Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChiKey
SWOIHRFEOQQIIB-UHFFFAOYSA-N
Route Content Hash
097e093de2f392c6781a2c88d94bdfa10d01c1052a93244be4caa13896be0599
Route Signature
b6d814f6f0a2ebae21827e0599f23c51e0343bba720fc04acfc15741066b294d
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ad701r47qdddbc1nmxc",
"signature": "b6d814f6f0a2ebae21827e0599f23c51e0343bba720fc04acfc15741066b294d",
"contentHash": "097e093de2f392c6781a2c88d94bdfa10d01c1052a93244be4caa13896be0599",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ad701r37qddawafgt21",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04352",
"moleculeId": "c6df5gy68y3lpy4qz2odgtf5",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c6df5gy68y3lpy4qz2odgtf5",
"inchikey": "SWOIHRFEOQQIIB-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ad701r57qddbln88v4u",
"routeId": "cmisc0ad701r47qdddbc1nmxc",
"moleculeId": "c6df5gy68y3lpy4qz2odgtf5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160108035A1;0247;1865633\",\"rsmi\":\"CC[O:15][C:13]([C:12]1([S:11][c:10]2[cH:9][cH:8][n:7][c:6]3[cH:5][cH:4][c:3]([C:2]#[N:1])[cH:20][c:19]32)[CH2:16][CH2:17][CH2:18]1)=[O:14]>C1CCOC1.Cl.ClCCl.O.O.[Li+].O>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][cH:9][c:10]([S:11][C:12]3([C:13](=[O:14])[OH:15])[CH2:16][CH2:17][CH2:18]3)[c:19]2[cH:20]1\"}",
"molecule": {
"id": "c6df5gy68y3lpy4qz2odgtf5",
"inchikey": "SWOIHRFEOQQIIB-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1"
},
"children": [
{
"id": "cmisc0ad801r67qddibwqhw65",
"routeId": "cmisc0ad701r47qdddbc1nmxc",
"moleculeId": "finn29tnk6eb7b4f8i4cvby2",
"parentId": "cmisc0ad701r57qddbln88v4u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160108035A1;0245;1865632\",\"rsmi\":\"Br[c:15]1[cH:14][cH:13][c:12]2[n:11][cH:10][cH:9][c:8]([S:7][C:6]3([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:20][CH2:21][CH2:22]3)[c:19]2[cH:18]1.C[N:17](C)[CH:16]=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([S:7][c:8]2[cH:9][cH:10][n:11][c:12]3[cH:13][cH:14][c:15]([C:16]#[N:17])[cH:18][c:19]23)[CH2:20][CH2:21][CH2:22]1\"}",
"molecule": {
"id": "finn29tnk6eb7b4f8i4cvby2",
"inchikey": "NRLXQYFBARQJFK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(Sc2ccnc3ccc(C#N)cc23)CCC1"
},
"children": [
{
"id": "cmisc0ad801r77qddhgz2615v",
"routeId": "cmisc0ad701r47qdddbc1nmxc",
"moleculeId": "pyoju319cqc4z470ajot9239",
"parentId": "cmisc0ad801r67qddibwqhw65",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160108035A1;0148;1865596\",\"rsmi\":\"Br[C:6]1([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:19][CH2:20][CH2:21]1.[SH:7][c:8]1[cH:9][cH:10][n:11][c:12]2[cH:13][cH:14][c:15]([Br:16])[cH:17][c:18]12>O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([S:7][c:8]2[cH:9][cH:10][n:11][c:12]3[cH:13][cH:14][c:15]([Br:16])[cH:17][c:18]23)[CH2:19][CH2:20][CH2:21]1\"}",
"molecule": {
"id": "pyoju319cqc4z470ajot9239",
"inchikey": "JYBRTIIFKUNEHZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(Sc2ccnc3ccc(Br)cc23)CCC1"
},
"children": [
{
"id": "cmisc0ad801r97qddz9t9z8ej",
"routeId": "cmisc0ad701r47qdddbc1nmxc",
"moleculeId": "jccc0pseqndpt0blt1v60g66",
"parentId": "cmisc0ad801r77qddhgz2615v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jccc0pseqndpt0blt1v60g66",
"inchikey": "UTVNSHXHFRIXMM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(Br)CCC1"
},
"children": []
},
{
"id": "cmisc0ad801ra7qdd9xkzjbe3",
"routeId": "cmisc0ad701r47qdddbc1nmxc",
"moleculeId": "ntuzxscyou6pdelcwi6qulo2",
"parentId": "cmisc0ad801r77qddhgz2615v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160108035A1;0147;1865595\",\"rsmi\":\"Cl[c:2]1[cH:3][cH:4][n:5][c:6]2[cH:7][cH:8][c:9]([Br:10])[cH:11][c:12]12.[S-2:1]>CN(C)C=O.Cl.O.[Na+].[Na+]>[SH:1][c:2]1[cH:3][cH:4][n:5][c:6]2[cH:7][cH:8][c:9]([Br:10])[cH:11][c:12]12\"}",
"molecule": {
"id": "ntuzxscyou6pdelcwi6qulo2",
"inchikey": "WAUSSFOFROBFHB-UHFFFAOYSA-N",
"smiles": "Sc1ccnc2ccc(Br)cc12"
},
"children": [
{
"id": "cmisc0ad801rb7qddup87eboy",
"routeId": "cmisc0ad701r47qdddbc1nmxc",
"moleculeId": "cjvkg446hbs0zp9nkqx57kme",
"parentId": "cmisc0ad801ra7qdd9xkzjbe3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cjvkg446hbs0zp9nkqx57kme",
"inchikey": "KJILYZMXTLCPDQ-UHFFFAOYSA-N",
"smiles": "Clc1ccnc2ccc(Br)cc12"
},
"children": []
},
{
"id": "cmisc0ad801rc7qddb388rt8b",
"routeId": "cmisc0ad701r47qdddbc1nmxc",
"moleculeId": "ufvc49xa15qviokgmz0v05wj",
"parentId": "cmisc0ad801ra7qdd9xkzjbe3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ufvc49xa15qviokgmz0v05wj",
"inchikey": "UCKMPCXJQFINFW-UHFFFAOYSA-N",
"smiles": "[S-2]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ad801r87qdde2k5ah60",
"routeId": "cmisc0ad701r47qdddbc1nmxc",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc0ad801r67qddibwqhw65",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
}
]
}
]
}
}