Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCC(=O)N(CC1CCN(Cc2ccc(Cl)cc2)CC1)CC(c1ccccc1)c1ccccc1)c1ccccc1
InChiKey
DOWAVSFFUPKTIN-UHFFFAOYSA-N
Route Content Hash
c8710c0a71cf8ce82374bbe21d15eb1bc27b9a06e608a0b29ea10179a99c1710
Route Signature
54638440fdc8f658efc759912ac125f6a0cea655848681b5d8016d6234e3b4ea
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cts00i7a8dd9oah2cti",
"signature": "ba866ca98fa9061b723f459e14db0d284716979c1f5b3ac31a469f02fe005730",
"contentHash": "00a2f2d8902af4fc19f24bd684db53e59eee3cbdaf4588624dadec1f23bda9df",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cts00i4a8ddz9lwtxuh",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04593",
"moleculeId": "gve5n5055ulzjzg311gpiehh",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "gve5n5055ulzjzg311gpiehh",
"inchikey": "DOWAVSFFUPKTIN-UHFFFAOYSA-N",
"smiles": "O=C(NCC(=O)N(CC1CCN(Cc2ccc(Cl)cc2)CC1)CC(c1ccccc1)c1ccccc1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0ctt00i8a8ddkn1regm5",
"routeId": "cmisc0cts00i7a8dd9oah2cti",
"moleculeId": "gve5n5055ulzjzg311gpiehh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06410566B1;;561079\",\"rsmi\":\"O[C:5]([CH2:4][NH:3][C:2](=[O:1])[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1)=[O:6].[NH:7]([CH2:8][CH:9]1[CH2:10][CH2:11][N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1)[CH2:23][CH:24]([c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1)[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1>CN(C)C(On1nnc2ccccc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F.On1nnc2ccccc21>[O:1]=[C:2]([NH:3][CH2:4][C:5](=[O:6])[N:7]([CH2:8][CH:9]1[CH2:10][CH2:11][N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1)[CH2:23][CH:24]([c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1)[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1\"}",
"molecule": {
"id": "gve5n5055ulzjzg311gpiehh",
"inchikey": "DOWAVSFFUPKTIN-UHFFFAOYSA-N",
"smiles": "O=C(NCC(=O)N(CC1CCN(Cc2ccc(Cl)cc2)CC1)CC(c1ccccc1)c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc0ctt00i9a8ddf21i0gnf",
"routeId": "cmisc0cts00i7a8dd9oah2cti",
"moleculeId": "iqd2gvfy25n0by7hzw8q2no0",
"parentId": "cmisc0ctt00i8a8ddkn1regm5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06410566B1;;561078\",\"rsmi\":\"O=[CH:13][CH:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][CH:10]([CH2:11][NH2:12])[CH2:27][CH2:28]2)[cH:29][cH:30]1>CO.B>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][CH:10]([CH2:11][NH:12][CH2:13][CH:14]([c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[CH2:27][CH2:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "iqd2gvfy25n0by7hzw8q2no0",
"inchikey": "DCTXXLRYQXLRBV-UHFFFAOYSA-N",
"smiles": "Clc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1"
},
"children": [
{
"id": "cmisc0ctt00iba8dd759p55h3",
"routeId": "cmisc0cts00i7a8dd9oah2cti",
"moleculeId": "u2nq29ftqyp227db25eht4ln",
"parentId": "cmisc0ctt00i9a8ddf21i0gnf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u2nq29ftqyp227db25eht4ln",
"inchikey": "WHVIVCBGEGNBKW-UHFFFAOYSA-N",
"smiles": "NCC1CCN(Cc2ccc(Cl)cc2)CC1"
},
"children": []
},
{
"id": "cmisc0ctu00ica8ddi2rejuq5",
"routeId": "cmisc0cts00i7a8dd9oah2cti",
"moleculeId": "gbrgo4z4yvamyxiiae0co0hy",
"parentId": "cmisc0ctt00i9a8ddf21i0gnf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gbrgo4z4yvamyxiiae0co0hy",
"inchikey": "HLLGFGBLKOIZOM-UHFFFAOYSA-N",
"smiles": "O=CC(c1ccccc1)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc0ctt00iaa8ddpn7er74i",
"routeId": "cmisc0cts00i7a8dd9oah2cti",
"moleculeId": "j70bvlehes9egrcwxhx5nkng",
"parentId": "cmisc0ctt00i8a8ddkn1regm5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j70bvlehes9egrcwxhx5nkng",
"inchikey": "QIAFMBKCNZACKA-UHFFFAOYSA-N",
"smiles": "O=C(O)CN=C(O)c1ccccc1"
},
"children": []
}
]
}
}