Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F
InChiKey
UJXZWSAODAPADZ-LJAQVGFWSA-N
Route Signature
8a23fc2fed6d2e35d942bff6988ca62c3d582204afef10e5c7c8ac787457fdc0
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_126280b7231a4ea3dad41422",
"signature": "8a23fc2fed6d2e35d942bff6988ca62c3d582204afef10e5c7c8ac787457fdc0",
"contentHash": "18e7ad1ba73d7bc9db4ba817aec1d6580aa4fe8dcf2e6cdf0bd35a92d576029f",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_46518db52b84dac702c424cd",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02327",
"moleculeId": "sa_ca132ddda036a488e106563f",
"smiles": "COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ca132ddda036a488e106563f",
"inchikey": "UJXZWSAODAPADZ-LJAQVGFWSA-N",
"smiles": "COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6303",
"routeId": "sa_126280b7231a4ea3dad41422",
"moleculeId": "sa_ca132ddda036a488e106563f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ca132ddda036a488e106563f",
"inchikey": "UJXZWSAODAPADZ-LJAQVGFWSA-N",
"smiles": "COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F"
},
"smiles": "COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F",
"reactionStepId": "sa_0d32b9a0caa403499a48b03c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070249670A1;0715;512478\",\"rsmi\":\"C[O:31][C:29]([C@@H:28]([NH:27][C:25]([c:24]1[c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]2[c:16]([CH3:17])[cH:18][c:19]([CH3:20])[cH:21][c:22]2[CH3:23])[cH:9][c:8](-[c:7]2[cH:6][c:4]([F:5])[c:3]([O:2][CH3:1])[cH:41][cH:40]2)[cH:39][cH:38]1)=[O:26])[CH:32]1[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]1)=[O:30]>C1CCOC1.CCCCCC.CCOC(C)=O.CO.O.[Li+].O>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]3[c:16]([CH3:17])[cH:18][c:19]([CH3:20])[cH:21][c:22]3[CH3:23])[c:24]([C:25](=[O:26])[NH:27][C@H:28]([C:29](=[O:30])[OH:31])[CH:32]3[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]3)[cH:38][cH:39]2)[cH:40][cH:41]1\"},\"mapped_reaction_smiles\":\"C[O:31][C:29]([C@@H:28]([NH:27][C:25]([c:24]1[c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]2[c:16]([CH3:17])[cH:18][c:19]([CH3:20])[cH:21][c:22]2[CH3:23])[cH:9][c:8](-[c:7]2[cH:6][c:4]([F:5])[c:3]([O:2][CH3:1])[cH:41][cH:40]2)[cH:39][cH:38]1)=[O:26])[CH:32]1[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]1)=[O:30]>C1CCOC1.CCCCCC.CCOC(C)=O.CO.O.[Li+].O>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]3[c:16]([CH3:17])[cH:18][c:19]([CH3:20])[cH:21][c:22]3[CH3:23])[c:24]([C:25](=[O:26])[NH:27][C@H:28]([C:29](=[O:30])[OH:31])[CH:32]3[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]3)[cH:38][cH:39]2)[cH:40][cH:41]1\"}",
"reactionStep": {
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"reactionHash": "0572043306dc12d9d810633f619949694fdafefd9cf54a1b0af5389db75d4552"
},
"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "DOTSAVSBZSTQDO-PMERELPUSA-N",
"smiles": "COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)c(F)c2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1"
},
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"molecule": {
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"inchikey": "HJHZRZFONUPQAA-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(N=C=O)c(C)c1"
},
"smiles": "Cc1cc(C)c(N=C=O)c(C)c1",
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{
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},
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{
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