Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCNc1nc(N)c2[nH]c(=O)n(CCC3CCCCO3)c2n1
InChiKey
AIUOYOQDUJBSLH-UHFFFAOYSA-N
Route Content Hash
c27e18c1e365dba3e94e2bff2b36f929cfc514c1e6873c9699d0840dddda7dc3
Route Signature
939cd18c7a0c44936490429c12ff21a99b013367606de28f16eb2ea374767a8b
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a9q01e37qddq1tqwdim",
"signature": "939cd18c7a0c44936490429c12ff21a99b013367606de28f16eb2ea374767a8b",
"contentHash": "c27e18c1e365dba3e94e2bff2b36f929cfc514c1e6873c9699d0840dddda7dc3",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a9p01e27qddx205kfen",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03677",
"moleculeId": "he0ccshzs6lbi22gxnrtnoj3",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "he0ccshzs6lbi22gxnrtnoj3",
"inchikey": "AIUOYOQDUJBSLH-UHFFFAOYSA-N",
"smiles": "CCCCNc1nc(N)c2[nH]c(=O)n(CCC3CCCCO3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9q01e47qddc5evv6j7",
"routeId": "cmisc0a9q01e37qddq1tqwdim",
"moleculeId": "he0ccshzs6lbi22gxnrtnoj3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07977344B2;1802;1091529\",\"rsmi\":\"C[O:13][c:12]1[n:11][c:10]2[c:8]([NH2:9])[n:7][c:6]([NH:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:24][c:23]2[n:14]1[CH2:15][CH2:16][CH:17]1[CH2:18][CH2:19][CH2:20][CH2:21][O:22]1>C1=COC=CO1.CO.Cl.O.O=C(O)O.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][c:8]([NH2:9])[c:10]2[nH:11][c:12](=[O:13])[n:14]([CH2:15][CH2:16][CH:17]3[CH2:18][CH2:19][CH2:20][CH2:21][O:22]3)[c:23]2[n:24]1\"}",
"molecule": {
"id": "he0ccshzs6lbi22gxnrtnoj3",
"inchikey": "AIUOYOQDUJBSLH-UHFFFAOYSA-N",
"smiles": "CCCCNc1nc(N)c2[nH]c(=O)n(CCC3CCCCO3)c2n1"
},
"children": [
{
"id": "cmisc0a9q01e57qdd6rhlkun2",
"routeId": "cmisc0a9q01e37qddq1tqwdim",
"moleculeId": "ki5ickqpmfolf0nn2gfb1s48",
"parentId": "cmisc0a9q01e47qddc5evv6j7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07977344B2;0894;1091348\",\"rsmi\":\"CS(=O)(=O)O[CH2:16][CH2:17][CH:18]1[CH2:19][CH2:20][CH2:21][CH2:22][O:23]1.[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][c:8]([NH2:9])[c:10]2[n:11][c:12]([O:13][CH3:14])[nH:15][c:24]2[n:25]1>CN(C)C=O.O=C(O)C(F)(F)F.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][c:8]([NH2:9])[c:10]2[n:11][c:12]([O:13][CH3:14])[n:15]([CH2:16][CH2:17][CH:18]3[CH2:19][CH2:20][CH2:21][CH2:22][O:23]3)[c:24]2[n:25]1\"}",
"molecule": {
"id": "ki5ickqpmfolf0nn2gfb1s48",
"inchikey": "VGGYORLSBXZOHE-UHFFFAOYSA-N",
"smiles": "CCCCNc1nc(N)c2nc(OC)n(CCC3CCCCO3)c2n1"
},
"children": [
{
"id": "cmisc0a9q01e67qddwvgnhy7v",
"routeId": "cmisc0a9q01e37qddq1tqwdim",
"moleculeId": "gb5k3vzeqf0hlqp7fve6r1y9",
"parentId": "cmisc0a9q01e57qdd6rhlkun2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gb5k3vzeqf0hlqp7fve6r1y9",
"inchikey": "RVTDDDHCKKSRED-UHFFFAOYSA-N",
"smiles": "CCCCNc1nc(N)c2nc(OC)[nH]c2n1"
},
"children": []
},
{
"id": "cmisc0a9q01e77qddbtuoenek",
"routeId": "cmisc0a9q01e37qddq1tqwdim",
"moleculeId": "hgtp5kxag62kl7a4rpi96s8d",
"parentId": "cmisc0a9q01e57qdd6rhlkun2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07977344B2;0845;1091337\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12][O:13]1>CCN(CC)CC.ClCCl.O=C(O)O.[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12][O:13]1\"}",
"molecule": {
"id": "hgtp5kxag62kl7a4rpi96s8d",
"inchikey": "LEIOPBDFZAZNQY-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCC1CCCCO1"
},
"children": [
{
"id": "cmisc0a9r01e87qddwo2lf88r",
"routeId": "cmisc0a9q01e37qddq1tqwdim",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0a9q01e77qddbtuoenek",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0a9r01e97qddlvgxfr0z",
"routeId": "cmisc0a9q01e37qddq1tqwdim",
"moleculeId": "a0c8z36nux052rqglhlvm3cp",
"parentId": "cmisc0a9q01e77qddbtuoenek",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07977344B2;0842;1091336\",\"rsmi\":\"[O:1]=[CH:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][O:9]1>CCO.B.[Na+]>[OH:1][CH2:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][O:9]1\"}",
"molecule": {
"id": "a0c8z36nux052rqglhlvm3cp",
"inchikey": "XJBHWDKRZXYEDL-UHFFFAOYSA-N",
"smiles": "OCCC1CCCCO1"
},
"children": [
{
"id": "cmisc0a9r01ea7qdd3rgc8fk9",
"routeId": "cmisc0a9q01e37qddq1tqwdim",
"moleculeId": "pd8k6pdw0aeyh8nw6a6g6h1g",
"parentId": "cmisc0a9r01e97qddlvgxfr0z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pd8k6pdw0aeyh8nw6a6g6h1g",
"inchikey": "GILZHONTPSTKOK-UHFFFAOYSA-N",
"smiles": "O=CCC1CCCCO1"
},
"children": []
}
]
}
]
}
]
}
]
}
}