Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCc4nc(Cl)ccc43)ncn2)CC1
InChiKey
GUSVCGASBQJUGR-UHFFFAOYSA-N
Route Signature
85b832276b54fcb8cf6275edfdccf88c510b8760348c43258d842c46c3e4ed76
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_2efae966145c169b85b91b8e",
"signature": "85b832276b54fcb8cf6275edfdccf88c510b8760348c43258d842c46c3e4ed76",
"contentHash": "94112d3d8d3e4ef18021d5e483913c916a4c6f018b3c052d1fe54781160dc3f4",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_1dc936fb4492ce7b57ddffa3",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-08179",
"moleculeId": "sa_cdffbd66f4f95a73c11e0393",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCc4nc(Cl)ccc43)ncn2)CC1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_cdffbd66f4f95a73c11e0393",
"inchikey": "GUSVCGASBQJUGR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCc4nc(Cl)ccc43)ncn2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3110",
"routeId": "sa_2efae966145c169b85b91b8e",
"moleculeId": "sa_cdffbd66f4f95a73c11e0393",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_cdffbd66f4f95a73c11e0393",
"inchikey": "GUSVCGASBQJUGR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCc4nc(Cl)ccc43)ncn2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCc4nc(Cl)ccc43)ncn2)CC1",
"reactionStepId": "sa_22bd5e295666eba62729fd78",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110021491A1;0221;1004769\",\"rsmi\":\"Cl[c:17]1[n:16][cH:15][n:14][c:13]([O:12][CH:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:30][CH2:29]2)[cH:28]1.[NH:18]1[CH2:19][CH2:20][c:21]2[n:22][c:23]([Cl:24])[cH:25][cH:26][c:27]21>CCOC(C)=O.CN(C)C=O.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[n:14][cH:15][n:16][c:17]([N:18]3[CH2:19][CH2:20][c:21]4[n:22][c:23]([Cl:24])[cH:25][cH:26][c:27]43)[cH:28]2)[CH2:29][CH2:30]1\"},\"mapped_reaction_smiles\":\"Cl[c:17]1[n:16][cH:15][n:14][c:13]([O:12][CH:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:30][CH2:29]2)[cH:28]1.[NH:18]1[CH2:19][CH2:20][c:21]2[n:22][c:23]([Cl:24])[cH:25][cH:26][c:27]21>CCOC(C)=O.CN(C)C=O.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[n:14][cH:15][n:16][c:17]([N:18]3[CH2:19][CH2:20][c:21]4[n:22][c:23]([Cl:24])[cH:25][cH:26][c:27]43)[cH:28]2)[CH2:29][CH2:30]1\"}",
"reactionStep": {
"id": "sa_22bd5e295666eba62729fd78",
"reactionHash": "1a20e161895f309833f9731011a71653e07fa7f11d451bdc856fa124b7dae253"
},
"children": [
{
"id": "3111",
"routeId": "sa_2efae966145c169b85b91b8e",
"moleculeId": "sa_a75c06459e17f41b7b733a39",
"parentId": "3110",
"isLeaf": false,
"molecule": {
"id": "sa_a75c06459e17f41b7b733a39",
"inchikey": "MRQLOVIDODSOKQ-UHFFFAOYSA-N",
"smiles": "Clc1ccc2c(n1)CCN2"
},
"smiles": "Clc1ccc2c(n1)CCN2",
"reactionStepId": "sa_a1f006befeee3ef26d821b73",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110021491A1;0220;1004768\",\"rsmi\":\"O=[C:7]1[NH:6][c:5]2[cH:4][cH:3][c:2]([Cl:1])[n:10][c:9]2[CH2:8]1>C1CCOC1>[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:9]([n:10]1)[CH2:8][CH2:7][NH:6]2\"},\"mapped_reaction_smiles\":\"O=[C:7]1[NH:6][c:5]2[cH:4][cH:3][c:2]([Cl:1])[n:10][c:9]2[CH2:8]1>C1CCOC1>[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:9]([n:10]1)[CH2:8][CH2:7][NH:6]2\"}",
"reactionStep": {
"id": "sa_a1f006befeee3ef26d821b73",
"reactionHash": "bf622784a03653fe3413d6c5c8a537c97a9846ba1aa4b1afc93ad119ba3b5930"
},
"children": [
{
"id": "3112",
"routeId": "sa_2efae966145c169b85b91b8e",
"moleculeId": "sa_9382e41c74e6767cdd006f04",
"parentId": "3111",
"isLeaf": true,
"molecule": {
"id": "sa_9382e41c74e6767cdd006f04",
"inchikey": "WYUIPMUZDFHKMP-UHFFFAOYSA-N",
"smiles": "O=C1Cc2nc(Cl)ccc2N1"
},
"smiles": "O=C1Cc2nc(Cl)ccc2N1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3113",
"routeId": "sa_2efae966145c169b85b91b8e",
"moleculeId": "sa_ddfae7bb66f3844ab1c83d55",
"parentId": "3110",
"isLeaf": false,
"molecule": {
"id": "sa_ddfae7bb66f3844ab1c83d55",
"inchikey": "OJIDDXUJOFGRCN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(Cl)ncn2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(Cl)ncn2)CC1",
"reactionStepId": "sa_08a809ca7d50a9b00c83b3f5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110021491A1;0153;1004736\",\"rsmi\":\"Cl[c:13]1[n:14][cH:15][n:16][c:17]([Cl:18])[cH:19]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH2:20][CH2:21]1>C1CCOC1.CC(C)(C)O.O=C(O)O.[K+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[n:14][cH:15][n:16][c:17]([Cl:18])[cH:19]2)[CH2:20][CH2:21]1\"},\"mapped_reaction_smiles\":\"Cl[c:13]1[n:14][cH:15][n:16][c:17]([Cl:18])[cH:19]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH2:20][CH2:21]1>C1CCOC1.CC(C)(C)O.O=C(O)O.[K+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[n:14][cH:15][n:16][c:17]([Cl:18])[cH:19]2)[CH2:20][CH2:21]1\"}",
"reactionStep": {
"id": "sa_08a809ca7d50a9b00c83b3f5",
"reactionHash": "021dabd6afec92ebd54efde58333c7e7ea27b35e281440b7d26726103569fc7a"
},
"children": [
{
"id": "3114",
"routeId": "sa_2efae966145c169b85b91b8e",
"moleculeId": "sa_08f912c37482cb09c1da49c0",
"parentId": "3113",
"isLeaf": true,
"molecule": {
"id": "sa_08f912c37482cb09c1da49c0",
"inchikey": "PWQLFIKTGRINFF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3115",
"routeId": "sa_2efae966145c169b85b91b8e",
"moleculeId": "sa_db8aea1103296dc9b89dfb68",
"parentId": "3113",
"isLeaf": true,
"molecule": {
"id": "sa_db8aea1103296dc9b89dfb68",
"inchikey": "XJPZKYIHCLDXST-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)ncn1"
},
"smiles": "Clc1cc(Cl)ncn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}