Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCN(CCC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChiKey
GJKRMYDIKYUDRZ-UHFFFAOYSA-N
Route Content Hash
2776fd5fa6a1aaca601b9b38eece56a4f6ec7052bb44f83250cf47399fd3bf00
Route Signature
13f69d603349a68e5020fe446ad3c25e171be99d357773aaf6dbdb7407790756
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0g2j0211boddmol0eteg",
"signature": "b37df171b9529f95654f8a0e0ef9be6eb56167fbc13f51f81c503af5e5e8cf3b",
"contentHash": "749637c8d646839ab2f0bcc3aad7e1e4b13c5a430b21e501aaf1ed638ae12f49",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0g2i020yboddsuw0kgsf",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00161",
"moleculeId": "xu1dzjtjigpynhzdysuvoet0",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "xu1dzjtjigpynhzdysuvoet0",
"inchikey": "GJKRMYDIKYUDRZ-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0g2j0212boddfvt54x95",
"routeId": "cmisc0g2j0211boddmol0eteg",
"moleculeId": "xu1dzjtjigpynhzdysuvoet0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150164876A1;0469;1708790\",\"rsmi\":\"O=[N+:32]([O-])[c:31]1[c:10](-[c:11]2[n:12][cH:13][cH:14][c:15]([C:16](=[O:17])[NH:18][CH2:19][c:20]3[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][cH:29]3)[cH:30]2)[cH:9][c:8]([N:4]([CH2:3][CH2:2][CH3:1])[CH2:5][CH2:6][CH3:7])[cH:34][cH:33]1>CO.[Pd]>[CH3:1][CH2:2][CH2:3][N:4]([CH2:5][CH2:6][CH3:7])[c:8]1[cH:9][c:10](-[c:11]2[n:12][cH:13][cH:14][c:15]([C:16](=[O:17])[NH:18][CH2:19][c:20]3[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][cH:29]3)[cH:30]2)[c:31]([NH2:32])[cH:33][cH:34]1\"}",
"molecule": {
"id": "xu1dzjtjigpynhzdysuvoet0",
"inchikey": "GJKRMYDIKYUDRZ-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1"
},
"children": [
{
"id": "cmisc0g2j0213boddubuylir4",
"routeId": "cmisc0g2j0211boddmol0eteg",
"moleculeId": "vkz3paue342nrgnwiuyxc717",
"parentId": "cmisc0g2j0212boddfvt54x95",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150164876A1;0468;1708789\",\"rsmi\":\"F[c:8]1[cH:9][c:10](-[c:11]2[n:12][cH:13][cH:14][c:15]([C:16](=[O:17])[NH:18][CH2:19][c:20]3[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][cH:29]3)[cH:30]2)[c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]1.[CH3:1][CH2:2][CH2:3][NH:4][CH2:5][CH2:6][CH3:7]>CCN(C(C)C)C(C)C.CN(C)C=O.O>[CH3:1][CH2:2][CH2:3][N:4]([CH2:5][CH2:6][CH3:7])[c:8]1[cH:9][c:10](-[c:11]2[n:12][cH:13][cH:14][c:15]([C:16](=[O:17])[NH:18][CH2:19][c:20]3[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][cH:29]3)[cH:30]2)[c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]1\"}",
"molecule": {
"id": "vkz3paue342nrgnwiuyxc717",
"inchikey": "TZXWUWXKMUPZNK-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)c1ccc([N+](=O)[O-])c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1"
},
"children": [
{
"id": "cmisc0g2k0214boddp4351z7x",
"routeId": "cmisc0g2j0211boddmol0eteg",
"moleculeId": "vewlqks4vnidjzqtam5oa5gq",
"parentId": "cmisc0g2j0213boddubuylir4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vewlqks4vnidjzqtam5oa5gq",
"inchikey": "WEHWNAOGRSTTBQ-UHFFFAOYSA-N",
"smiles": "CCCNCCC"
},
"children": []
},
{
"id": "cmisc0g2k0215boddhbjteyct",
"routeId": "cmisc0g2j0211boddmol0eteg",
"moleculeId": "lgiycybh719yhgupqlm70gf6",
"parentId": "cmisc0g2j0213boddubuylir4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150164876A1;0442;1708769\",\"rsmi\":\"CC1(C)OB([c:18]2[c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24][c:25]([F:26])[cH:27]2)OC1(C)C.Cl[c:17]1[cH:16][c:15]([C:2](=[O:1])[NH:3][CH2:4][c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]2)[cH:30][cH:29][n:28]1>CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.COCCOC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=P(O)(O)O.[K+].[K+].[K+]>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]1)[c:15]1[cH:16][c:17](-[c:18]2[c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24][c:25]([F:26])[cH:27]2)[n:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "lgiycybh719yhgupqlm70gf6",
"inchikey": "MSWZHPXQFBKEHU-UHFFFAOYSA-N",
"smiles": "O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(F)ccc2[N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc0g2k0216bodd87s7kfaf",
"routeId": "cmisc0g2j0211boddmol0eteg",
"moleculeId": "zig5m6hj9rmey8mxcshu196r",
"parentId": "cmisc0g2k0215boddhbjteyct",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zig5m6hj9rmey8mxcshu196r",
"inchikey": "JCPLXROABVMFQO-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(F)ccc2[N+](=O)[O-])OC1(C)C"
},
"children": []
},
{
"id": "cmisc0g2k0217boddyzk8w7d7",
"routeId": "cmisc0g2j0211boddmol0eteg",
"moleculeId": "g2tva06udy2wa9kzvyz91bz2",
"parentId": "cmisc0g2k0215boddhbjteyct",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150164876A1;0439;1708766\",\"rsmi\":\"O[C:2](=[O:1])[c:15]1[cH:16][c:17]([Cl:18])[n:19][cH:20][cH:21]1.[NH2:3][CH2:4][c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]1>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]1)[c:15]1[cH:16][c:17]([Cl:18])[n:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "g2tva06udy2wa9kzvyz91bz2",
"inchikey": "GFZUURFNOHUEMQ-UHFFFAOYSA-N",
"smiles": "O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(Cl)c1"
},
"children": [
{
"id": "cmisc0g2k0218boddyrrk8e85",
"routeId": "cmisc0g2j0211boddmol0eteg",
"moleculeId": "oax2tyx96cb05z7n0ri421nz",
"parentId": "cmisc0g2k0217boddyzk8w7d7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oax2tyx96cb05z7n0ri421nz",
"inchikey": "YKNZTUQUXUXTLE-UHFFFAOYSA-N",
"smiles": "NCc1cccc(C(F)(F)F)c1"
},
"children": []
},
{
"id": "cmisc0g2k0219boddtrphli54",
"routeId": "cmisc0g2j0211boddmol0eteg",
"moleculeId": "puxme6g1qdlnnp8hnuxrlil4",
"parentId": "cmisc0g2k0217boddyzk8w7d7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "puxme6g1qdlnnp8hnuxrlil4",
"inchikey": "QXCOHSRHFCHCHN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccnc(Cl)c1"
},
"children": []
}
]
}
]
}
]
}
]
}
}