Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CN2CCNCC2)CC1
InChiKey
MLDYVQLQQOEJKX-UHFFFAOYSA-N
Route Content Hash
be58b354a1ba1f096de5077187b34d7a9c581517f4e8cad901fb7bffcb9e3421
Route Signature
52043f6b4b857793d99409224044d9919799f3c24610a1457be7e63d96f9d64d
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc004v01s019dd0rxa3vqv",
"signature": "52043f6b4b857793d99409224044d9919799f3c24610a1457be7e63d96f9d64d",
"contentHash": "be58b354a1ba1f096de5077187b34d7a9c581517f4e8cad901fb7bffcb9e3421",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cz3012sa8ddizqof7gb",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05270",
"moleculeId": "a1f2ekspblhtl6nw5tmu0dk3",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "a1f2ekspblhtl6nw5tmu0dk3",
"inchikey": "MLDYVQLQQOEJKX-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CN2CCNCC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc004w01s119dd6tf0kuve",
"routeId": "cmisc004v01s019dd0rxa3vqv",
"moleculeId": "a1f2ekspblhtl6nw5tmu0dk3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160200683A1;0238;1904525\",\"rsmi\":\"c1ccc(C[N:26]2[CH2:25][CH2:24][N:23]([CH2:22][C:20]([N:19]3[CH2:18][CH2:17][CH:16]([NH:15][C:2](=[O:1])[NH:3][c:4]4[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]4)[CH2:30][CH2:29]3)=[O:21])[CH2:28][CH2:27]2)cc1>CCO.[Pd]>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]1)[NH:15][CH:16]1[CH2:17][CH2:18][N:19]([C:20](=[O:21])[CH2:22][N:23]2[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
"id": "a1f2ekspblhtl6nw5tmu0dk3",
"inchikey": "MLDYVQLQQOEJKX-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CN2CCNCC2)CC1"
},
"children": [
{
"id": "cmisc004w01s219ddkrdd5b52",
"routeId": "cmisc004v01s019dd0rxa3vqv",
"moleculeId": "fu5uzy48malywjshajrw46br",
"parentId": "cmisc004w01s119dd6tf0kuve",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160200683A1;0237;1904524\",\"rsmi\":\"O[C:20](=[O:21])[CH2:22][N:23]1[CH2:24][CH2:25][N:26]([CH2:27][c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[CH2:34][CH2:35]1.[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]1)[NH:15][CH:16]1[CH2:17][CH2:18][NH:19][CH2:36][CH2:37]1>>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]1)[NH:15][CH:16]1[CH2:17][CH2:18][N:19]([C:20](=[O:21])[CH2:22][N:23]2[CH2:24][CH2:25][N:26]([CH2:27][c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[CH2:34][CH2:35]2)[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "fu5uzy48malywjshajrw46br",
"inchikey": "JYKYIEPRMTUCEV-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CN2CCN(Cc3ccccc3)CC2)CC1"
},
"children": [
{
"id": "cmisc004w01s319ddk1l1p9gm",
"routeId": "cmisc004v01s019dd0rxa3vqv",
"moleculeId": "f1upsdtuyvakcm4xdpu6no3r",
"parentId": "cmisc004w01s219ddkrdd5b52",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160200683A1;0229;1904522\",\"rsmi\":\"CC(C)(C)OC(=O)[N:19]1[CH2:18][CH2:17][CH:16]([NH:15][C:2](=[O:1])[NH:3][c:4]2[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]2)[CH2:21][CH2:20]1>CO.Cl>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]1)[NH:15][CH:16]1[CH2:17][CH2:18][NH:19][CH2:20][CH2:21]1\"}",
"molecule": {
"id": "f1upsdtuyvakcm4xdpu6no3r",
"inchikey": "OQUBJMPZLVFOHL-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCNCC1"
},
"children": [
{
"id": "cmisc004x01s519ddd9eh565p",
"routeId": "cmisc004v01s019dd0rxa3vqv",
"moleculeId": "msuazax2d0u0jyto2cp7plpe",
"parentId": "cmisc004w01s319ddk1l1p9gm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160200683A1;0228;1904521\",\"rsmi\":\"[C:13](=[O:14])=[N:15][c:16]1[cH:17][cH:18][c:19]([O:20][C:21]([F:22])([F:23])[F:24])[cH:25][cH:26]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([NH2:12])[CH2:27][CH2:28]1>C1CCOC1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([NH:12][C:13](=[O:14])[NH:15][c:16]2[cH:17][cH:18][c:19]([O:20][C:21]([F:22])([F:23])[F:24])[cH:25][cH:26]2)[CH2:27][CH2:28]1\"}",
"molecule": {
"id": "msuazax2d0u0jyto2cp7plpe",
"inchikey": "HXUZDVDRETUVSR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1"
},
"children": [
{
"id": "cmisc004x01s619ddqy1p09hs",
"routeId": "cmisc004v01s019dd0rxa3vqv",
"moleculeId": "ca8al1ujhb03v5c895le91dn",
"parentId": "cmisc004x01s519ddd9eh565p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ca8al1ujhb03v5c895le91dn",
"inchikey": "LZRDHSFPLUWYAX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(N)CC1"
},
"children": []
},
{
"id": "cmisc004x01s719ddfkhe05um",
"routeId": "cmisc004v01s019dd0rxa3vqv",
"moleculeId": "vrxdl177idlmms9fuxhjhg8t",
"parentId": "cmisc004x01s519ddd9eh565p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vrxdl177idlmms9fuxhjhg8t",
"inchikey": "LGPKFIGMLPDYEA-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccc(OC(F)(F)F)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc004x01s419ddjirjqq5f",
"routeId": "cmisc004v01s019dd0rxa3vqv",
"moleculeId": "vue9jywggjkbgnlpvq8kgknr",
"parentId": "cmisc004w01s219ddkrdd5b52",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vue9jywggjkbgnlpvq8kgknr",
"inchikey": "FNCALUISHXHMND-UHFFFAOYSA-N",
"smiles": "O=C([O-])CN1CC[NH+](Cc2ccccc2)CC1"
},
"children": []
}
]
}
]
}
}