Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
FC(F)(F)c1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1
InChiKey
GHXXRVROEGUYDA-UHFFFAOYSA-N
Route Signature
90d13767b53db4a2f9608894e12f3e8dba4e7e38f9e3eb80ca91d3cb0c3bdab5
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzyg014r19ddx5j9sgt4",
"signature": "90d13767b53db4a2f9608894e12f3e8dba4e7e38f9e3eb80ca91d3cb0c3bdab5",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cvr00psa8ddxcwpydm5",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04408",
"moleculeId": "lva9kb12uirzyuvprenaij8l",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lva9kb12uirzyuvprenaij8l",
"inchikey": "GHXXRVROEGUYDA-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzyg014s19ddfw8vt548",
"routeId": "cmisbzzyg014r19ddx5j9sgt4",
"moleculeId": "lva9kb12uirzyuvprenaij8l",
"parentId": null,
"reactionStepId": "yux3tqw3d2g62fxntop05roa",
"isLeaf": false,
"molecule": {
"id": "lva9kb12uirzyuvprenaij8l",
"inchikey": "GHXXRVROEGUYDA-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1"
},
"reactionStep": {
"id": "yux3tqw3d2g62fxntop05roa",
"reactionHash": "a90b1ed42d69511772f810e1c072fdcc4421c24e2d9c2d0558c65b5a87f99446",
"template": null,
"metadata": "{\"ID\":\"US20160120863A1;0324;1870657\",\"rsmi\":\"O=[CH2:11].[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][n:18]3[cH:19][c:20](-[c:21]4[cH:22][cH:23][cH:24][cH:25][cH:26]4)[cH:27][cH:28][c:29]3[n:30]2)[cH:31][cH:32]1.[NH:12]1[CH2:13][CH2:14][O:15][CH2:16][CH2:17]1>CC(=O)O.CCOC(C)=O.CO.ClCCl>[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[c:10]([CH2:11][N:12]3[CH2:13][CH2:14][O:15][CH2:16][CH2:17]3)[n:18]3[cH:19][c:20](-[c:21]4[cH:22][cH:23][cH:24][cH:25][cH:26]4)[cH:27][cH:28][c:29]3[n:30]2)[cH:31][cH:32]1\"}"
},
"children": [
{
"id": "cmisbzzyg014t19ddv1uk8kx0",
"routeId": "cmisbzzyg014r19ddx5j9sgt4",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisbzzyg014s19ddfw8vt548",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzyg014u19ddjc4bxzut",
"routeId": "cmisbzzyg014r19ddx5j9sgt4",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisbzzyg014s19ddfw8vt548",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzyh014v19ddbya4ubt4",
"routeId": "cmisbzzyg014r19ddx5j9sgt4",
"moleculeId": "akdg1veqb1uhjg7xf3oj6op1",
"parentId": "cmisbzzyg014s19ddfw8vt548",
"reactionStepId": "irh9sfwchlp46yq4s40ju7n5",
"isLeaf": false,
"molecule": {
"id": "akdg1veqb1uhjg7xf3oj6op1",
"inchikey": "IFFBYTRUJWYFMC-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(-c2cn3cc(-c4ccccc4)ccc3n2)cc1"
},
"reactionStep": {
"id": "irh9sfwchlp46yq4s40ju7n5",
"reactionHash": "09c498ad45e59c9ac0a53f8cb795729beef65cfeb7612652da1ebc6c4a6e1060",
"template": null,
"metadata": "{\"ID\":\"US20160120863A1;0323;1870656\",\"rsmi\":\"O=[C:9]([c:8]1[cH:7][cH:6][c:5]([C:2]([F:1])([F:3])[F:4])[cH:25][cH:24]1)[CH2:10]Br.[n:11]1[cH:12][c:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21][c:22]1[NH2:23]>CCO.O=C(O)O.[Na+].[Na+]>[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][n:11]3[cH:12][c:13](-[c:14]4[cH:15][cH:16][cH:17][cH:18][cH:19]4)[cH:20][cH:21][c:22]3[n:23]2)[cH:24][cH:25]1\"}"
},
"children": [
{
"id": "cmisbzzyh014w19ddvh0gnipl",
"routeId": "cmisbzzyg014r19ddx5j9sgt4",
"moleculeId": "yitgzsl3197y6a79fv10a6q6",
"parentId": "cmisbzzyh014v19ddbya4ubt4",
"reactionStepId": "c4ym9aa7aa7mz2ak58bpaw0a",
"isLeaf": false,
"molecule": {
"id": "yitgzsl3197y6a79fv10a6q6",
"inchikey": "OAPVIBHQRYFYSE-UHFFFAOYSA-N",
"smiles": "N=c1ccc(-c2ccccc2)c[nH]1"
},
"reactionStep": {
"id": "c4ym9aa7aa7mz2ak58bpaw0a",
"reactionHash": "9930ad329720d973d78ebad14252800294a9d4d5c89acfec8f8dbee4430abcac",
"template": null,
"metadata": "{\"ID\":\"US20160120863A1;0319;1870653\",\"rsmi\":\"Br[c:5]1[cH:4][n:3][c:2]([NH2:1])[cH:13][cH:12]1.OB(O)[c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1>CC#N.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][c:2]1[n:3][cH:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][cH:13]1\"}"
},
"children": [
{
"id": "cmisbzzyh014y19ddr85llsjv",
"routeId": "cmisbzzyg014r19ddx5j9sgt4",
"moleculeId": "dg45i8a2qij7cmiq9j29avq2",
"parentId": "cmisbzzyh014w19ddvh0gnipl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dg45i8a2qij7cmiq9j29avq2",
"inchikey": "WGOLHUGPTDEKCF-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Br)cn1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzyh014z19ddlj3iik7n",
"routeId": "cmisbzzyg014r19ddx5j9sgt4",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
"parentId": "cmisbzzyh014w19ddvh0gnipl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wyu0ac67w7zr1yrh8gd7rvdj",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzyh014x19ddc6jjh9pm",
"routeId": "cmisbzzyg014r19ddx5j9sgt4",
"moleculeId": "m2zvq6fe3snsvd3ea3xdvcw4",
"parentId": "cmisbzzyh014v19ddbya4ubt4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m2zvq6fe3snsvd3ea3xdvcw4",
"inchikey": "HEMROKPXTCOASZ-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccc(C(F)(F)F)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}