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
8f6b456fc196a15fba18a9dc991cd0f39edfe925e7908b77df8b70637f6efddf
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwpp005rzfddn0xk6z4z",
"signature": "8f6b456fc196a15fba18a9dc991cd0f39edfe925e7908b77df8b70637f6efddf",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwpp005qzfdd5910ci78",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-08179",
"moleculeId": "erf05qrjxwasl3zmg5evtsfc",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "erf05qrjxwasl3zmg5evtsfc",
"inchikey": "GUSVCGASBQJUGR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCc4nc(Cl)ccc43)ncn2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwpq005szfdd4c4ts4za",
"routeId": "cmisbzwpp005rzfddn0xk6z4z",
"moleculeId": "erf05qrjxwasl3zmg5evtsfc",
"parentId": null,
"reactionStepId": "tbc66jmnz2927fx4xol2ilhw",
"isLeaf": false,
"molecule": {
"id": "erf05qrjxwasl3zmg5evtsfc",
"inchikey": "GUSVCGASBQJUGR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCc4nc(Cl)ccc43)ncn2)CC1"
},
"reactionStep": {
"id": "tbc66jmnz2927fx4xol2ilhw",
"reactionHash": "1a20e161895f309833f9731011a71653e07fa7f11d451bdc856fa124b7dae253",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
"id": "cmisbzwpq005tzfddihpq7uoe",
"routeId": "cmisbzwpp005rzfddn0xk6z4z",
"moleculeId": "xct0jf49g410iaypqshzwgag",
"parentId": "cmisbzwpq005szfdd4c4ts4za",
"reactionStepId": "jn6mmvz16jo5ox1ixkzvuaus",
"isLeaf": false,
"molecule": {
"id": "xct0jf49g410iaypqshzwgag",
"inchikey": "OJIDDXUJOFGRCN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(Cl)ncn2)CC1"
},
"reactionStep": {
"id": "jn6mmvz16jo5ox1ixkzvuaus",
"reactionHash": "021dabd6afec92ebd54efde58333c7e7ea27b35e281440b7d26726103569fc7a",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
"id": "cmisbzwpq005vzfdd3kqvacx0",
"routeId": "cmisbzwpp005rzfddn0xk6z4z",
"moleculeId": "u0f7f0jsae0t5uv41xbnptv4",
"parentId": "cmisbzwpq005tzfddihpq7uoe",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "u0f7f0jsae0t5uv41xbnptv4",
"inchikey": "PWQLFIKTGRINFF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwpq005wzfddlbcz8ayk",
"routeId": "cmisbzwpp005rzfddn0xk6z4z",
"moleculeId": "to5sx768pp3sczzx8u41jlxn",
"parentId": "cmisbzwpq005tzfddihpq7uoe",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "to5sx768pp3sczzx8u41jlxn",
"inchikey": "XJPZKYIHCLDXST-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)ncn1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwpq005uzfddm1bwqde7",
"routeId": "cmisbzwpp005rzfddn0xk6z4z",
"moleculeId": "xtckc3jzqky7lkj865lygaet",
"parentId": "cmisbzwpq005szfdd4c4ts4za",
"reactionStepId": "wygqiho6h0vgjjtdsocvotnf",
"isLeaf": false,
"molecule": {
"id": "xtckc3jzqky7lkj865lygaet",
"inchikey": "MRQLOVIDODSOKQ-UHFFFAOYSA-N",
"smiles": "Clc1ccc2c(n1)CCN2"
},
"reactionStep": {
"id": "wygqiho6h0vgjjtdsocvotnf",
"reactionHash": "bf622784a03653fe3413d6c5c8a537c97a9846ba1aa4b1afc93ad119ba3b5930",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
"id": "cmisbzwpr005xzfddjbi8o0xr",
"routeId": "cmisbzwpp005rzfddn0xk6z4z",
"moleculeId": "g0l09heofbx936v10718aryo",
"parentId": "cmisbzwpq005uzfddm1bwqde7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "g0l09heofbx936v10718aryo",
"inchikey": "WYUIPMUZDFHKMP-UHFFFAOYSA-N",
"smiles": "O=C1Cc2nc(Cl)ccc2N1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}