Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)c1cc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)ncn1
InChiKey
LJVXFSCMZUWVQZ-OKILXGFUSA-N
Route Content Hash
afeb961755e9f2ffcda752f1571e125d737ff26b1cb465232c1fcc89a2968de0
Route Signature
a69ab650402319fc451c9b774a3520c3ed05736f933d5e450faa03ea89783549
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07vu01b15iddtift6xa3",
"signature": "a69ab650402319fc451c9b774a3520c3ed05736f933d5e450faa03ea89783549",
"contentHash": "afeb961755e9f2ffcda752f1571e125d737ff26b1cb465232c1fcc89a2968de0",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07vu01b05iddgymycd7s",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07702",
"moleculeId": "srv6nwmpnyzk54gwcboxb1ru",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "srv6nwmpnyzk54gwcboxb1ru",
"inchikey": "LJVXFSCMZUWVQZ-OKILXGFUSA-N",
"smiles": "CN(C)c1cc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)ncn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07vv01b25idd759oma8g",
"routeId": "cmisc07vu01b15iddtift6xa3",
"moleculeId": "srv6nwmpnyzk54gwcboxb1ru",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090036448A1;1530;663505\",\"rsmi\":\"Cl[c:6]1[cH:5][c:4]([N:2]([CH3:1])[CH3:3])[n:27][cH:26][n:25]1.[NH2:7][C@H:8]1[CH2:9][CH2:10][C@@H:11]([NH:12][C:13](=[O:14])[c:15]2[cH:16][c:17]([F:18])[c:19]([F:20])[cH:21][cH:22]2)[CH2:23][CH2:24]1>O=C(O)O.[Na+]>[CH3:1][N:2]([CH3:3])[c:4]1[cH:5][c:6]([NH:7][C@H:8]2[CH2:9][CH2:10][C@@H:11]([NH:12][C:13](=[O:14])[c:15]3[cH:16][c:17]([F:18])[c:19]([F:20])[cH:21][cH:22]3)[CH2:23][CH2:24]2)[n:25][cH:26][n:27]1\"}",
"molecule": {
"id": "srv6nwmpnyzk54gwcboxb1ru",
"inchikey": "LJVXFSCMZUWVQZ-OKILXGFUSA-N",
"smiles": "CN(C)c1cc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)ncn1"
},
"children": [
{
"id": "cmisc07vv01b35idd859xe88f",
"routeId": "cmisc07vu01b15iddtift6xa3",
"moleculeId": "ax20hu4pwdw09kqxdab9wfh0",
"parentId": "cmisc07vv01b25idd759oma8g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090036448A1;1520;663501\",\"rsmi\":\"Cl[c:4]1[n:5][cH:6][n:7][c:8]([Cl:9])[cH:10]1.[CH3:1][NH:2][CH3:3]>C1CCOC1.CCN(C(C)C)C(C)C.O=C(O)O.[Na+]>[CH3:1][N:2]([CH3:3])[c:4]1[n:5][cH:6][n:7][c:8]([Cl:9])[cH:10]1\"}",
"molecule": {
"id": "ax20hu4pwdw09kqxdab9wfh0",
"inchikey": "WAGVAZQFCOMORW-UHFFFAOYSA-N",
"smiles": "CN(C)c1cc(Cl)ncn1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
},
{
"id": "cmisc07vw01b65iddjh38bbub",
"routeId": "cmisc07vu01b15iddtift6xa3",
"moleculeId": "to5sx768pp3sczzx8u41jlxn",
"parentId": "cmisc07vv01b35idd859xe88f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "to5sx768pp3sczzx8u41jlxn",
"inchikey": "XJPZKYIHCLDXST-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)ncn1"
},
"children": []
}
]
},
{
"id": "cmisc07vv01b45iddi3dfbvla",
"routeId": "cmisc07vu01b15iddtift6xa3",
"moleculeId": "ew2spbzrqilt87lcixp4yjiq",
"parentId": "cmisc07vv01b25idd759oma8g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090036448A1;1528;663504\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][C@H:2]1[CH2:3][CH2:4][C@@H:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([F:12])[c:13]([F:14])[cH:15][cH:16]2)[CH2:17][CH2:18]1>CCOC(C)=O.Cl>[NH2:1][C@H:2]1[CH2:3][CH2:4][C@@H:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([F:12])[c:13]([F:14])[cH:15][cH:16]2)[CH2:17][CH2:18]1\"}",
"molecule": {
"id": "ew2spbzrqilt87lcixp4yjiq",
"inchikey": "HQMCFYRDRCXBNL-AOOOYVTPSA-N",
"smiles": "N[C@H]1CC[C@@H](NC(=O)c2ccc(F)c(F)c2)CC1"
},
"children": [
{
"id": "cmisc07vw01b75idd56kt48g5",
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"moleculeId": "uyt1xklzvw7tp3dn889qrs8h",
"parentId": "cmisc07vv01b45iddi3dfbvla",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090036448A1;1526;663503\",\"rsmi\":\"O[C:14](=[O:15])[c:16]1[cH:17][c:18]([F:19])[c:20]([F:21])[cH:22][cH:23]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][CH2:11][C@@H:12]([NH2:13])[CH2:24][CH2:25]1>CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.O.On1nnc2ccccc21>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][CH2:11][C@@H:12]([NH:13][C:14](=[O:15])[c:16]2[cH:17][c:18]([F:19])[c:20]([F:21])[cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "uyt1xklzvw7tp3dn889qrs8h",
"inchikey": "CSKVRMBNKPXRHR-BETUJISGSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NC(=O)c2ccc(F)c(F)c2)CC1"
},
"children": [
{
"id": "cmisc07vw01b85iddwcvu4laj",
"routeId": "cmisc07vu01b15iddtift6xa3",
"moleculeId": "em93wgfhhoy9t7p6hsqzktce",
"parentId": "cmisc07vw01b75idd56kt48g5",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N[C@H]1CC[C@@H](N)CC1"
},
"children": []
},
{
"id": "cmisc07vw01b95idd76jaj7vr",
"routeId": "cmisc07vu01b15iddtift6xa3",
"moleculeId": "kzeddzmbr8hw78ym5oha6ctf",
"parentId": "cmisc07vw01b75idd56kt48g5",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "FPENCTDAQQQKNY-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c(F)c1"
},
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}
]
}
]
}
]
}
}