Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cc(C#N)c(N2CCC(S(=O)(=O)NC(=O)Cc3ccc(OC)c(C)c3)CC2)nc1C
InChiKey
IVYPBAKROSECGK-UHFFFAOYSA-N
Route Content Hash
e2145a8a3a04667ece163e8bbdb1e7058fed401f373fceac88ea3ab8cd6c2280
Route Signature
e709785efb43f400c4d937c89d4a86bd9ff1f08d47b692d4ca3b9201c8a77767
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fuq00x3bodd6gau3v0s",
"signature": "32a1361bb2f3cdb5dd1e5c2c6b410e5861d69ba0c8ead86aa6a67e53092c2beb",
"contentHash": "1a74eb936952b7913e805ecc2a81263b47b24e726b7a32bebd609b7ca4ff8a1e",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0fuk00w1bodd81rbmc3w",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00491",
"moleculeId": "nkxztsw8775bmz0dxldz9l66",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nkxztsw8775bmz0dxldz9l66",
"inchikey": "IVYPBAKROSECGK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(N2CCC(S(=O)(=O)NC(=O)Cc3ccc(OC)c(C)c3)CC2)nc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 9
},
"rootNode": {
"id": "cmisc0fur00x4boddqxogtdtm",
"routeId": "cmisc0fuq00x3bodd6gau3v0s",
"moleculeId": "nkxztsw8775bmz0dxldz9l66",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090312368A1;0273;807650\",\"rsmi\":\"O[C:19](=[O:20])[CH2:21][c:22]1[cH:23][c:24]([CH3:25])[c:26]([O:27][CH3:28])[cH:29][cH:30]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][CH:14]([S:15](=[O:16])(=[O:17])[NH2:18])[CH2:31][CH2:32]2)[c:33]([C:34]#[N:35])[cH:36]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)c1ccncc1.ClCCl.F[B-](F)(F)F.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][CH:14]([S:15](=[O:16])(=[O:17])[NH:18][C:19](=[O:20])[CH2:21][c:22]3[cH:23][c:24]([CH3:25])[c:26]([O:27][CH3:28])[cH:29][cH:30]3)[CH2:31][CH2:32]2)[c:33]([C:34]#[N:35])[cH:36]1\"}",
"molecule": {
"id": "nkxztsw8775bmz0dxldz9l66",
"inchikey": "IVYPBAKROSECGK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(N2CCC(S(=O)(=O)NC(=O)Cc3ccc(OC)c(C)c3)CC2)nc1C"
},
"children": [
{
"id": "cmisc0fur00x5bodd0gpdvhqe",
"routeId": "cmisc0fuq00x3bodd6gau3v0s",
"moleculeId": "dx0kov9p28caten6wfzjw1e4",
"parentId": "cmisc0fur00x4boddqxogtdtm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090312368A1;0255;807642\",\"rsmi\":\"Cl[c:10]1[n:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:24][c:21]1[C:22]#[N:23].[NH:11]1[CH2:12][CH2:13][CH:14]([S:15]([NH2:16])(=[O:17])=[O:18])[CH2:19][CH2:20]1>CCN(C(C)C)C(C)C.CCO.O.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][CH:14]([S:15]([NH2:16])(=[O:17])=[O:18])[CH2:19][CH2:20]2)[c:21]([C:22]#[N:23])[cH:24]1\"}",
"molecule": {
"id": "dx0kov9p28caten6wfzjw1e4",
"inchikey": "MJBVTBBCYANZGV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(N2CCC(S(N)(=O)=O)CC2)nc1C"
},
"children": [
{
"id": "cmisc0fur00x7bodd6xyrmzd4",
"routeId": "cmisc0fuq00x3bodd6gau3v0s",
"moleculeId": "c0zzlu9v7fh19ea4o52su55u",
"parentId": "cmisc0fur00x5bodd0gpdvhqe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c0zzlu9v7fh19ea4o52su55u",
"inchikey": "QXZBVLFURRXJLB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(Cl)nc1C"
},
"children": []
},
{
"id": "cmisc0fur00x8boddrrfcxmd2",
"routeId": "cmisc0fuq00x3bodd6gau3v0s",
"moleculeId": "lnwyb559u2l6lrwlwi363p0l",
"parentId": "cmisc0fur00x5bodd0gpdvhqe",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090312368A1;0253;807641\",\"rsmi\":\"O=C(OCc1ccccc1)[N:8]1[CH2:7][CH2:6][CH:5]([S:2]([NH2:1])(=[O:3])=[O:4])[CH2:10][CH2:9]1>CO.O.O.[Pd+2]>[NH2:1][S:2](=[O:3])(=[O:4])[CH:5]1[CH2:6][CH2:7][NH:8][CH2:9][CH2:10]1\"}",
"molecule": {
"id": "lnwyb559u2l6lrwlwi363p0l",
"inchikey": "SMXMELMJCICPJG-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)C1CCNCC1"
},
"children": [
{
"id": "cmisc0fur00x9bodda3acd6hk",
"routeId": "cmisc0fuq00x3bodd6gau3v0s",
"moleculeId": "b5fg3q9jrvxwk6ya4wpgfp44",
"parentId": "cmisc0fur00x8boddrrfcxmd2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090312368A1;0251;807640\",\"rsmi\":\"Cl[S:2](=[O:3])(=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19][CH2:20]1.[NH3:1]>C1CCOC1>[NH2:1][S:2](=[O:3])(=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19][CH2:20]1\"}",
"molecule": {
"id": "b5fg3q9jrvxwk6ya4wpgfp44",
"inchikey": "UWHWFKKNOBFVRC-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)C1CCN(C(=O)OCc2ccccc2)CC1"
},
"children": [
{
"id": "cmisc0fur00xaboddq92jyrhz",
"routeId": "cmisc0fuq00x3bodd6gau3v0s",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0fur00x9bodda3acd6hk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc0fus00xbboddh3ulilq9",
"routeId": "cmisc0fuq00x3bodd6gau3v0s",
"moleculeId": "cjeajdq7b0lqfm6jywvu6owf",
"parentId": "cmisc0fur00x9bodda3acd6hk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cjeajdq7b0lqfm6jywvu6owf",
"inchikey": "HEGCWAOVTPVFBJ-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)N1CCC(S(=O)(=O)Cl)CC1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0fur00x6boddn0ozekt5",
"routeId": "cmisc0fuq00x3bodd6gau3v0s",
"moleculeId": "o6hbjmatotuq6rdjrmlaet8c",
"parentId": "cmisc0fur00x4boddqxogtdtm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o6hbjmatotuq6rdjrmlaet8c",
"inchikey": "GYBWDAKGSPTODN-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC(=O)O)cc1C"
},
"children": []
}
]
}
}