Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1nc(-c2ccc(Sc3ccc(CCC(CO)(CO)NC(C)=O)cc3)cc2)co1
InChiKey
AEDSJWUSTUSUHN-UHFFFAOYSA-N
Route Content Hash
815f44cf0ee600969b3e752c06761e9225896673d926ffb4e9dd1d7f36363428
Route Signature
59399417cd99fa8fb818bd9f8a1a63ffb690a82ad6e535225c1788cd7e739f38
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0amr02rl7qddtvv0buez",
"signature": "59399417cd99fa8fb818bd9f8a1a63ffb690a82ad6e535225c1788cd7e739f38",
"contentHash": "815f44cf0ee600969b3e752c06761e9225896673d926ffb4e9dd1d7f36363428",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0amr02rk7qddvfh1lm6a",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00328",
"moleculeId": "f5khbrwssjqv54qa5g759x9b",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "f5khbrwssjqv54qa5g759x9b",
"inchikey": "AEDSJWUSTUSUHN-UHFFFAOYSA-N",
"smiles": "CCCc1nc(-c2ccc(Sc3ccc(CCC(CO)(CO)NC(C)=O)cc3)cc2)co1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ams02rm7qdddxgl1q2k",
"routeId": "cmisc0amr02rl7qddtvv0buez",
"moleculeId": "f5khbrwssjqv54qa5g759x9b",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323501A1;0622;1606073\",\"rsmi\":\"CCO[C:19]([C:18]([CH2:17][CH2:16][c:15]1[cH:14][cH:13][c:12]([S:11][c:10]2[cH:9][cH:8][c:7](-[c:6]3[n:5][c:4]([CH2:3][CH2:2][CH3:1])[o:32][cH:31]3)[cH:30][cH:29]2)[cH:28][cH:27]1)([C:21](OCC)=[O:22])[NH:23][C:24]([CH3:25])=[O:26])=[O:20]>CCO.O.O=P(O)(O)O.B.[K+].[K+].[Na+].[Na+].O>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([S:11][c:12]3[cH:13][cH:14][c:15]([CH2:16][CH2:17][C:18]([CH2:19][OH:20])([CH2:21][OH:22])[NH:23][C:24]([CH3:25])=[O:26])[cH:27][cH:28]3)[cH:29][cH:30]2)[cH:31][o:32]1\"}",
"molecule": {
"id": "f5khbrwssjqv54qa5g759x9b",
"inchikey": "AEDSJWUSTUSUHN-UHFFFAOYSA-N",
"smiles": "CCCc1nc(-c2ccc(Sc3ccc(CCC(CO)(CO)NC(C)=O)cc3)cc2)co1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323501A1;0602;1606069\",\"rsmi\":\"C[C:6](=O)[NH2:5].O=C([c:7]1[cH:8][cH:9][c:10]([S:11][c:12]2[cH:13][cH:14][c:15]([CH2:16][CH2:17][C:18]([NH:19][C:20]([CH3:21])=[O:22])([C:23](=[O:24])[O:25][CH2:26][CH3:27])[C:28](=[O:29])[O:30][CH2:31][CH3:32])[cH:33][cH:34]2)[cH:35][cH:36]1)[CH2:37][O:38][C:4](=O)[CH2:3][CH2:2][CH3:1]>CCOCC.Cc1ccccc1C.FB(F)F>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([S:11][c:12]3[cH:13][cH:14][c:15]([CH2:16][CH2:17][C:18]([NH:19][C:20]([CH3:21])=[O:22])([C:23](=[O:24])[O:25][CH2:26][CH3:27])[C:28](=[O:29])[O:30][CH2:31][CH3:32])[cH:33][cH:34]3)[cH:35][cH:36]2)[cH:37][o:38]1\"}",
"molecule": {
"id": "wnl3tpydwjzr71humv1a9g1d",
"inchikey": "ANOIVARFOYZYRK-UHFFFAOYSA-N",
"smiles": "CCCc1nc(-c2ccc(Sc3ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc3)cc2)co1"
},
"children": [
{
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"parentId": "cmisc0ams02rn7qddbfzwe11w",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "DLFVBJFMPXGRIB-UHFFFAOYSA-N",
"smiles": "CC(N)=O"
},
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},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323501A1;0587;1606064\",\"rsmi\":\"Cl[CH2:7][C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]([S:14][c:15]2[cH:16][cH:17][c:18]([CH2:19][CH2:20][C:21]([NH:22][C:23]([CH3:24])=[O:25])([C:26](=[O:27])[O:28][CH2:29][CH3:30])[C:31](=[O:32])[O:33][CH2:34][CH3:35])[cH:36][cH:37]2)[cH:38][cH:39]1.[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[OH:6]>CC#N.CCN(CC)CC>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]([S:14][c:15]2[cH:16][cH:17][c:18]([CH2:19][CH2:20][C:21]([NH:22][C:23]([CH3:24])=[O:25])([C:26](=[O:27])[O:28][CH2:29][CH3:30])[C:31](=[O:32])[O:33][CH2:34][CH3:35])[cH:36][cH:37]2)[cH:38][cH:39]1\"}",
"molecule": {
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"inchikey": "ISUPXACOHYTJLB-UHFFFAOYSA-N",
"smiles": "CCCC(=O)OCC(=O)c1ccc(Sc2ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc2)cc1"
},
"children": [
{
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"moleculeId": "kgbwj5l8xtp4mwl3ke6dxm62",
"parentId": "cmisc0ams02rp7qdd0pozahtv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "FERIUCNNQQJTOY-UHFFFAOYSA-N",
"smiles": "CCCC(=O)O"
},
"children": []
},
{
"id": "cmisc0amt02rr7qddoyyeq6s3",
"routeId": "cmisc0amr02rl7qddtvv0buez",
"moleculeId": "yfswblpu3tjvp5anby6oynjf",
"parentId": "cmisc0ams02rp7qdd0pozahtv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323501A1;0575;1606061\",\"rsmi\":\"Cl[C:18](=[O:19])[CH2:20][Cl:21].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([S:13][c:14]2[cH:15][cH:16][cH:17][cH:22][cH:23]2)[cH:24][cH:25]1)([NH:26][C:27]([CH3:28])=[O:29])[C:30](=[O:31])[O:32][CH2:33][CH3:34]>ClCCl.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([S:13][c:14]2[cH:15][cH:16][c:17]([C:18](=[O:19])[CH2:20][Cl:21])[cH:22][cH:23]2)[cH:24][cH:25]1)([NH:26][C:27]([CH3:28])=[O:29])[C:30](=[O:31])[O:32][CH2:33][CH3:34]\"}",
"molecule": {
"id": "yfswblpu3tjvp5anby6oynjf",
"inchikey": "MIWSCOXEOOVMGY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(CCc1ccc(Sc2ccc(C(=O)CCl)cc2)cc1)(NC(C)=O)C(=O)OCC"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20140323501A1;0572;1606060\",\"rsmi\":\"O=[C:8]([CH2:7][C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])([NH:22][C:23]([CH3:24])=[O:25])[C:26](=[O:27])[O:28][CH2:29][CH3:30])[c:9]1[cH:10][cH:11][c:12]([S:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21]1>CC[SiH](CC)CC.ClCCl.Cl[Ti](Cl)(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([S:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21]1)([NH:22][C:23]([CH3:24])=[O:25])[C:26](=[O:27])[O:28][CH2:29][CH3:30]\"}",
"molecule": {
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"inchikey": "RBNOPBDWPKLLDH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(CCc1ccc(Sc2ccccc2)cc1)(NC(C)=O)C(=O)OCC"
},
"children": [
{
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"molecule": {
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"smiles": "CCOC(=O)C(CC(=O)c1ccc(Sc2ccccc2)cc1)(NC(C)=O)C(=O)OCC"
},
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}
]
},
{
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"smiles": "O=C(Cl)CCl"
},
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}
]
}
]
}
]
}
]
}
}