Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1nnc(NC(=O)NCCCN2CC(Cc3ccc(Cl)cc3)C2)s1
InChiKey
DUMNLPJMDXISKG-UHFFFAOYSA-N
Route Content Hash
a969d42b88dbe16d8713696954f0ce33c114cda169c3f36eba59a3d914cc1eed
Route Signature
493d3e7f1e0ce636cd443a4dfa7f9c7fa1ac42a2bce3313c79811347b7db835e
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07rx00vt5iddszjguspb",
"signature": "493d3e7f1e0ce636cd443a4dfa7f9c7fa1ac42a2bce3313c79811347b7db835e",
"contentHash": "a969d42b88dbe16d8713696954f0ce33c114cda169c3f36eba59a3d914cc1eed",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07rx00vs5iddkwvvpvkd",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09147",
"moleculeId": "d9ebtbuy4psbiep73oi7yplh",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "d9ebtbuy4psbiep73oi7yplh",
"inchikey": "DUMNLPJMDXISKG-UHFFFAOYSA-N",
"smiles": "CCc1nnc(NC(=O)NCCCN2CC(Cc3ccc(Cl)cc3)C2)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07rx00vu5iddddr7knk7",
"routeId": "cmisc07rx00vt5iddszjguspb",
"moleculeId": "d9ebtbuy4psbiep73oi7yplh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050222118A1;0327;287602\",\"rsmi\":\"[NH2:10][CH2:11][CH2:12][CH2:13][N:14]1[CH2:15][CH:16]([CH2:17][c:18]2[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:25]1.c1ccc(O[C:8]([NH:7][c:6]2[n:5][n:4][c:3]([CH2:2][CH3:1])[s:26]2)=[O:9])cc1>CS(C)=O>[CH3:1][CH2:2][c:3]1[n:4][n:5][c:6]([NH:7][C:8](=[O:9])[NH:10][CH2:11][CH2:12][CH2:13][N:14]2[CH2:15][CH:16]([CH2:17][c:18]3[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]3)[CH2:25]2)[s:26]1\"}",
"molecule": {
"id": "d9ebtbuy4psbiep73oi7yplh",
"inchikey": "DUMNLPJMDXISKG-UHFFFAOYSA-N",
"smiles": "CCc1nnc(NC(=O)NCCCN2CC(Cc3ccc(Cl)cc3)C2)s1"
},
"children": [
{
"id": "cmisc07rx00vv5iddg1ppq8iz",
"routeId": "cmisc07rx00vt5iddszjguspb",
"moleculeId": "g2sr6hgexoft4v4ri3r4xsvs",
"parentId": "cmisc07rx00vu5iddddr7knk7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050222118A1;0257;287574\",\"rsmi\":\"Cl[C:8](=[O:9])[O:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1.[CH3:1][CH2:2][c:3]1[n:4][n:5][c:6]([NH2:7])[s:17]1>ClCCl.c1ccncc1>[CH3:1][CH2:2][c:3]1[n:4][n:5][c:6]([NH:7][C:8](=[O:9])[O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[s:17]1\"}",
"molecule": {
"id": "g2sr6hgexoft4v4ri3r4xsvs",
"inchikey": "AQVSVNPMMUQBOB-UHFFFAOYSA-N",
"smiles": "CCc1nnc(NC(=O)Oc2ccccc2)s1"
},
"children": [
{
"id": "cmisc07ry00vx5idddxe482cs",
"routeId": "cmisc07rx00vt5iddszjguspb",
"moleculeId": "cw4f6sedgwlhrhfmv8dz40b9",
"parentId": "cmisc07rx00vv5iddg1ppq8iz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cw4f6sedgwlhrhfmv8dz40b9",
"inchikey": "QXTRPGAMVIONMK-UHFFFAOYSA-N",
"smiles": "CCc1nnc(N)s1"
},
"children": []
},
{
"id": "cmisc07ry00vy5idd07krmsjm",
"routeId": "cmisc07rx00vt5iddszjguspb",
"moleculeId": "wztzv3c2x4ih5aunzfp4b33w",
"parentId": "cmisc07rx00vv5iddg1ppq8iz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wztzv3c2x4ih5aunzfp4b33w",
"inchikey": "AHWALFGBDFAJAI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc07ry00vw5iddnpeyytdm",
"routeId": "cmisc07rx00vt5iddszjguspb",
"moleculeId": "harakg1kvxgpheh2v2g2fbu9",
"parentId": "cmisc07rx00vu5iddddr7knk7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050222118A1;0233;287557\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH:7]([CH2:8][c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]2)[CH2:16]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH:7]([CH2:8][c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]2)[CH2:16]1\"}",
"molecule": {
"id": "harakg1kvxgpheh2v2g2fbu9",
"inchikey": "AKWMZTHDHYASMI-UHFFFAOYSA-N",
"smiles": "NCCCN1CC(Cc2ccc(Cl)cc2)C1"
},
"children": [
{
"id": "cmisc07ry00vz5iddkbxoyffe",
"routeId": "cmisc07rx00vt5iddszjguspb",
"moleculeId": "twzqse9n9a6k1yjh84tzlamh",
"parentId": "cmisc07ry00vw5iddnpeyytdm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050222118A1;0232;287556\",\"rsmi\":\"Br[CH2:11][CH2:10][CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:12]1[CH2:13][CH:14]([CH2:15][c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[CH2:23]1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][N:12]1[CH2:13][CH:14]([CH2:15][c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[CH2:23]1\"}",
"molecule": {
"id": "twzqse9n9a6k1yjh84tzlamh",
"inchikey": "UUOBLVARPVPIIM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCCN1CC(Cc2ccc(Cl)cc2)C1"
},
"children": [
{
"id": "cmisc07ry00w05iddlo8p5egn",
"routeId": "cmisc07rx00vt5iddszjguspb",
"moleculeId": "zdgdzxz99eaa9v2j0uskozm2",
"parentId": "cmisc07ry00vz5iddkbxoyffe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zdgdzxz99eaa9v2j0uskozm2",
"inchikey": "IOKGWQZQCNXXLD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCCBr"
},
"children": []
},
{
"id": "cmisc07ry00w15iddxaiyxvwq",
"routeId": "cmisc07rx00vt5iddszjguspb",
"moleculeId": "pwg5zu25mpob8iz82v1q59yf",
"parentId": "cmisc07ry00vz5iddkbxoyffe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pwg5zu25mpob8iz82v1q59yf",
"inchikey": "UTOUVXKYESEICL-UHFFFAOYSA-N",
"smiles": "Clc1ccc(CC2CNC2)cc1"
},
"children": []
}
]
}
]
}
]
}
}