb657d383bcc9bc88c620cf2a7f63d2b",
"template": null,
"metadata": "{\"ID\":\"US20100144722A1;0954;892494\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([C:6]2([c:7]3[n:8][cH:9][cH:10][o:11]3)[CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16]1>CCO.CCOC(C)=O.Cl[Sn]Cl.O.O.[Na+].O>[NH2:1][c:2]1[cH:3][cH:4][c:5]([C:6]2([c:7]3[n:8][cH:9][cH:10][o:11]3)[CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisc07u6014i5iddpfaoo2gr",
"routeId": "cmisc07u5014c5iddlekxjoe5",
"moleculeId": "vk6kqsx12kej5rocagav9no4",
"parentId": "cmisc07u6014f5iddy93clzw1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vk6kqsx12kej5rocagav9no4",
"inchikey": "JHHNUQKJJVWSRX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(C2(c3ncco3)CCC2)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}