Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc(F)c(-c2c(F)cc(C3(C#N)CCOCC3)cc2F)n1
InChiKey
IGFOFNFCXYNHKP-UHFFFAOYSA-N
Route Signature
aec6b092ded81cda7a35d4820c9bf85cd3229928b343a256d76a9f6fef9390a1
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0abg01kd7qdd3zdkjuzm",
"signature": "aec6b092ded81cda7a35d4820c9bf85cd3229928b343a256d76a9f6fef9390a1",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0abg01kc7qddpuh25g5a",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04666",
"moleculeId": "vzw1gmnsk2lpbz4n3nxmvwt5",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vzw1gmnsk2lpbz4n3nxmvwt5",
"inchikey": "IGFOFNFCXYNHKP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(-c2c(F)cc(C3(C#N)CCOCC3)cc2F)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0abh01ke7qddxpyr313g",
"routeId": "cmisc0abg01kd7qdd3zdkjuzm",
"moleculeId": "vzw1gmnsk2lpbz4n3nxmvwt5",
"parentId": null,
"reactionStepId": "wpgn8a3a1bzcvzhmajze7j68",
"isLeaf": false,
"molecule": {
"id": "vzw1gmnsk2lpbz4n3nxmvwt5",
"inchikey": "IGFOFNFCXYNHKP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(-c2c(F)cc(C3(C#N)CCOCC3)cc2F)n1"
},
"reactionStep": {
"id": "wpgn8a3a1bzcvzhmajze7j68",
"reactionHash": "30da415c310f381de49fcb951e43110167a9cbe180b6253dd1c080bf65d6e78e",
"template": null,
"metadata": "{\"ID\":\"US20140228363A1;0457;1564440\",\"rsmi\":\"Br[CH2:16][CH2:17][O:18][CH2:19][CH2:20]Br.[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]([CH2:13][C:14]#[N:15])[cH:21][c:22]2[F:23])[c:24]([F:25])[cH:26][cH:27]1>CS(C)=O.O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]([C:13]3([C:14]#[N:15])[CH2:16][CH2:17][O:18][CH2:19][CH2:20]3)[cH:21][c:22]2[F:23])[c:24]([F:25])[cH:26][cH:27]1\"}"
},
"children": [
{
"id": "cmisc0abh01kf7qddgl6ajzgo",
"routeId": "cmisc0abg01kd7qdd3zdkjuzm",
"moleculeId": "xz0prtfxk2aa65dhf3risipn",
"parentId": "cmisc0abh01ke7qddxpyr313g",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xz0prtfxk2aa65dhf3risipn",
"inchikey": "FOZVXADQAHVUSV-UHFFFAOYSA-N",
"smiles": "BrCCOCCBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0abh01kg7qddwaj76gj5",
"routeId": "cmisc0abg01kd7qdd3zdkjuzm",
"moleculeId": "yne7vaherbap4canwhkc9jbn",
"parentId": "cmisc0abh01ke7qddxpyr313g",
"reactionStepId": "qisjtedv4vyrwxi84q0ct3if",
"isLeaf": false,
"molecule": {
"id": "yne7vaherbap4canwhkc9jbn",
"inchikey": "CUGLLDIXLDZLEX-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(-c2c(F)cc(CC#N)cc2F)n1"
},
"reactionStep": {
"id": "qisjtedv4vyrwxi84q0ct3if",
"reactionHash": "d3959c7a034c2cf7056dd9353129e9959cd3d33a61f8ffe5fb9b9117856803eb",
"template": null,
"metadata": "{\"ID\":\"US20140228363A1;0451;1564439\",\"rsmi\":\"Br[CH2:13][c:12]1[cH:11][c:9]([F:10])[c:8](-[c:7]2[n:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:22][cH:21][c:19]2[F:20])[c:17]([F:18])[cH:16]1.C[C:14]#[N:15]>O.C#N.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]([CH2:13][C:14]#[N:15])[cH:16][c:17]2[F:18])[c:19]([F:20])[cH:21][cH:22]1\"}"
},
"children": [
{
"id": "cmisc0abh01kh7qddpg109amn",
"routeId": "cmisc0abg01kd7qdd3zdkjuzm",
"moleculeId": "nlq01bq7ghnogmm5jsnnq6nh",
"parentId": "cmisc0abh01kg7qddwaj76gj5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nlq01bq7ghnogmm5jsnnq6nh",
"inchikey": "WEVYAHXRMPXWCK-UHFFFAOYSA-N",
"smiles": "CC#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0abh01ki7qddolgtghw2",
"routeId": "cmisc0abg01kd7qdd3zdkjuzm",
"moleculeId": "cbxd9on5zjobuedom9385vp7",
"parentId": "cmisc0abh01kg7qddwaj76gj5",
"reactionStepId": "j24xpm9fijpx2sg6w5e6f0q7",
"isLeaf": false,
"molecule": {
"id": "cbxd9on5zjobuedom9385vp7",
"inchikey": "CBKWMUICTRNZKT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(-c2c(F)cc(CBr)cc2F)n1"
},
"reactionStep": {
"id": "j24xpm9fijpx2sg6w5e6f0q7",
"reactionHash": "48ff0d58df1d638d0e9cfb704848c647e5bfb5cee77589cbf93ab2cf7ff44efb",
"template": null,
"metadata": "{\"ID\":\"US20140228363A1;0449;1564438\",\"rsmi\":\"Br[Br:14].O[CH2:13][c:12]1[cH:11][c:9]([F:10])[c:8](-[c:7]2[n:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:21][cH:20][c:18]2[F:19])[c:16]([F:17])[cH:15]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]([CH2:13][Br:14])[cH:15][c:16]2[F:17])[c:18]([F:19])[cH:20][cH:21]1\"}"
},
"children": [
{
"id": "cmisc0abh01kj7qddx7ah37o5",
"routeId": "cmisc0abg01kd7qdd3zdkjuzm",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0abh01ki7qddolgtghw2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0abh01kk7qddiabbzkbv",
"routeId": "cmisc0abg01kd7qdd3zdkjuzm",
"moleculeId": "tfd2o5ftud37aj1ws95z93cz",
"parentId": "cmisc0abh01ki7qddolgtghw2",
"reactionStepId": "kwqw301pkpj5rrqroo7cwrhv",
"isLeaf": false,
"molecule": {
"id": "tfd2o5ftud37aj1ws95z93cz",
"inchikey": "XHTYZFNPLGFTNP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(-c2c(F)cc(CO)cc2F)n1"
},
"reactionStep": {
"id": "kwqw301pkpj5rrqroo7cwrhv",
"reactionHash": "09d469c9536f8f538ec2a890812fdcbb58f56e34903df0ef0c0cf98fa3f7f222",
"template": null,
"metadata": "{\"ID\":\"US20140228363A1;0264;1564381\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]([CH:13]=[O:14])[cH:15][c:16]2[F:17])[c:18]([F:19])[cH:20][cH:21]1>C1CCOC1.O.B.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]([CH2:13][OH:14])[cH:15][c:16]2[F:17])[c:18]([F:19])[cH:20][cH:21]1\"}"
},
"children": [
{
"id": "cmisc0abh01kl7qddaqgap161",
"routeId": "cmisc0abg01kd7qdd3zdkjuzm",
"moleculeId": "sggxv7wj7e4wsrjg3y8uiier",
"parentId": "cmisc0abh01kk7qddiabbzkbv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sggxv7wj7e4wsrjg3y8uiier",
"inchikey": "BRWDGCNNMDNRLC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(-c2c(F)cc(C=O)cc2F)n1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}