Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O
InChiKey
UYALKRMCLGCTCE-WURXVLGASA-N
Route Signature
65efa2d406f51d3f8c41f5c56b91a8448f9962896c8f20f46630ec187ce0f14a
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_5581e3ed38a1b86bf22069f6",
"signature": "65efa2d406f51d3f8c41f5c56b91a8448f9962896c8f20f46630ec187ce0f14a",
"contentHash": "36b38e89b2233673c81d6831bcaabf0be7c749c4b43369cbc2eab6315c0625fd",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_ac29c2aff417477a22bccc02",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-00512",
"moleculeId": "sa_7e6d95ad64916ef930c965a8",
"smiles": "C[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_7e6d95ad64916ef930c965a8",
"inchikey": "UYALKRMCLGCTCE-WURXVLGASA-N",
"smiles": "C[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9543",
"routeId": "sa_5581e3ed38a1b86bf22069f6",
"moleculeId": "sa_7e6d95ad64916ef930c965a8",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7e6d95ad64916ef930c965a8",
"inchikey": "UYALKRMCLGCTCE-WURXVLGASA-N",
"smiles": "C[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O"
},
"smiles": "C[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O",
"reactionStepId": "sa_620da3e8eae78690e3cc23ed",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07858781B2;0691;1040785\",\"rsmi\":\"O[C:13](=[O:14])[c:15]1[cH:16][c:17]2[c:18]([O:19][CH2:20][c:21]3[cH:22][o:23][c:24]4[c:25]3[cH:26][cH:27][c:28]([F:29])[cH:30]4)[cH:31][cH:32][cH:33][c:34]2[nH:35]1.[CH3:1][C@H:2]1[CH2:3][N:4]([C@@H:5]([CH3:6])[CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([NH2:12])[CH2:36][CH2:37]2)[CH2:38][CH2:39][C@@H:40]1[OH:41]>Cl.Cl.Cl>[CH3:1][C@H:2]1[CH2:3][N:4]([C@@H:5]([CH3:6])[CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([NH:12][C:13](=[O:14])[c:15]3[cH:16][c:17]4[c:18]([O:19][CH2:20][c:21]5[cH:22][o:23][c:24]6[c:25]5[cH:26][cH:27][c:28]([F:29])[cH:30]6)[cH:31][cH:32][cH:33][c:34]4[nH:35]3)[CH2:36][CH2:37]2)[CH2:38][CH2:39][C@@H:40]1[OH:41]\"},\"mapped_reaction_smiles\":\"O[C:13](=[O:14])[c:15]1[cH:16][c:17]2[c:18]([O:19][CH2:20][c:21]3[cH:22][o:23][c:24]4[c:25]3[cH:26][cH:27][c:28]([F:29])[cH:30]4)[cH:31][cH:32][cH:33][c:34]2[nH:35]1.[CH3:1][C@H:2]1[CH2:3][N:4]([C@@H:5]([CH3:6])[CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([NH2:12])[CH2:36][CH2:37]2)[CH2:38][CH2:39][C@@H:40]1[OH:41]>Cl.Cl.Cl>[CH3:1][C@H:2]1[CH2:3][N:4]([C@@H:5]([CH3:6])[CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([NH:12][C:13](=[O:14])[c:15]3[cH:16][c:17]4[c:18]([O:19][CH2:20][c:21]5[cH:22][o:23][c:24]6[c:25]5[cH:26][cH:27][c:28]([F:29])[cH:30]6)[cH:31][cH:32][cH:33][c:34]4[nH:35]3)[CH2:36][CH2:37]2)[CH2:38][CH2:39][C@@H:40]1[OH:41]\"}",
"reactionStep": {
"id": "sa_620da3e8eae78690e3cc23ed",
"reactionHash": "2803194a157fd6877f5065cda49fb54330ebd6fb3f5194b5dce629308d562761"
},
"children": [
{
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"routeId": "sa_5581e3ed38a1b86bf22069f6",
"moleculeId": "sa_e535bd8a7d27422e82d060d3",
"parentId": "9543",
"isLeaf": true,
"molecule": {
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"inchikey": "FJFTUVLATJEADG-OBJOEFQTSA-N",
"smiles": "C[C@H]1CN([C@@H](C)CN2CCC(N)CC2)CC[C@@H]1O"
},
"smiles": "C[C@H]1CN([C@@H](C)CN2CCC(N)CC2)CC[C@@H]1O",
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"template": null,
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{
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"molecule": {
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"inchikey": "UNPJPBRZIOPRSN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc2c(OCc3coc4cc(F)ccc34)cccc2[nH]1"
},
"smiles": "O=C(O)c1cc2c(OCc3coc4cc(F)ccc34)cccc2[nH]1",
"reactionStepId": "sa_8a137562c4766912069960ba",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07858781B2;0679;1040781\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][c:6]2[c:7]([O:8][CH2:9][c:10]3[cH:11][o:12][c:13]4[c:14]3[cH:15][cH:16][c:17]([F:18])[cH:19]4)[cH:20][cH:21][cH:22][c:23]2[n:24]1C(=O)OC(C)(C)C>C1CCOC1.CCO.O.[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]2[c:7]([O:8][CH2:9][c:10]3[cH:11][o:12][c:13]4[c:14]3[cH:15][cH:16][c:17]([F:18])[cH:19]4)[cH:20][cH:21][cH:22][c:23]2[nH:24]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][c:6]2[c:7]([O:8][CH2:9][c:10]3[cH:11][o:12][c:13]4[c:14]3[cH:15][cH:16][c:17]([F:18])[cH:19]4)[cH:20][cH:21][cH:22][c:23]2[n:24]1C(=O)OC(C)(C)C>C1CCOC1.CCO.O.[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]2[c:7]([O:8][CH2:9][c:10]3[cH:11][o:12][c:13]4[c:14]3[cH:15][cH:16][c:17]([F:18])[cH:19]4)[cH:20][cH:21][cH:22][c:23]2[nH:24]1\"}",
"reactionStep": {
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"reactionHash": "0b84559ddc37a6549f74554e6c32b438b7382fdf2791f72daa4c987b41c2b72f"
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"isLeaf": false,
"molecule": {
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"inchikey": "XGFSPIFDNJEWQB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(OCc3coc4cc(F)ccc34)cccc2n1C(=O)OC(C)(C)C"
},
"smiles": "CCOC(=O)c1cc2c(OCc3coc4cc(F)ccc34)cccc2n1C(=O)OC(C)(C)C",
"reactionStepId": "sa_117830ce4357c9988fe619d1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07858781B2;0677;1040780\",\"rsmi\":\"O[CH2:11][c:12]1[cH:13][o:14][c:15]2[c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21]2.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([OH:10])[cH:22][cH:23][cH:24][c:25]2[n:26]1[C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(=O)N=NC(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][o:14][c:15]4[c:16]3[cH:17][cH:18][c:19]([F:20])[cH:21]4)[cH:22][cH:23][cH:24][c:25]2[n:26]1[C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]\"},\"mapped_reaction_smiles\":\"O[CH2:11][c:12]1[cH:13][o:14][c:15]2[c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21]2.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([OH:10])[cH:22][cH:23][cH:24][c:25]2[n:26]1[C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(=O)N=NC(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][o:14][c:15]4[c:16]3[cH:17][cH:18][c:19]([F:20])[cH:21]4)[cH:22][cH:23][cH:24][c:25]2[n:26]1[C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]\"}",
"reactionStep": {
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"smiles": "OCc1coc2cc(F)ccc12"
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"smiles": "OCc1coc2cc(F)ccc12",
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"metadata": "{\"annotations\":{\"ID\":\"US07858781B2;0676;1040779\",\"rsmi\":\"CCO[C:2](=[O:1])[c:3]1[cH:4][o:5][c:6]2[c:7]1[cH:8][cH:9][c:10]([F:11])[cH:12]2>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[OH:1][CH2:2][c:3]1[cH:4][o:5][c:6]2[c:7]1[cH:8][cH:9][c:10]([F:11])[cH:12]2\"},\"mapped_reaction_smiles\":\"CCO[C:2](=[O:1])[c:3]1[cH:4][o:5][c:6]2[c:7]1[cH:8][cH:9][c:10]([F:11])[cH:12]2>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[OH:1][CH2:2][c:3]1[cH:4][o:5][c:6]2[c:7]1[cH:8][cH:9][c:10]([F:11])[cH:12]2\"}",
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"smiles": "CCOC(=O)c1coc2cc(F)ccc12"
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{
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"smiles": "CCOC(=O)c1cc2c(O)cccc2n1C(=O)OC(C)(C)C"
},
"smiles": "CCOC(=O)c1cc2c(O)cccc2n1C(=O)OC(C)(C)C",
"reactionStepId": "sa_ea71e81b67b7184c416d33ed",
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"smiles": "CCOC(=O)c1cc2c(OCc3ccccc3)cccc2n1C(=O)OC(C)(C)C"
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"smiles": "CCOC(=O)c1cc2c(OCc3ccccc3)cccc2n1C(=O)OC(C)(C)C",
"reactionStepId": "sa_f984444911737718aa59bd20",
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"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
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{
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},
"smiles": "CCOC(=O)c1cc2c(OCc3ccccc3)cccc2[nH]1",
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]
}
]
}
]
}
}