Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Nc2cc(C(F)(F)F)ncn2)nc(-c2cncs2)c1
InChiKey
RBAIEXLSUWQWTA-UHFFFAOYSA-N
Route Signature
c8a69f06b381f170f3537b6b965721a293345cd8e7ff5db2cdcf9bf153d6c143
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_f24f1955eef41a8973aa33e9",
"signature": "c8a69f06b381f170f3537b6b965721a293345cd8e7ff5db2cdcf9bf153d6c143",
"contentHash": "8f58f318675835b5bc582e0e63b36bbbf7887a829fcfdec22ff38a6df9b08dd8",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_e0fe262b88ba1b48c642dc0c",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-09058",
"moleculeId": "sa_ca098d4f5759dbf0e9a42e88",
"smiles": "Cc1cc(Nc2cc(C(F)(F)F)ncn2)nc(-c2cncs2)c1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_ca098d4f5759dbf0e9a42e88",
"inchikey": "RBAIEXLSUWQWTA-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(C(F)(F)F)ncn2)nc(-c2cncs2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "3261",
"routeId": "sa_f24f1955eef41a8973aa33e9",
"moleculeId": "sa_ca098d4f5759dbf0e9a42e88",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ca098d4f5759dbf0e9a42e88",
"inchikey": "RBAIEXLSUWQWTA-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(C(F)(F)F)ncn2)nc(-c2cncs2)c1"
},
"smiles": "Cc1cc(Nc2cc(C(F)(F)F)ncn2)nc(-c2cncs2)c1",
"reactionStepId": "sa_ab2a89e52bb075ab32a33efa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160060255A1;0457;1846745\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[cH:23][c:17](-[c:18]2[cH:19][n:20][cH:21][s:22]2)[n:16]1.[NH2:5][c:6]1[n:7][cH:8][n:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15]1>C1COCCO1.CC(=O)O.CC(=O)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.CCOC(C)=O.O.O=C(O)O.O=C(O)O.[Cs+].[Cs+].[Na+].[Pd+2]>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][cH:8][n:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15]2)[n:16][c:17](-[c:18]2[cH:19][n:20][cH:21][s:22]2)[cH:23]1\"},\"mapped_reaction_smiles\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[cH:23][c:17](-[c:18]2[cH:19][n:20][cH:21][s:22]2)[n:16]1.[NH2:5][c:6]1[n:7][cH:8][n:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15]1>C1COCCO1.CC(=O)O.CC(=O)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.CCOC(C)=O.O.O=C(O)O.O=C(O)O.[Cs+].[Cs+].[Na+].[Pd+2]>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][cH:8][n:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15]2)[n:16][c:17](-[c:18]2[cH:19][n:20][cH:21][s:22]2)[cH:23]1\"}",
"reactionStep": {
"id": "sa_ab2a89e52bb075ab32a33efa",
"reactionHash": "bc49a397c5b73265f3a146e8c36455845c78d7d7dd4e04dac263c92a6679c340"
},
"children": [
{
"id": "3262",
"routeId": "sa_f24f1955eef41a8973aa33e9",
"moleculeId": "sa_10807a34bae301d6c7cdbc20",
"parentId": "3261",
"isLeaf": false,
"molecule": {
"id": "sa_10807a34bae301d6c7cdbc20",
"inchikey": "FIAIKJQZLXLGCR-UHFFFAOYSA-N",
"smiles": "N=c1cc(C(F)(F)F)nc[nH]1"
},
"smiles": "Nc1cc(C(F)(F)F)ncn1",
"reactionStepId": "sa_112808d5f3c027be29f569de",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160060255A1;0454;1846743\",\"rsmi\":\"Cl[c:2]1[n:3][cH:4][n:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11]1.[NH3:1]>CO>[NH2:1][c:2]1[n:3][cH:4][n:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11]1\"},\"mapped_reaction_smiles\":\"Cl[c:2]1[n:3][cH:4][n:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11]1.[NH3:1]>CO>[NH2:1][c:2]1[n:3][cH:4][n:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11]1\"}",
"reactionStep": {
"id": "sa_112808d5f3c027be29f569de",
"reactionHash": "83eb788c162ec258488de586d941eea1ca5025046282aa3c3c609c7ed830aa85"
},
"children": [
{
"id": "3263",
"routeId": "sa_f24f1955eef41a8973aa33e9",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "3262",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3264",
"routeId": "sa_f24f1955eef41a8973aa33e9",
"moleculeId": "sa_b8e1177c66f87c6f15740f84",
"parentId": "3262",
"isLeaf": true,
"molecule": {
"id": "sa_b8e1177c66f87c6f15740f84",
"inchikey": "TYSPDLZOMUDHQZ-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1cc(Cl)ncn1"
},
"smiles": "FC(F)(F)c1cc(Cl)ncn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3265",
"routeId": "sa_f24f1955eef41a8973aa33e9",
"moleculeId": "sa_2425d2a4a8c7d0712bd597dd",
"parentId": "3261",
"isLeaf": false,
"molecule": {
"id": "sa_2425d2a4a8c7d0712bd597dd",
"inchikey": "PYXAEAJXNSSBIH-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)nc(-c2cncs2)c1"
},
"smiles": "Cc1cc(Br)nc(-c2cncs2)c1",
"reactionStepId": "sa_bcc93e87c2906cc9420d9934",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160060255A1;0455;1846744\",\"rsmi\":\"Br[c:7]1[n:6][c:4]([Br:5])[cH:3][c:2]([CH3:1])[cH:13]1.[cH:8]1[cH:9][n:10][cH:11][s:12]1>CC(=O)N(C)C.CC(C)(C)C(=O)O.CCOC(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][c:2]1[cH:3][c:4]([Br:5])[n:6][c:7](-[c:8]2[cH:9][n:10][cH:11][s:12]2)[cH:13]1\"},\"mapped_reaction_smiles\":\"Br[c:7]1[n:6][c:4]([Br:5])[cH:3][c:2]([CH3:1])[cH:13]1.[cH:8]1[cH:9][n:10][cH:11][s:12]1>CC(=O)N(C)C.CC(C)(C)C(=O)O.CCOC(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][c:2]1[cH:3][c:4]([Br:5])[n:6][c:7](-[c:8]2[cH:9][n:10][cH:11][s:12]2)[cH:13]1\"}",
"reactionStep": {
"id": "sa_bcc93e87c2906cc9420d9934",
"reactionHash": "ae614bbb0a7cae65aabc51567806f84df1320d296a5c12795832663f8b7caddb"
},
"children": [
{
"id": "3266",
"routeId": "sa_f24f1955eef41a8973aa33e9",
"moleculeId": "sa_7aa23d9ca8f15319d9e6cd68",
"parentId": "3265",
"isLeaf": true,
"molecule": {
"id": "sa_7aa23d9ca8f15319d9e6cd68",
"inchikey": "FZWLAAWBMGSTSO-UHFFFAOYSA-N",
"smiles": "c1cscn1"
},
"smiles": "c1cscn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3267",
"routeId": "sa_f24f1955eef41a8973aa33e9",
"moleculeId": "sa_885bad841320986f6664ebec",
"parentId": "3265",
"isLeaf": true,
"molecule": {
"id": "sa_885bad841320986f6664ebec",
"inchikey": "OHBIPNNTWKNAGC-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)nc(Br)c1"
},
"smiles": "Cc1cc(Br)nc(Br)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}