Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1cc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CCC(F)(F)CC4)C4CC4)c3n2)cn1
InChiKey
SLFBMDCPZFRPCP-QGZVFWFLSA-N
Route Signature
a7bed601e4b8b648e19c474fa6d76d9ded082bac03733ddaa55120ca30b43ec3
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2706c788d0e88868a510431e",
"signature": "a7bed601e4b8b648e19c474fa6d76d9ded082bac03733ddaa55120ca30b43ec3",
"contentHash": "7cdeac63c918db64e8598d2f6a9ab269d69bdc3998390aa75aad06a12e5dae85",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_52c3c8496f0cbbd8fdc002d5",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06607",
"moleculeId": "sa_b3f1e1e51cc17e2c19b93be4",
"smiles": "CCn1cc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CCC(F)(F)CC4)C4CC4)c3n2)cn1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b3f1e1e51cc17e2c19b93be4",
"inchikey": "SLFBMDCPZFRPCP-QGZVFWFLSA-N",
"smiles": "CCn1cc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CCC(F)(F)CC4)C4CC4)c3n2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15978",
"routeId": "sa_2706c788d0e88868a510431e",
"moleculeId": "sa_b3f1e1e51cc17e2c19b93be4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b3f1e1e51cc17e2c19b93be4",
"inchikey": "SLFBMDCPZFRPCP-QGZVFWFLSA-N",
"smiles": "CCn1cc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CCC(F)(F)CC4)C4CC4)c3n2)cn1"
},
"smiles": "CCn1cc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CCC(F)(F)CC4)C4CC4)c3n2)cn1",
"reactionStepId": "sa_59be3f47b75481596f379096",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110230462A1;0662;1107757\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:15][C@@H:16]([C:17](O)=[O:18])[CH:27]1[CH2:28][CH2:29]1.C[Si](C)(C)CCOC[n:10]1[c:9]2[n:8][cH:7][c:6](-[c:5]3[cH:4][n:3]([CH2:2][CH3:1])[n:33][cH:32]3)[n:31][c:30]2[c:12]([C:13](O)=[O:14])[cH:11]1.[NH:19]1[CH2:20][CH2:21][C:22]([F:23])([F:24])[CH2:25][CH2:26]1>C1CCNC1.CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(C)(C)C.C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(C3CC3)cnc21.Cl>[CH3:1][CH2:2][n:3]1[cH:4][c:5](-[c:6]2[cH:7][n:8][c:9]3[nH:10][cH:11][c:12]([C:13](=[O:14])[NH:15][C@@H:16]([C:17](=[O:18])[N:19]4[CH2:20][CH2:21][C:22]([F:23])([F:24])[CH2:25][CH2:26]4)[CH:27]4[CH2:28][CH2:29]4)[c:30]3[n:31]2)[cH:32][n:33]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[NH:15][C@@H:16]([C:17](O)=[O:18])[CH:27]1[CH2:28][CH2:29]1.C[Si](C)(C)CCOC[n:10]1[c:9]2[n:8][cH:7][c:6](-[c:5]3[cH:4][n:3]([CH2:2][CH3:1])[n:33][cH:32]3)[n:31][c:30]2[c:12]([C:13](O)=[O:14])[cH:11]1.[NH:19]1[CH2:20][CH2:21][C:22]([F:23])([F:24])[CH2:25][CH2:26]1>C1CCNC1.CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(C)(C)C.C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(C3CC3)cnc21.Cl>[CH3:1][CH2:2][n:3]1[cH:4][c:5](-[c:6]2[cH:7][n:8][c:9]3[nH:10][cH:11][c:12]([C:13](=[O:14])[NH:15][C@@H:16]([C:17](=[O:18])[N:19]4[CH2:20][CH2:21][C:22]([F:23])([F:24])[CH2:25][CH2:26]4)[CH:27]4[CH2:28][CH2:29]4)[c:30]3[n:31]2)[cH:32][n:33]1\"}",
"reactionStep": {
"id": "sa_59be3f47b75481596f379096",
"reactionHash": "8985fab933a0409f8108ca40104da3f3097885060c9277236db7a9d8a8776390"
},
"children": [
{
"id": "15979",
"routeId": "sa_2706c788d0e88868a510431e",
"moleculeId": "sa_d9315b356f5b6d072f7c741d",
"parentId": "15978",
"isLeaf": false,
"molecule": {
"id": "sa_d9315b356f5b6d072f7c741d",
"inchikey": "DUKNNQGAEWVQBF-UHFFFAOYSA-N",
"smiles": "CCn1cc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)cn1"
},
"smiles": "CCn1cc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)cn1",
"reactionStepId": "sa_6c6654893b61a8cc9a97a729",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110230462A1;0390;1107683\",\"rsmi\":\"NS(=O)(=O)[OH:15].[CH3:1][CH2:2][n:3]1[cH:4][c:5](-[c:6]2[cH:7][n:8][c:9]3[c:10]([n:11]2)[c:12]([CH:13]=[O:14])[cH:16][n:17]3[CH2:18][O:19][CH2:20][CH2:21][Si:22]([CH3:23])([CH3:24])[CH3:25])[cH:26][n:27]1>C1COCCO1.O.O=P(O)(O)O.[K+].[Na+].[O-][Cl+]O>[CH3:1][CH2:2][n:3]1[cH:4][c:5](-[c:6]2[cH:7][n:8][c:9]3[c:10]([n:11]2)[c:12]([C:13](=[O:14])[OH:15])[cH:16][n:17]3[CH2:18][O:19][CH2:20][CH2:21][Si:22]([CH3:23])([CH3:24])[CH3:25])[cH:26][n:27]1\"},\"mapped_reaction_smiles\":\"NS(=O)(=O)[OH:15].[CH3:1][CH2:2][n:3]1[cH:4][c:5](-[c:6]2[cH:7][n:8][c:9]3[c:10]([n:11]2)[c:12]([CH:13]=[O:14])[cH:16][n:17]3[CH2:18][O:19][CH2:20][CH2:21][Si:22]([CH3:23])([CH3:24])[CH3:25])[cH:26][n:27]1>C1COCCO1.O.O=P(O)(O)O.[K+].[Na+].[O-][Cl+]O>[CH3:1][CH2:2][n:3]1[cH:4][c:5](-[c:6]2[cH:7][n:8][c:9]3[c:10]([n:11]2)[c:12]([C:13](=[O:14])[OH:15])[cH:16][n:17]3[CH2:18][O:19][CH2:20][CH2:21][Si:22]([CH3:23])([CH3:24])[CH3:25])[cH:26][n:27]1\"}",
"reactionStep": {
"id": "sa_6c6654893b61a8cc9a97a729",
"reactionHash": "38b360bc76929175396063bb7647cdff8acc327b344200e07f0e30add3a8974d"
},
"children": [
{
"id": "15980",
"routeId": "sa_2706c788d0e88868a510431e",
"moleculeId": "sa_3ded2a79f41b05bb48350697",
"parentId": "15979",
"isLeaf": true,
"molecule": {
"id": "sa_3ded2a79f41b05bb48350697",
"inchikey": "IIACRCGMVDHOTQ-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)O"
},
"smiles": "NS(=O)(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15981",
"routeId": "sa_2706c788d0e88868a510431e",
"moleculeId": "sa_29295fb432ae0d7fba8d9ade",
"parentId": "15979",
"isLeaf": false,
"molecule": {
"id": "sa_29295fb432ae0d7fba8d9ade",
"inchikey": "SGHYJGKZGXLERF-UHFFFAOYSA-N",
"smiles": "CCn1cc(-c2cnc3c(n2)c(C=O)cn3COCC[Si](C)(C)C)cn1"
},
"smiles": "CCn1cc(-c2cnc3c(n2)c(C=O)cn3COCC[Si](C)(C)C)cn1",
"reactionStepId": "sa_48a53607ed557f494a5662da",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110230462A1;0389;1107682\",\"rsmi\":\"Br[c:6]1[cH:7][n:8][c:9]2[c:10]([n:11]1)[c:12]([CH:13]=[O:14])[cH:15][n:16]2[CH2:17][O:18][CH2:19][CH2:20][Si:21]([CH3:22])([CH3:23])[CH3:24].CC1(C)OB([c:5]2[cH:4][n:3]([CH2:2][CH3:1])[n:26][cH:25]2)OC1(C)C>O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][n:3]1[cH:4][c:5](-[c:6]2[cH:7][n:8][c:9]3[c:10]([n:11]2)[c:12]([CH:13]=[O:14])[cH:15][n:16]3[CH2:17][O:18][CH2:19][CH2:20][Si:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][n:26]1\"},\"mapped_reaction_smiles\":\"Br[c:6]1[cH:7][n:8][c:9]2[c:10]([n:11]1)[c:12]([CH:13]=[O:14])[cH:15][n:16]2[CH2:17][O:18][CH2:19][CH2:20][Si:21]([CH3:22])([CH3:23])[CH3:24].CC1(C)OB([c:5]2[cH:4][n:3]([CH2:2][CH3:1])[n:26][cH:25]2)OC1(C)C>O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][n:3]1[cH:4][c:5](-[c:6]2[cH:7][n:8][c:9]3[c:10]([n:11]2)[c:12]([CH:13]=[O:14])[cH:15][n:16]3[CH2:17][O:18][CH2:19][CH2:20][Si:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][n:26]1\"}",
"reactionStep": {
"id": "sa_48a53607ed557f494a5662da",
"reactionHash": "bf70af82a6763d7e483a4766deb435a06d84bdeecbcac0262df2291e28506697"
},
"children": [
{
"id": "15982",
"routeId": "sa_2706c788d0e88868a510431e",
"moleculeId": "sa_6102219cac57687fe52b0dd1",
"parentId": "15981",
"isLeaf": true,
"molecule": {
"id": "sa_6102219cac57687fe52b0dd1",
"inchikey": "RQFGYCXSMQFACA-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1cc(C=O)c2nc(Br)cnc21"
},
"smiles": "C[Si](C)(C)CCOCn1cc(C=O)c2nc(Br)cnc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15983",
"routeId": "sa_2706c788d0e88868a510431e",
"moleculeId": "sa_8527f2e669f0d460f66cfc5c",
"parentId": "15981",
"isLeaf": true,
"molecule": {
"id": "sa_8527f2e669f0d460f66cfc5c",
"inchikey": "UGCRHVPUHAXAAE-UHFFFAOYSA-N",
"smiles": "CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1"
},
"smiles": "CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "15984",
"routeId": "sa_2706c788d0e88868a510431e",
"moleculeId": "sa_c91628941596f3f315f7c783",
"parentId": "15978",
"isLeaf": true,
"molecule": {
"id": "sa_c91628941596f3f315f7c783",
"inchikey": "MJOUJKDTBGXKIU-UHFFFAOYSA-N",
"smiles": "FC1(F)CCNCC1"
},
"smiles": "FC1(F)CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15985",
"routeId": "sa_2706c788d0e88868a510431e",
"moleculeId": "sa_a17658ce87c1d4e0f3caa6d5",
"parentId": "15978",
"isLeaf": true,
"molecule": {
"id": "sa_a17658ce87c1d4e0f3caa6d5",
"inchikey": "QFVJNEASAAJIDF-SSDOTTSWSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CC1"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}